[CP2K-user] [CP2K:16935] Re: SCF Run Not Converged for CELL_OPT of Cu2O
Faye Guo
uriveru at gmail.com
Tue May 10 02:23:59 UTC 2022
Dear Marcella
Thank you very much for your help. I've watched some of your lectures on
youtube which are of great help to me as a very beginner in cp2k and
computaional method.
As to my case:
1. Smaller U-J value from 5-6.8 still failed to converge the scf cycle
2. I'm confused about whether DFT+U method is right for Cu2O optimization
as the magnetic moment is only about 0.012uB( data from material project).
And I do read some papers discussing Cu2O modeling without +U information
3. I've tried the DIIS minimizer method which did converge the scf cycle
but brought about an abnormal GEO-optimization result. I guess this might
related to that DIIS method is likely to give an unstable solution
I'll try the other options to see if there's anyone could make it.
I've uploaded the input and output files for both DIIS and CG methods and I
really appreciated your help.
Bests
Chelsea
在2022年5月9日星期一 UTC+8 16:38:08<Marcella Iannuzzi> 写道：
> Dear Chelsea
>
> Some things that you can try are:
> -use diagonalisation instead of OT
> - use tighter EPS_DEFAULT
> - higher PW-cutoff
> - change the U_MINUS_J value
>
> Without having the output it is hard to guess what is going on.
>
> Regards
> Marcella
>
> On Sunday, May 8, 2022 at 5:16:12 PM UTC+2 uri... at gmail.com wrote:
>
>> Dear All,
>>
>> I've been trying to perform a CELL_OPT for Cu2O but the calculation
>> sadly cannot converge the SCF cycles.
>>
>> I tried all possible OT preconditioners with CG as minimizer by cp2k 6.1
>> edition which all failed and spin contamination even occurred under
>> full_all condition.
>>
>> I also tried the increase of max_scf from 100 to 400 as well as the
>> energy gap from 1*10-4 to 1*10-2, yet neither of them worked.
>>
>> So I'm wondering if any else had these issues and found ways to overcome
>> them? And the input file is attached as follows.
>>
>> Any help would be much appreciated. Thanks in advance.
>> Bests
>>
>> Chelsea
>>
>
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DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack
CP2K| xsmm has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Feb 19 14:40:16 CST 2020
CP2K| Program compiled on login05
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /public/sourcecode/cp2k-6.1.0/intel/cp2k-6.1.0/dat
CP2K| Input file name 1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /CP2K_basis/BASIS_MOL
GLOBAL| Potential file name /CP2K_basis/GTH_POTEN
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Cu2O
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Hygon C86 7185 32-core Processor
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 261684448 261684448 261684452 261684450
MEMORY| MemFree 221343932 221323384 236030300 228238429
MEMORY| Buffers 235872 235872 271008 258145
MEMORY| Cached 19797204 7139252 19797204 12858059
MEMORY| Slab 2384388 1271232 3260864 2082260
MEMORY| SReclaimable 1009712 472932 1106504 770148
MEMORY| MemLikelyFree 242386720 238765532 243912968 242124781
*** 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]: 4981.287
CELL_TOP| Vector a [angstrom 17.078 0.000 0.000 |a| = 17.078
CELL_TOP| Vector b [angstrom 0.000 17.078 0.000 |b| = 17.078
CELL_TOP| Vector c [angstrom 0.000 0.000 17.078 |c| = 17.078
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 4981.287
CELL| Vector a [angstrom]: 17.078 0.000 0.000 |a| = 17.078
CELL| Vector b [angstrom]: 0.000 17.078 0.000 |b| = 17.078
CELL| Vector c [angstrom]: 0.000 0.000 17.078 |c| = 17.078
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 4981.287
CELL_REF| Vector a [angstrom 17.078 0.000 0.000 |a| = 17.078
CELL_REF| Vector b [angstrom 0.000 17.078 0.000 |b| = 17.078
CELL_REF| Vector c [angstrom 0.000 0.000 17.078 |c| = 17.078
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
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
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
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 polarized}
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]: 20.00
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: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-04
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-10
QS| eps_rho_gspace: 1.0E-08
QS| eps_rho_rspace: 1.0E-08
QS| eps_gvg_rspace: 1.0E-04
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-06
ATOMIC KIND INFORMATION
1. Atomic kind: Cu Number of atoms: 256
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
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 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
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: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 6.800
An initial orbital occupation is requested:
Number of alpha electrons: 4.78
Number of beta electrons: 4.78
Preferred (initial) orbital occupation order (orbital M values): 2
-2
1
-1
0
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 100
A smearing of the orbital occupations will be performed
2. Atomic kind: O Number of atoms: 128
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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
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
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 384
- Shell sets: 384
- Shells: 2432
- Primitive Cartesian functions: 2176
- Cartesian basis functions: 9472
- Spherical basis functions: 8064
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 Cu 29 1.067400 1.067400 1.067400 11.00 63.5460
2 1 Cu 29 3.202200 3.202200 1.067400 11.00 63.5460
3 1 Cu 29 3.202200 1.067400 3.202200 11.00 63.5460
4 1 Cu 29 1.067400 3.202200 3.202200 11.00 63.5460
5 2 O 8 0.000000 0.000000 0.000000 6.00 15.9994
6 2 O 8 2.134800 2.134800 2.134800 6.00 15.9994
7 1 Cu 29 5.337000 1.067400 1.067400 11.00 63.5460
8 1 Cu 29 7.471800 3.202200 1.067400 11.00 63.5460
9 1 Cu 29 7.471800 1.067400 3.202200 11.00 63.5460
10 1 Cu 29 5.337000 3.202200 3.202200 11.00 63.5460
11 2 O 8 4.269600 0.000000 0.000000 6.00 15.9994
12 2 O 8 6.404400 2.134800 2.134800 6.00 15.9994
13 1 Cu 29 9.606600 1.067400 1.067400 11.00 63.5460
14 1 Cu 29 11.741400 3.202200 1.067400 11.00 63.5460
15 1 Cu 29 11.741400 1.067400 3.202200 11.00 63.5460
16 1 Cu 29 9.606600 3.202200 3.202200 11.00 63.5460
17 2 O 8 8.539200 0.000000 0.000000 6.00 15.9994
18 2 O 8 10.674000 2.134800 2.134800 6.00 15.9994
19 1 Cu 29 13.876200 1.067400 1.067400 11.00 63.5460
20 1 Cu 29 16.011000 3.202200 1.067400 11.00 63.5460
21 1 Cu 29 16.011000 1.067400 3.202200 11.00 63.5460
22 1 Cu 29 13.876200 3.202200 3.202200 11.00 63.5460
23 2 O 8 12.808800 0.000000 0.000000 6.00 15.9994
24 2 O 8 14.943600 2.134800 2.134800 6.00 15.9994
25 1 Cu 29 1.067400 5.337000 1.067400 11.00 63.5460
26 1 Cu 29 3.202200 7.471800 1.067400 11.00 63.5460
27 1 Cu 29 3.202200 5.337000 3.202200 11.00 63.5460
28 1 Cu 29 1.067400 7.471800 3.202200 11.00 63.5460
29 2 O 8 0.000000 4.269600 0.000000 6.00 15.9994
30 2 O 8 2.134800 6.404400 2.134800 6.00 15.9994
31 1 Cu 29 5.337000 5.337000 1.067400 11.00 63.5460
32 1 Cu 29 7.471800 7.471800 1.067400 11.00 63.5460
33 1 Cu 29 7.471800 5.337000 3.202200 11.00 63.5460
34 1 Cu 29 5.337000 7.471800 3.202200 11.00 63.5460
35 2 O 8 4.269600 4.269600 0.000000 6.00 15.9994
36 2 O 8 6.404400 6.404400 2.134800 6.00 15.9994
37 1 Cu 29 9.606600 5.337000 1.067400 11.00 63.5460
38 1 Cu 29 11.741400 7.471800 1.067400 11.00 63.5460
39 1 Cu 29 11.741400 5.337000 3.202200 11.00 63.5460
40 1 Cu 29 9.606600 7.471800 3.202200 11.00 63.5460
41 2 O 8 8.539200 4.269600 0.000000 6.00 15.9994
42 2 O 8 10.674000 6.404400 2.134800 6.00 15.9994
43 1 Cu 29 13.876200 5.337000 1.067400 11.00 63.5460
44 1 Cu 29 16.011000 7.471800 1.067400 11.00 63.5460
45 1 Cu 29 16.011000 5.337000 3.202200 11.00 63.5460
46 1 Cu 29 13.876200 7.471800 3.202200 11.00 63.5460
47 2 O 8 12.808800 4.269600 0.000000 6.00 15.9994
48 2 O 8 14.943600 6.404400 2.134800 6.00 15.9994
49 1 Cu 29 1.067400 9.606600 1.067400 11.00 63.5460
50 1 Cu 29 3.202200 11.741400 1.067400 11.00 63.5460
51 1 Cu 29 3.202200 9.606600 3.202200 11.00 63.5460
52 1 Cu 29 1.067400 11.741400 3.202200 11.00 63.5460
53 2 O 8 0.000000 8.539200 0.000000 6.00 15.9994
54 2 O 8 2.134800 10.674000 2.134800 6.00 15.9994
55 1 Cu 29 5.337000 9.606600 1.067400 11.00 63.5460
56 1 Cu 29 7.471800 11.741400 1.067400 11.00 63.5460
57 1 Cu 29 7.471800 9.606600 3.202200 11.00 63.5460
58 1 Cu 29 5.337000 11.741400 3.202200 11.00 63.5460
59 2 O 8 4.269600 8.539200 0.000000 6.00 15.9994
60 2 O 8 6.404400 10.674000 2.134800 6.00 15.9994
61 1 Cu 29 9.606600 9.606600 1.067400 11.00 63.5460
62 1 Cu 29 11.741400 11.741400 1.067400 11.00 63.5460
63 1 Cu 29 11.741400 9.606600 3.202200 11.00 63.5460
64 1 Cu 29 9.606600 11.741400 3.202200 11.00 63.5460
65 2 O 8 8.539200 8.539200 0.000000 6.00 15.9994
66 2 O 8 10.674000 10.674000 2.134800 6.00 15.9994
67 1 Cu 29 13.876200 9.606600 1.067400 11.00 63.5460
68 1 Cu 29 16.011000 11.741400 1.067400 11.00 63.5460
69 1 Cu 29 16.011000 9.606600 3.202200 11.00 63.5460
70 1 Cu 29 13.876200 11.741400 3.202200 11.00 63.5460
71 2 O 8 12.808800 8.539200 0.000000 6.00 15.9994
72 2 O 8 14.943600 10.674000 2.134800 6.00 15.9994
73 1 Cu 29 1.067400 13.876200 1.067400 11.00 63.5460
74 1 Cu 29 3.202200 16.011000 1.067400 11.00 63.5460
75 1 Cu 29 3.202200 13.876200 3.202200 11.00 63.5460
76 1 Cu 29 1.067400 16.011000 3.202200 11.00 63.5460
77 2 O 8 0.000000 12.808800 0.000000 6.00 15.9994
78 2 O 8 2.134800 14.943600 2.134800 6.00 15.9994
79 1 Cu 29 5.337000 13.876200 1.067400 11.00 63.5460
80 1 Cu 29 7.471800 16.011000 1.067400 11.00 63.5460
81 1 Cu 29 7.471800 13.876200 3.202200 11.00 63.5460
82 1 Cu 29 5.337000 16.011000 3.202200 11.00 63.5460
83 2 O 8 4.269600 12.808800 0.000000 6.00 15.9994
84 2 O 8 6.404400 14.943600 2.134800 6.00 15.9994
85 1 Cu 29 9.606600 13.876200 1.067400 11.00 63.5460
86 1 Cu 29 11.741400 16.011000 1.067400 11.00 63.5460
87 1 Cu 29 11.741400 13.876200 3.202200 11.00 63.5460
88 1 Cu 29 9.606600 16.011000 3.202200 11.00 63.5460
89 2 O 8 8.539200 12.808800 0.000000 6.00 15.9994
90 2 O 8 10.674000 14.943600 2.134800 6.00 15.9994
91 1 Cu 29 13.876200 13.876200 1.067400 11.00 63.5460
92 1 Cu 29 16.011000 16.011000 1.067400 11.00 63.5460
93 1 Cu 29 16.011000 13.876200 3.202200 11.00 63.5460
94 1 Cu 29 13.876200 16.011000 3.202200 11.00 63.5460
95 2 O 8 12.808800 12.808800 0.000000 6.00 15.9994
96 2 O 8 14.943600 14.943600 2.134800 6.00 15.9994
97 1 Cu 29 1.067400 1.067400 5.337000 11.00 63.5460
98 1 Cu 29 3.202200 3.202200 5.337000 11.00 63.5460
99 1 Cu 29 3.202200 1.067400 7.471800 11.00 63.5460
100 1 Cu 29 1.067400 3.202200 7.471800 11.00 63.5460
101 2 O 8 0.000000 0.000000 4.269600 6.00 15.9994
102 2 O 8 2.134800 2.134800 6.404400 6.00 15.9994
103 1 Cu 29 5.337000 1.067400 5.337000 11.00 63.5460
104 1 Cu 29 7.471800 3.202200 5.337000 11.00 63.5460
105 1 Cu 29 7.471800 1.067400 7.471800 11.00 63.5460
106 1 Cu 29 5.337000 3.202200 7.471800 11.00 63.5460
107 2 O 8 4.269600 0.000000 4.269600 6.00 15.9994
108 2 O 8 6.404400 2.134800 6.404400 6.00 15.9994
109 1 Cu 29 9.606600 1.067400 5.337000 11.00 63.5460
110 1 Cu 29 11.741400 3.202200 5.337000 11.00 63.5460
111 1 Cu 29 11.741400 1.067400 7.471800 11.00 63.5460
112 1 Cu 29 9.606600 3.202200 7.471800 11.00 63.5460
113 2 O 8 8.539200 0.000000 4.269600 6.00 15.9994
114 2 O 8 10.674000 2.134800 6.404400 6.00 15.9994
115 1 Cu 29 13.876200 1.067400 5.337000 11.00 63.5460
116 1 Cu 29 16.011000 3.202200 5.337000 11.00 63.5460
117 1 Cu 29 16.011000 1.067400 7.471800 11.00 63.5460
118 1 Cu 29 13.876200 3.202200 7.471800 11.00 63.5460
119 2 O 8 12.808800 0.000000 4.269600 6.00 15.9994
120 2 O 8 14.943600 2.134800 6.404400 6.00 15.9994
121 1 Cu 29 1.067400 5.337000 5.337000 11.00 63.5460
122 1 Cu 29 3.202200 7.471800 5.337000 11.00 63.5460
123 1 Cu 29 3.202200 5.337000 7.471800 11.00 63.5460
124 1 Cu 29 1.067400 7.471800 7.471800 11.00 63.5460
125 2 O 8 0.000000 4.269600 4.269600 6.00 15.9994
126 2 O 8 2.134800 6.404400 6.404400 6.00 15.9994
127 1 Cu 29 5.337000 5.337000 5.337000 11.00 63.5460
128 1 Cu 29 7.471800 7.471800 5.337000 11.00 63.5460
129 1 Cu 29 7.471800 5.337000 7.471800 11.00 63.5460
130 1 Cu 29 5.337000 7.471800 7.471800 11.00 63.5460
131 2 O 8 4.269600 4.269600 4.269600 6.00 15.9994
132 2 O 8 6.404400 6.404400 6.404400 6.00 15.9994
133 1 Cu 29 9.606600 5.337000 5.337000 11.00 63.5460
134 1 Cu 29 11.741400 7.471800 5.337000 11.00 63.5460
135 1 Cu 29 11.741400 5.337000 7.471800 11.00 63.5460
136 1 Cu 29 9.606600 7.471800 7.471800 11.00 63.5460
137 2 O 8 8.539200 4.269600 4.269600 6.00 15.9994
138 2 O 8 10.674000 6.404400 6.404400 6.00 15.9994
139 1 Cu 29 13.876200 5.337000 5.337000 11.00 63.5460
140 1 Cu 29 16.011000 7.471800 5.337000 11.00 63.5460
141 1 Cu 29 16.011000 5.337000 7.471800 11.00 63.5460
142 1 Cu 29 13.876200 7.471800 7.471800 11.00 63.5460
143 2 O 8 12.808800 4.269600 4.269600 6.00 15.9994
144 2 O 8 14.943600 6.404400 6.404400 6.00 15.9994
145 1 Cu 29 1.067400 9.606600 5.337000 11.00 63.5460
146 1 Cu 29 3.202200 11.741400 5.337000 11.00 63.5460
147 1 Cu 29 3.202200 9.606600 7.471800 11.00 63.5460
148 1 Cu 29 1.067400 11.741400 7.471800 11.00 63.5460
149 2 O 8 0.000000 8.539200 4.269600 6.00 15.9994
150 2 O 8 2.134800 10.674000 6.404400 6.00 15.9994
151 1 Cu 29 5.337000 9.606600 5.337000 11.00 63.5460
152 1 Cu 29 7.471800 11.741400 5.337000 11.00 63.5460
153 1 Cu 29 7.471800 9.606600 7.471800 11.00 63.5460
154 1 Cu 29 5.337000 11.741400 7.471800 11.00 63.5460
155 2 O 8 4.269600 8.539200 4.269600 6.00 15.9994
156 2 O 8 6.404400 10.674000 6.404400 6.00 15.9994
157 1 Cu 29 9.606600 9.606600 5.337000 11.00 63.5460
158 1 Cu 29 11.741400 11.741400 5.337000 11.00 63.5460
159 1 Cu 29 11.741400 9.606600 7.471800 11.00 63.5460
160 1 Cu 29 9.606600 11.741400 7.471800 11.00 63.5460
161 2 O 8 8.539200 8.539200 4.269600 6.00 15.9994
162 2 O 8 10.674000 10.674000 6.404400 6.00 15.9994
163 1 Cu 29 13.876200 9.606600 5.337000 11.00 63.5460
164 1 Cu 29 16.011000 11.741400 5.337000 11.00 63.5460
165 1 Cu 29 16.011000 9.606600 7.471800 11.00 63.5460
166 1 Cu 29 13.876200 11.741400 7.471800 11.00 63.5460
167 2 O 8 12.808800 8.539200 4.269600 6.00 15.9994
168 2 O 8 14.943600 10.674000 6.404400 6.00 15.9994
169 1 Cu 29 1.067400 13.876200 5.337000 11.00 63.5460
170 1 Cu 29 3.202200 16.011000 5.337000 11.00 63.5460
171 1 Cu 29 3.202200 13.876200 7.471800 11.00 63.5460
172 1 Cu 29 1.067400 16.011000 7.471800 11.00 63.5460
173 2 O 8 0.000000 12.808800 4.269600 6.00 15.9994
174 2 O 8 2.134800 14.943600 6.404400 6.00 15.9994
175 1 Cu 29 5.337000 13.876200 5.337000 11.00 63.5460
176 1 Cu 29 7.471800 16.011000 5.337000 11.00 63.5460
177 1 Cu 29 7.471800 13.876200 7.471800 11.00 63.5460
178 1 Cu 29 5.337000 16.011000 7.471800 11.00 63.5460
179 2 O 8 4.269600 12.808800 4.269600 6.00 15.9994
180 2 O 8 6.404400 14.943600 6.404400 6.00 15.9994
181 1 Cu 29 9.606600 13.876200 5.337000 11.00 63.5460
182 1 Cu 29 11.741400 16.011000 5.337000 11.00 63.5460
183 1 Cu 29 11.741400 13.876200 7.471800 11.00 63.5460
184 1 Cu 29 9.606600 16.011000 7.471800 11.00 63.5460
185 2 O 8 8.539200 12.808800 4.269600 6.00 15.9994
186 2 O 8 10.674000 14.943600 6.404400 6.00 15.9994
187 1 Cu 29 13.876200 13.876200 5.337000 11.00 63.5460
188 1 Cu 29 16.011000 16.011000 5.337000 11.00 63.5460
189 1 Cu 29 16.011000 13.876200 7.471800 11.00 63.5460
190 1 Cu 29 13.876200 16.011000 7.471800 11.00 63.5460
191 2 O 8 12.808800 12.808800 4.269600 6.00 15.9994
192 2 O 8 14.943600 14.943600 6.404400 6.00 15.9994
193 1 Cu 29 1.067400 1.067400 9.606600 11.00 63.5460
194 1 Cu 29 3.202200 3.202200 9.606600 11.00 63.5460
195 1 Cu 29 3.202200 1.067400 11.741400 11.00 63.5460
196 1 Cu 29 1.067400 3.202200 11.741400 11.00 63.5460
197 2 O 8 0.000000 0.000000 8.539200 6.00 15.9994
198 2 O 8 2.134800 2.134800 10.674000 6.00 15.9994
199 1 Cu 29 5.337000 1.067400 9.606600 11.00 63.5460
200 1 Cu 29 7.471800 3.202200 9.606600 11.00 63.5460
201 1 Cu 29 7.471800 1.067400 11.741400 11.00 63.5460
202 1 Cu 29 5.337000 3.202200 11.741400 11.00 63.5460
203 2 O 8 4.269600 0.000000 8.539200 6.00 15.9994
204 2 O 8 6.404400 2.134800 10.674000 6.00 15.9994
205 1 Cu 29 9.606600 1.067400 9.606600 11.00 63.5460
206 1 Cu 29 11.741400 3.202200 9.606600 11.00 63.5460
207 1 Cu 29 11.741400 1.067400 11.741400 11.00 63.5460
208 1 Cu 29 9.606600 3.202200 11.741400 11.00 63.5460
209 2 O 8 8.539200 0.000000 8.539200 6.00 15.9994
210 2 O 8 10.674000 2.134800 10.674000 6.00 15.9994
211 1 Cu 29 13.876200 1.067400 9.606600 11.00 63.5460
212 1 Cu 29 16.011000 3.202200 9.606600 11.00 63.5460
213 1 Cu 29 16.011000 1.067400 11.741400 11.00 63.5460
214 1 Cu 29 13.876200 3.202200 11.741400 11.00 63.5460
215 2 O 8 12.808800 0.000000 8.539200 6.00 15.9994
216 2 O 8 14.943600 2.134800 10.674000 6.00 15.9994
217 1 Cu 29 1.067400 5.337000 9.606600 11.00 63.5460
218 1 Cu 29 3.202200 7.471800 9.606600 11.00 63.5460
219 1 Cu 29 3.202200 5.337000 11.741400 11.00 63.5460
220 1 Cu 29 1.067400 7.471800 11.741400 11.00 63.5460
221 2 O 8 0.000000 4.269600 8.539200 6.00 15.9994
222 2 O 8 2.134800 6.404400 10.674000 6.00 15.9994
223 1 Cu 29 5.337000 5.337000 9.606600 11.00 63.5460
224 1 Cu 29 7.471800 7.471800 9.606600 11.00 63.5460
225 1 Cu 29 7.471800 5.337000 11.741400 11.00 63.5460
226 1 Cu 29 5.337000 7.471800 11.741400 11.00 63.5460
227 2 O 8 4.269600 4.269600 8.539200 6.00 15.9994
228 2 O 8 6.404400 6.404400 10.674000 6.00 15.9994
229 1 Cu 29 9.606600 5.337000 9.606600 11.00 63.5460
230 1 Cu 29 11.741400 7.471800 9.606600 11.00 63.5460
231 1 Cu 29 11.741400 5.337000 11.741400 11.00 63.5460
232 1 Cu 29 9.606600 7.471800 11.741400 11.00 63.5460
233 2 O 8 8.539200 4.269600 8.539200 6.00 15.9994
234 2 O 8 10.674000 6.404400 10.674000 6.00 15.9994
235 1 Cu 29 13.876200 5.337000 9.606600 11.00 63.5460
236 1 Cu 29 16.011000 7.471800 9.606600 11.00 63.5460
237 1 Cu 29 16.011000 5.337000 11.741400 11.00 63.5460
238 1 Cu 29 13.876200 7.471800 11.741400 11.00 63.5460
239 2 O 8 12.808800 4.269600 8.539200 6.00 15.9994
240 2 O 8 14.943600 6.404400 10.674000 6.00 15.9994
241 1 Cu 29 1.067400 9.606600 9.606600 11.00 63.5460
242 1 Cu 29 3.202200 11.741400 9.606600 11.00 63.5460
243 1 Cu 29 3.202200 9.606600 11.741400 11.00 63.5460
244 1 Cu 29 1.067400 11.741400 11.741400 11.00 63.5460
245 2 O 8 0.000000 8.539200 8.539200 6.00 15.9994
246 2 O 8 2.134800 10.674000 10.674000 6.00 15.9994
247 1 Cu 29 5.337000 9.606600 9.606600 11.00 63.5460
248 1 Cu 29 7.471800 11.741400 9.606600 11.00 63.5460
249 1 Cu 29 7.471800 9.606600 11.741400 11.00 63.5460
250 1 Cu 29 5.337000 11.741400 11.741400 11.00 63.5460
251 2 O 8 4.269600 8.539200 8.539200 6.00 15.9994
252 2 O 8 6.404400 10.674000 10.674000 6.00 15.9994
253 1 Cu 29 9.606600 9.606600 9.606600 11.00 63.5460
254 1 Cu 29 11.741400 11.741400 9.606600 11.00 63.5460
255 1 Cu 29 11.741400 9.606600 11.741400 11.00 63.5460
256 1 Cu 29 9.606600 11.741400 11.741400 11.00 63.5460
257 2 O 8 8.539200 8.539200 8.539200 6.00 15.9994
258 2 O 8 10.674000 10.674000 10.674000 6.00 15.9994
259 1 Cu 29 13.876200 9.606600 9.606600 11.00 63.5460
260 1 Cu 29 16.011000 11.741400 9.606600 11.00 63.5460
261 1 Cu 29 16.011000 9.606600 11.741400 11.00 63.5460
262 1 Cu 29 13.876200 11.741400 11.741400 11.00 63.5460
263 2 O 8 12.808800 8.539200 8.539200 6.00 15.9994
264 2 O 8 14.943600 10.674000 10.674000 6.00 15.9994
265 1 Cu 29 1.067400 13.876200 9.606600 11.00 63.5460
266 1 Cu 29 3.202200 16.011000 9.606600 11.00 63.5460
267 1 Cu 29 3.202200 13.876200 11.741400 11.00 63.5460
268 1 Cu 29 1.067400 16.011000 11.741400 11.00 63.5460
269 2 O 8 0.000000 12.808800 8.539200 6.00 15.9994
270 2 O 8 2.134800 14.943600 10.674000 6.00 15.9994
271 1 Cu 29 5.337000 13.876200 9.606600 11.00 63.5460
272 1 Cu 29 7.471800 16.011000 9.606600 11.00 63.5460
273 1 Cu 29 7.471800 13.876200 11.741400 11.00 63.5460
274 1 Cu 29 5.337000 16.011000 11.741400 11.00 63.5460
275 2 O 8 4.269600 12.808800 8.539200 6.00 15.9994
276 2 O 8 6.404400 14.943600 10.674000 6.00 15.9994
277 1 Cu 29 9.606600 13.876200 9.606600 11.00 63.5460
278 1 Cu 29 11.741400 16.011000 9.606600 11.00 63.5460
279 1 Cu 29 11.741400 13.876200 11.741400 11.00 63.5460
280 1 Cu 29 9.606600 16.011000 11.741400 11.00 63.5460
281 2 O 8 8.539200 12.808800 8.539200 6.00 15.9994
282 2 O 8 10.674000 14.943600 10.674000 6.00 15.9994
283 1 Cu 29 13.876200 13.876200 9.606600 11.00 63.5460
284 1 Cu 29 16.011000 16.011000 9.606600 11.00 63.5460
285 1 Cu 29 16.011000 13.876200 11.741400 11.00 63.5460
286 1 Cu 29 13.876200 16.011000 11.741400 11.00 63.5460
287 2 O 8 12.808800 12.808800 8.539200 6.00 15.9994
288 2 O 8 14.943600 14.943600 10.674000 6.00 15.9994
289 1 Cu 29 1.067400 1.067400 13.876200 11.00 63.5460
290 1 Cu 29 3.202200 3.202200 13.876200 11.00 63.5460
291 1 Cu 29 3.202200 1.067400 16.011000 11.00 63.5460
292 1 Cu 29 1.067400 3.202200 16.011000 11.00 63.5460
293 2 O 8 0.000000 0.000000 12.808800 6.00 15.9994
294 2 O 8 2.134800 2.134800 14.943600 6.00 15.9994
295 1 Cu 29 5.337000 1.067400 13.876200 11.00 63.5460
296 1 Cu 29 7.471800 3.202200 13.876200 11.00 63.5460
297 1 Cu 29 7.471800 1.067400 16.011000 11.00 63.5460
298 1 Cu 29 5.337000 3.202200 16.011000 11.00 63.5460
299 2 O 8 4.269600 0.000000 12.808800 6.00 15.9994
300 2 O 8 6.404400 2.134800 14.943600 6.00 15.9994
301 1 Cu 29 9.606600 1.067400 13.876200 11.00 63.5460
302 1 Cu 29 11.741400 3.202200 13.876200 11.00 63.5460
303 1 Cu 29 11.741400 1.067400 16.011000 11.00 63.5460
304 1 Cu 29 9.606600 3.202200 16.011000 11.00 63.5460
305 2 O 8 8.539200 0.000000 12.808800 6.00 15.9994
306 2 O 8 10.674000 2.134800 14.943600 6.00 15.9994
307 1 Cu 29 13.876200 1.067400 13.876200 11.00 63.5460
308 1 Cu 29 16.011000 3.202200 13.876200 11.00 63.5460
309 1 Cu 29 16.011000 1.067400 16.011000 11.00 63.5460
310 1 Cu 29 13.876200 3.202200 16.011000 11.00 63.5460
311 2 O 8 12.808800 0.000000 12.808800 6.00 15.9994
312 2 O 8 14.943600 2.134800 14.943600 6.00 15.9994
313 1 Cu 29 1.067400 5.337000 13.876200 11.00 63.5460
314 1 Cu 29 3.202200 7.471800 13.876200 11.00 63.5460
315 1 Cu 29 3.202200 5.337000 16.011000 11.00 63.5460
316 1 Cu 29 1.067400 7.471800 16.011000 11.00 63.5460
317 2 O 8 0.000000 4.269600 12.808800 6.00 15.9994
318 2 O 8 2.134800 6.404400 14.943600 6.00 15.9994
319 1 Cu 29 5.337000 5.337000 13.876200 11.00 63.5460
320 1 Cu 29 7.471800 7.471800 13.876200 11.00 63.5460
321 1 Cu 29 7.471800 5.337000 16.011000 11.00 63.5460
322 1 Cu 29 5.337000 7.471800 16.011000 11.00 63.5460
323 2 O 8 4.269600 4.269600 12.808800 6.00 15.9994
324 2 O 8 6.404400 6.404400 14.943600 6.00 15.9994
325 1 Cu 29 9.606600 5.337000 13.876200 11.00 63.5460
326 1 Cu 29 11.741400 7.471800 13.876200 11.00 63.5460
327 1 Cu 29 11.741400 5.337000 16.011000 11.00 63.5460
328 1 Cu 29 9.606600 7.471800 16.011000 11.00 63.5460
329 2 O 8 8.539200 4.269600 12.808800 6.00 15.9994
330 2 O 8 10.674000 6.404400 14.943600 6.00 15.9994
331 1 Cu 29 13.876200 5.337000 13.876200 11.00 63.5460
332 1 Cu 29 16.011000 7.471800 13.876200 11.00 63.5460
333 1 Cu 29 16.011000 5.337000 16.011000 11.00 63.5460
334 1 Cu 29 13.876200 7.471800 16.011000 11.00 63.5460
335 2 O 8 12.808800 4.269600 12.808800 6.00 15.9994
336 2 O 8 14.943600 6.404400 14.943600 6.00 15.9994
337 1 Cu 29 1.067400 9.606600 13.876200 11.00 63.5460
338 1 Cu 29 3.202200 11.741400 13.876200 11.00 63.5460
339 1 Cu 29 3.202200 9.606600 16.011000 11.00 63.5460
340 1 Cu 29 1.067400 11.741400 16.011000 11.00 63.5460
341 2 O 8 0.000000 8.539200 12.808800 6.00 15.9994
342 2 O 8 2.134800 10.674000 14.943600 6.00 15.9994
343 1 Cu 29 5.337000 9.606600 13.876200 11.00 63.5460
344 1 Cu 29 7.471800 11.741400 13.876200 11.00 63.5460
345 1 Cu 29 7.471800 9.606600 16.011000 11.00 63.5460
346 1 Cu 29 5.337000 11.741400 16.011000 11.00 63.5460
347 2 O 8 4.269600 8.539200 12.808800 6.00 15.9994
348 2 O 8 6.404400 10.674000 14.943600 6.00 15.9994
349 1 Cu 29 9.606600 9.606600 13.876200 11.00 63.5460
350 1 Cu 29 11.741400 11.741400 13.876200 11.00 63.5460
351 1 Cu 29 11.741400 9.606600 16.011000 11.00 63.5460
352 1 Cu 29 9.606600 11.741400 16.011000 11.00 63.5460
353 2 O 8 8.539200 8.539200 12.808800 6.00 15.9994
354 2 O 8 10.674000 10.674000 14.943600 6.00 15.9994
355 1 Cu 29 13.876200 9.606600 13.876200 11.00 63.5460
356 1 Cu 29 16.011000 11.741400 13.876200 11.00 63.5460
357 1 Cu 29 16.011000 9.606600 16.011000 11.00 63.5460
358 1 Cu 29 13.876200 11.741400 16.011000 11.00 63.5460
359 2 O 8 12.808800 8.539200 12.808800 6.00 15.9994
360 2 O 8 14.943600 10.674000 14.943600 6.00 15.9994
361 1 Cu 29 1.067400 13.876200 13.876200 11.00 63.5460
362 1 Cu 29 3.202200 16.011000 13.876200 11.00 63.5460
363 1 Cu 29 3.202200 13.876200 16.011000 11.00 63.5460
364 1 Cu 29 1.067400 16.011000 16.011000 11.00 63.5460
365 2 O 8 0.000000 12.808800 12.808800 6.00 15.9994
366 2 O 8 2.134800 14.943600 14.943600 6.00 15.9994
367 1 Cu 29 5.337000 13.876200 13.876200 11.00 63.5460
368 1 Cu 29 7.471800 16.011000 13.876200 11.00 63.5460
369 1 Cu 29 7.471800 13.876200 16.011000 11.00 63.5460
370 1 Cu 29 5.337000 16.011000 16.011000 11.00 63.5460
371 2 O 8 4.269600 12.808800 12.808800 6.00 15.9994
372 2 O 8 6.404400 14.943600 14.943600 6.00 15.9994
373 1 Cu 29 9.606600 13.876200 13.876200 11.00 63.5460
374 1 Cu 29 11.741400 16.011000 13.876200 11.00 63.5460
375 1 Cu 29 11.741400 13.876200 16.011000 11.00 63.5460
376 1 Cu 29 9.606600 16.011000 16.011000 11.00 63.5460
377 2 O 8 8.539200 12.808800 12.808800 6.00 15.9994
378 2 O 8 10.674000 14.943600 14.943600 6.00 15.9994
379 1 Cu 29 13.876200 13.876200 13.876200 11.00 63.5460
380 1 Cu 29 16.011000 16.011000 13.876200 11.00 63.5460
381 1 Cu 29 16.011000 13.876200 16.011000 11.00 63.5460
382 1 Cu 29 13.876200 16.011000 16.011000 11.00 63.5460
383 2 O 8 12.808800 12.808800 12.808800 6.00 15.9994
384 2 O 8 14.943600 14.943600 14.943600 6.00 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3336E-02 Volume (a.u.^3) 33615.3897
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1945E-01 Volume (a.u.^3) 33615.3897
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.9006E-01 Volume (a.u.^3) 33615.3897
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5252 Volume (a.u.^3) 33615.3897
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 19
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 19
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 19
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 68.0 68 68
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 68.0 68 68
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 58.0 58 58
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 4981.287
CELL| Vector a [angstrom]: 17.078 0.000 0.000 |a| = 17.078
CELL| Vector b [angstrom]: 0.000 17.078 0.000 |b| = 17.078
CELL| Vector c [angstrom]: 0.000 0.000 17.078 |c| = 17.078
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:263 :: User requested to restart the ***
*** wavefunction from the file named: Cu2O-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Cu
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity not specified
S [ 2.00 2.00 2.00] 1.00
P [ 6.00 6.00]
D 10.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.34628 -47.026614018559
2 18.7151 -34.210324963570
3 5.09582 -46.669499324698
4 0.374284 -47.674645733903
5 0.427710 -47.678202772581
6 0.222679 -47.687066085570
7 0.886961E-02 -47.690485224550
8 0.122938 -47.689443403488
9 0.163195E-02 -47.690623675365
10 0.461023E-02 -47.690622278001
11 0.244097E-02 -47.690623427448
12 0.760967E-04 -47.690623875160
13 0.592769E-04 -47.690623875331
14 0.185543E-06 -47.690623875596
Energy components [Hartree] Total Energy :: -47.690623875596
Band Energy :: -1.733901985829
Kinetic Energy :: 70.782180775588
Potential Energy :: -118.472804651184
Virial (-V/T) :: 1.673765958509
Core Energy :: -88.493777294115
XC Energy :: -7.514089005747
Coulomb Energy :: 48.317242424266
Total Pseudopotential Energy :: -159.367714000828
Local Pseudopotential Energy :: -110.592889348310
Nonlocal Pseudopotential Energy :: -48.774824652518
Confinement :: 0.917559311252
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.138206 -3.760775
1 2 10.000 -0.159570 -4.342110
Total Electron Density at R=0: 0.000061
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 1.67054 -14.836051221656
2 2.12470 -14.897900780399
3 0.100150 -15.654295189160
4 0.189307E-01 -15.655828842238
5 0.464435E-02 -15.655882433232
6 0.259395E-02 -15.655884790195
7 0.516014E-04 -15.655885857622
8 0.157374E-05 -15.655885858066
9 0.783512E-06 -15.655885858066
Energy components [Hartree] Total Energy :: -15.655885858066
Band Energy :: -2.983129541149
Kinetic Energy :: 11.754767937471
Potential Energy :: -27.410653795537
Virial (-V/T) :: 2.331875366774
Core Energy :: -26.153524299614
XC Energy :: -3.157392735430
Coulomb Energy :: 13.655031176977
Total Pseudopotential Energy :: -37.943031004163
Local Pseudopotential Energy :: -39.220423834999
Nonlocal Pseudopotential Energy :: 1.277392830837
Confinement :: 0.347387670777
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.861523 -23.443221
1 1 4.000 -0.315021 -8.572160
Total Electron Density at R=0: 0.000093
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1792 1792.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1792 1792.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 62.1 0.00203256 -14265.2908192281 -1.43E+04
2 OT DIIS 0.15E+00 13.8 0.00161921 -14277.2771252777 -1.20E+01
3 OT DIIS 0.15E+00 15.6 0.00082926 -14292.5202354304 -1.52E+01
4 OT DIIS 0.15E+00 13.6 0.00066697 -14300.8145674725 -8.29E+00
5 OT DIIS 0.15E+00 15.8 0.00056788 -14307.3679590238 -6.55E+00
6 OT DIIS 0.15E+00 13.8 0.00044188 -14315.2062725830 -7.84E+00
7 OT DIIS 0.15E+00 15.4 0.00038179 -14319.2103931766 -4.00E+00
8 OT DIIS 0.15E+00 13.4 0.00032963 -14322.5948851981 -3.38E+00
9 OT DIIS 0.15E+00 13.7 0.00030649 -14324.2416965266 -1.65E+00
10 OT DIIS 0.15E+00 15.8 0.00027126 -14327.0335557099 -2.79E+00
11 OT DIIS 0.15E+00 13.5 0.00025431 -14328.1756294720 -1.14E+00
12 OT DIIS 0.15E+00 15.6 0.00023397 -14329.2027211495 -1.03E+00
13 OT DIIS 0.15E+00 13.1 0.00023059 -14329.3588388565 -1.56E-01
14 OT DIIS 0.15E+00 14.5 0.00022042 -14329.9760336863 -6.17E-01
15 OT DIIS 0.15E+00 13.7 0.00020123 -14331.5393232885 -1.56E+00
16 OT DIIS 0.15E+00 13.2 0.00018804 -14332.4662796217 -9.27E-01
17 OT DIIS 0.15E+00 16.1 0.00015762 -14334.6839050668 -2.22E+00
18 OT DIIS 0.15E+00 13.4 0.00014731 -14335.3379326775 -6.54E-01
19 OT DIIS 0.15E+00 15.7 0.00014259 -14335.7860499177 -4.48E-01
20 OT DIIS 0.15E+00 13.6 0.00013346 -14336.2484324360 -4.62E-01
21 OT DIIS 0.15E+00 15.3 0.00011277 -14337.0715074018 -8.23E-01
22 OT DIIS 0.15E+00 13.3 0.00010849 -14337.2884558705 -2.17E-01
23 OT DIIS 0.15E+00 13.4 0.00009442 -14338.2430137438 -9.55E-01
24 OT DIIS 0.15E+00 15.5 0.00008961 -14338.4183088227 -1.75E-01
25 OT DIIS 0.15E+00 13.6 0.00008444 -14338.6681252876 -2.50E-01
26 OT DIIS 0.15E+00 15.7 0.00008347 -14338.6671311331 9.94E-04
27 OT DIIS 0.15E+00 14.2 0.00008103 -14338.7666864967 -9.96E-02
28 OT DIIS 0.15E+00 15.2 0.00007254 -14339.3465987063 -5.80E-01
29 OT DIIS 0.15E+00 13.3 0.00007024 -14339.4255404222 -7.89E-02
30 OT DIIS 0.15E+00 16.1 0.00006373 -14339.6001074071 -1.75E-01
31 OT DIIS 0.15E+00 13.9 0.00006230 -14339.6615977280 -6.15E-02
32 OT DIIS 0.15E+00 15.6 0.00005646 -14339.8426465440 -1.81E-01
33 OT DIIS 0.15E+00 13.1 0.00005828 -14339.8165770676 2.61E-02
34 OT DIIS 0.15E+00 15.0 0.00005454 -14339.8711186767 -5.45E-02
35 OT DIIS 0.15E+00 13.2 0.00005135 -14339.9989634811 -1.28E-01
36 OT DIIS 0.15E+00 13.4 0.00004984 -14340.0413313067 -4.24E-02
37 OT DIIS 0.15E+00 14.9 0.00004482 -14340.3062422300 -2.65E-01
38 OT DIIS 0.15E+00 13.3 0.00004348 -14340.3554647667 -4.92E-02
39 OT SD 0.15E+00 16.1 0.00003991 -14340.5219115886 -1.66E-01
40 OT DIIS 0.15E+00 13.2 0.00003943 -14340.5146903339 7.22E-03
41 OT DIIS 0.15E+00 16.5 0.00003601 -14340.5698315502 -5.51E-02
42 OT DIIS 0.15E+00 13.1 0.00003492 -14340.6944995019 -1.25E-01
43 OT SD 0.15E+00 15.2 0.00003507 -14340.6826331095 1.19E-02
44 OT DIIS 0.15E+00 13.1 0.00003469 -14340.6788604051 3.77E-03
45 OT DIIS 0.15E+00 15.2 0.00003104 -14340.7751137677 -9.63E-02
46 OT DIIS 0.15E+00 13.1 0.00003034 -14340.8147608398 -3.96E-02
47 OT DIIS 0.15E+00 14.4 0.00002905 -14340.8459096383 -3.11E-02
48 OT DIIS 0.15E+00 14.1 0.00002740 -14340.8597865970 -1.39E-02
49 OT DIIS 0.15E+00 13.2 0.00002639 -14340.8730086560 -1.32E-02
50 OT DIIS 0.15E+00 15.2 0.00002336 -14340.9516040932 -7.86E-02
51 OT DIIS 0.15E+00 13.2 0.00002265 -14340.9801228727 -2.85E-02
52 OT DIIS 0.15E+00 15.6 0.00002198 -14340.9934076666 -1.33E-02
53 OT DIIS 0.15E+00 13.1 0.00002033 -14341.0256286925 -3.22E-02
54 OT DIIS 0.15E+00 15.9 0.00002004 -14341.0308421663 -5.21E-03
55 OT DIIS 0.15E+00 13.2 0.00001819 -14341.0903540410 -5.95E-02
56 OT DIIS 0.15E+00 14.9 0.00001794 -14341.0880484261 2.31E-03
57 OT DIIS 0.15E+00 13.2 0.00001746 -14341.0844996629 3.55E-03
58 OT DIIS 0.15E+00 15.5 0.00001607 -14341.1004182221 -1.59E-02
59 OT DIIS 0.15E+00 13.3 0.00001484 -14341.1365564689 -3.61E-02
60 OT DIIS 0.15E+00 15.7 0.00001428 -14341.1404513855 -3.89E-03
61 OT DIIS 0.15E+00 13.2 0.00001370 -14341.1423965082 -1.95E-03
62 OT DIIS 0.15E+00 13.2 0.00001350 -14341.1457869697 -3.39E-03
63 OT DIIS 0.15E+00 16.8 0.00001293 -14341.1643364329 -1.85E-02
64 OT DIIS 0.15E+00 13.3 0.00001227 -14341.1749741356 -1.06E-02
65 OT DIIS 0.15E+00 15.5 0.00001206 -14341.1779819046 -3.01E-03
66 OT DIIS 0.15E+00 13.6 0.00001140 -14341.1875448694 -9.56E-03
67 OT DIIS 0.15E+00 15.6 0.00001119 -14341.1904295759 -2.88E-03
68 OT DIIS 0.15E+00 13.3 0.00001059 -14341.2023524217 -1.19E-02
69 OT DIIS 0.15E+00 15.5 0.00001050 -14341.2098144781 -7.46E-03
70 OT DIIS 0.15E+00 13.5 0.00001041 -14341.2106598854 -8.45E-04
71 OT DIIS 0.15E+00 13.2 0.00001009 -14341.2205244711 -9.86E-03
72 OT DIIS 0.15E+00 17.1 0.00000998 -14341.2255980802 -5.07E-03
73 OT DIIS 0.15E+00 13.3 0.00000957 -14341.2423780371 -1.68E-02
74 OT DIIS 0.15E+00 16.4 0.00000950 -14341.2447522648 -2.37E-03
75 OT DIIS 0.15E+00 13.5 0.00000940 -14341.2429859566 1.77E-03
76 OT DIIS 0.15E+00 15.4 0.00000912 -14341.2442278168 -1.24E-03
77 OT DIIS 0.15E+00 13.4 0.00000900 -14341.2443282446 -1.00E-04
78 OT DIIS 0.15E+00 15.6 0.00000882 -14341.2525612408 -8.23E-03
79 OT DIIS 0.15E+00 14.4 0.00000879 -14341.2545062380 -1.94E-03
80 OT DIIS 0.15E+00 16.5 0.00000876 -14341.2559057825 -1.40E-03
81 OT DIIS 0.15E+00 15.3 0.00000859 -14341.2662512810 -1.03E-02
82 OT DIIS 0.15E+00 15.4 0.00000850 -14341.2719639715 -5.71E-03
83 OT DIIS 0.15E+00 13.3 0.00000845 -14341.2722080017 -2.44E-04
84 OT DIIS 0.15E+00 16.2 0.00000837 -14341.2720609109 1.47E-04
85 OT DIIS 0.15E+00 13.3 0.00000819 -14341.2761677245 -4.11E-03
86 OT DIIS 0.15E+00 13.7 0.00000814 -14341.2770678879 -9.00E-04
87 OT DIIS 0.15E+00 15.3 0.00000794 -14341.2826793086 -5.61E-03
88 OT DIIS 0.15E+00 13.7 0.00000783 -14341.2866822269 -4.00E-03
89 OT DIIS 0.15E+00 15.9 0.00000776 -14341.2885367461 -1.85E-03
90 OT DIIS 0.15E+00 13.3 0.00000772 -14341.2887697975 -2.33E-04
91 OT DIIS 0.15E+00 16.1 0.00000755 -14341.2930216116 -4.25E-03
92 OT DIIS 0.15E+00 13.4 0.00000745 -14341.2982326228 -5.21E-03
93 OT DIIS 0.15E+00 15.5 0.00000733 -14341.3023991248 -4.17E-03
94 OT DIIS 0.15E+00 13.4 0.00000724 -14341.3055706318 -3.17E-03
95 OT DIIS 0.15E+00 16.0 0.00000706 -14341.3105796503 -5.01E-03
96 OT DIIS 0.15E+00 13.4 0.00000695 -14341.3138034376 -3.22E-03
97 OT DIIS 0.15E+00 15.7 0.00000680 -14341.3167506096 -2.95E-03
98 OT DIIS 0.15E+00 13.9 0.00000672 -14341.3188586949 -2.11E-03
99 OT DIIS 0.15E+00 14.3 0.00000671 -14341.3188331331 2.56E-05
100 OT DIIS 0.15E+00 13.9 0.00000662 -14341.3174541488 1.38E-03
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -3583.9999892464 0.0000107536
Core density on regular grids: 3583.9999683979 -0.0000316021
Total charge density on r-space grids: -0.0000208484
Total charge density g-space grids: -0.0000208484
Overlap energy of the core charge distribution: 0.00002087376103
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7146.92752118953922
Hartree energy: 2741.28461020389568
Exchange-correlation energy: -2443.71158536280200
Dispersion energy: -3.41875817333537
DFT+U energy: 20.06518660494027
Total energy: -14341.31745414877878
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0002083508
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381887 5.381887 0.236225 -0.000000
2 Cu 1 5.383540 5.383540 0.232920 0.000001
3 Cu 1 5.383981 5.383981 0.232039 0.000000
4 Cu 1 5.385993 5.385993 0.228015 0.000000
5 O 2 3.234366 3.234366 -0.468732 -0.000000
6 O 2 3.235786 3.235786 -0.471573 -0.000000
7 Cu 1 5.377893 5.377895 0.244212 -0.000002
8 Cu 1 5.382724 5.382726 0.234550 -0.000002
9 Cu 1 5.378781 5.378863 0.242356 -0.000082
10 Cu 1 5.378354 5.378356 0.243290 -0.000002
11 O 2 3.236466 3.236466 -0.472932 -0.000000
12 O 2 3.239216 3.239216 -0.478432 -0.000000
13 Cu 1 5.375493 5.375483 0.249024 0.000010
14 Cu 1 5.386891 5.386891 0.226218 -0.000000
15 Cu 1 5.381910 5.381910 0.236180 -0.000000
16 Cu 1 5.380369 5.380364 0.239267 0.000005
17 O 2 3.239200 3.239200 -0.478400 0.000000
18 O 2 3.237624 3.237624 -0.475248 -0.000000
19 Cu 1 5.381614 5.381614 0.236772 -0.000000
20 Cu 1 5.383764 5.383764 0.232472 0.000000
21 Cu 1 5.385025 5.385025 0.229951 0.000000
22 Cu 1 5.384922 5.384923 0.230155 -0.000000
23 O 2 3.237236 3.237236 -0.474472 -0.000000
24 O 2 3.233299 3.233299 -0.466598 0.000000
25 Cu 1 5.385643 5.385643 0.228715 0.000000
26 Cu 1 5.380937 5.380937 0.238126 0.000000
27 Cu 1 5.383497 5.383497 0.233006 0.000000
28 Cu 1 5.380280 5.380280 0.239441 -0.000000
29 O 2 3.232266 3.232266 -0.464532 -0.000000
30 O 2 3.236083 3.236083 -0.472166 0.000000
31 Cu 1 5.381966 5.381965 0.236069 0.000001
32 Cu 1 5.381827 5.381827 0.236345 0.000000
33 Cu 1 5.378365 5.378365 0.243270 -0.000000
34 Cu 1 5.382237 5.382237 0.235527 0.000000
35 O 2 3.236454 3.236454 -0.472908 -0.000000
36 O 2 3.239520 3.239520 -0.479039 -0.000000
37 Cu 1 5.381932 5.381932 0.236135 0.000000
38 Cu 1 5.386496 5.386497 0.227007 -0.000000
39 Cu 1 5.378679 5.378679 0.242643 -0.000000
40 Cu 1 5.380680 5.380680 0.238640 0.000000
41 O 2 3.238257 3.238257 -0.476515 -0.000000
42 O 2 3.236005 3.236005 -0.472009 0.000000
43 Cu 1 5.384672 5.384672 0.230656 -0.000000
44 Cu 1 5.387517 5.387517 0.224966 0.000000
45 Cu 1 5.386830 5.386830 0.226341 -0.000000
46 Cu 1 5.379106 5.379106 0.241787 -0.000000
47 O 2 3.232845 3.232845 -0.465690 0.000000
48 O 2 3.233675 3.233675 -0.467349 0.000000
49 Cu 1 5.384580 5.384580 0.230839 0.000000
50 Cu 1 5.378477 5.378477 0.243046 -0.000000
51 Cu 1 5.378144 5.378144 0.243711 0.000000
52 Cu 1 5.377232 5.377232 0.245537 0.000000
53 O 2 3.234369 3.234369 -0.468739 -0.000000
54 O 2 3.239203 3.239203 -0.478407 -0.000000
55 Cu 1 5.380329 5.380329 0.239342 -0.000000
56 Cu 1 5.380136 5.380135 0.239729 0.000001
57 Cu 1 5.373962 5.373962 0.252076 0.000000
58 Cu 1 5.384369 5.384368 0.231263 0.000000
59 O 2 3.239057 3.239057 -0.478114 -0.000000
60 O 2 3.240558 3.240558 -0.481116 0.000000
61 Cu 1 5.384209 5.384209 0.231582 -0.000000
62 Cu 1 5.381417 5.381417 0.237167 -0.000000
63 Cu 1 5.377341 5.377340 0.245319 0.000000
64 Cu 1 5.380076 5.380075 0.239849 0.000000
65 O 2 3.239799 3.239799 -0.479598 0.000000
66 O 2 3.239190 3.239190 -0.478379 -0.000000
67 Cu 1 5.385386 5.385386 0.229228 0.000000
68 Cu 1 5.380273 5.380273 0.239454 0.000000
69 Cu 1 5.378376 5.378376 0.243248 0.000000
70 Cu 1 5.380800 5.380800 0.238401 0.000000
71 O 2 3.234196 3.234196 -0.468392 0.000000
72 O 2 3.237944 3.237944 -0.475889 -0.000000
73 Cu 1 5.382023 5.382023 0.235954 0.000000
74 Cu 1 5.379140 5.379140 0.241721 0.000000
75 Cu 1 5.379293 5.379293 0.241414 0.000000
76 Cu 1 5.379722 5.379722 0.240556 0.000000
77 O 2 3.239407 3.239407 -0.478815 -0.000000
78 O 2 3.240443 3.240443 -0.480885 -0.000000
79 Cu 1 5.378557 5.378558 0.242885 -0.000000
80 Cu 1 5.380200 5.380190 0.239611 0.000010
81 Cu 1 5.379533 5.379534 0.240932 -0.000001
82 Cu 1 5.380635 5.380630 0.238735 0.000005
83 O 2 3.239830 3.239830 -0.479660 0.000000
84 O 2 3.241685 3.241684 -0.483369 0.000000
85 Cu 1 5.376519 5.376521 0.246960 -0.000001
86 Cu 1 5.382499 5.382500 0.235001 -0.000001
87 Cu 1 5.379375 5.379374 0.241251 0.000001
88 Cu 1 5.380068 5.380077 0.239856 -0.000009
89 O 2 3.240693 3.240693 -0.481386 -0.000000
90 O 2 3.239907 3.239908 -0.479815 -0.000001
91 Cu 1 5.381456 5.381456 0.237089 -0.000000
92 Cu 1 5.382999 5.382999 0.234002 0.000000
93 Cu 1 5.379918 5.379918 0.240165 -0.000000
94 Cu 1 5.377671 5.377670 0.244659 0.000000
95 O 2 3.240301 3.240301 -0.480602 0.000000
96 O 2 3.237804 3.237804 -0.475607 -0.000000
97 Cu 1 5.378779 5.378779 0.242442 0.000000
98 Cu 1 5.379830 5.379833 0.240337 -0.000003
99 Cu 1 5.380104 5.380106 0.239790 -0.000002
100 Cu 1 5.380364 5.380364 0.239272 0.000000
101 O 2 3.237985 3.237985 -0.475970 -0.000000
102 O 2 3.240450 3.240450 -0.480900 0.000000
103 Cu 1 5.379182 5.379179 0.241639 0.000003
104 Cu 1 5.377620 5.377623 0.244757 -0.000003
105 Cu 1 5.377356 5.377382 0.245263 -0.000026
106 Cu 1 5.378566 5.378547 0.242887 0.000020
107 O 2 3.240877 3.240877 -0.481754 0.000000
108 O 2 3.241082 3.241082 -0.482164 -0.000000
109 Cu 1 5.379466 5.379413 0.241121 0.000053
110 Cu 1 5.380613 5.380612 0.238775 0.000002
111 Cu 1 5.379658 5.379656 0.240687 0.000002
112 Cu 1 5.378771 5.378767 0.242462 0.000004
113 O 2 3.241898 3.241910 -0.483807 -0.000012
114 O 2 3.241289 3.241287 -0.482576 0.000001
115 Cu 1 5.377551 5.377550 0.244899 0.000000
116 Cu 1 5.383797 5.383797 0.232406 0.000000
117 Cu 1 5.381301 5.381301 0.237398 0.000000
118 Cu 1 5.379495 5.379496 0.241009 -0.000000
119 O 2 3.239634 3.239634 -0.479269 0.000000
120 O 2 3.238358 3.238358 -0.476715 -0.000000
121 Cu 1 5.379864 5.379864 0.240271 0.000000
122 Cu 1 5.378737 5.378737 0.242526 0.000000
123 Cu 1 5.378247 5.378246 0.243508 0.000001
124 Cu 1 5.381954 5.381954 0.236091 -0.000000
125 O 2 3.235198 3.235198 -0.470396 -0.000000
126 O 2 3.241251 3.241251 -0.482502 0.000000
127 Cu 1 5.379349 5.379351 0.241299 -0.000002
128 Cu 1 5.380141 5.380141 0.239719 -0.000000
129 Cu 1 5.379577 5.379578 0.240846 -0.000001
130 Cu 1 5.381582 5.381582 0.236837 0.000000
131 O 2 3.239196 3.239196 -0.478393 -0.000000
132 O 2 3.241872 3.241872 -0.483744 0.000000
133 Cu 1 5.380352 5.380352 0.239296 -0.000000
134 Cu 1 5.378960 5.378960 0.242081 0.000000
135 Cu 1 5.379224 5.379225 0.241551 -0.000001
136 Cu 1 5.375022 5.375022 0.249956 0.000000
137 O 2 3.240902 3.240902 -0.481804 -0.000000
138 O 2 3.239563 3.239563 -0.479127 -0.000000
139 Cu 1 5.383945 5.383945 0.232110 -0.000000
140 Cu 1 5.380125 5.380125 0.239751 -0.000000
141 Cu 1 5.380747 5.380747 0.238506 0.000000
142 Cu 1 5.379533 5.379533 0.240933 0.000000
143 O 2 3.238041 3.238041 -0.476083 0.000000
144 O 2 3.240218 3.240218 -0.480437 0.000000
145 Cu 1 5.379618 5.379618 0.240764 0.000000
146 Cu 1 5.377729 5.377729 0.244543 -0.000000
147 Cu 1 5.375346 5.375346 0.249307 0.000000
148 Cu 1 5.381382 5.381382 0.237236 0.000000
149 O 2 3.238640 3.238640 -0.477280 -0.000000
150 O 2 3.239348 3.239348 -0.478696 0.000000
151 Cu 1 5.380100 5.380100 0.239800 0.000000
152 Cu 1 5.376513 5.376512 0.246975 0.000000
153 Cu 1 5.380634 5.380634 0.238731 0.000000
154 Cu 1 5.382734 5.382735 0.234531 -0.000001
155 O 2 3.240808 3.240808 -0.481617 -0.000000
156 O 2 3.240186 3.240186 -0.480372 0.000000
157 Cu 1 5.382765 5.382765 0.234470 0.000000
158 Cu 1 5.377752 5.377751 0.244497 0.000000
159 Cu 1 5.377387 5.377387 0.245226 -0.000000
160 Cu 1 5.377277 5.377277 0.245446 0.000000
161 O 2 3.240413 3.240413 -0.480825 0.000000
162 O 2 3.240708 3.240708 -0.481417 -0.000000
163 Cu 1 5.381701 5.381701 0.236599 0.000000
164 Cu 1 5.377733 5.377733 0.244534 0.000000
165 Cu 1 5.378680 5.378680 0.242640 -0.000000
166 Cu 1 5.379727 5.379727 0.240545 0.000000
167 O 2 3.238009 3.238009 -0.476018 -0.000000
168 O 2 3.240536 3.240536 -0.481072 -0.000000
169 Cu 1 5.380547 5.380547 0.238907 0.000000
170 Cu 1 5.379449 5.379449 0.241103 -0.000000
171 Cu 1 5.377725 5.377726 0.244549 -0.000001
172 Cu 1 5.378643 5.378643 0.242714 -0.000000
173 O 2 3.241186 3.241186 -0.482371 -0.000000
174 O 2 3.242010 3.242010 -0.484021 0.000000
175 Cu 1 5.376868 5.376867 0.246265 0.000001
176 Cu 1 5.379793 5.379735 0.240472 0.000057
177 Cu 1 5.380358 5.380356 0.239286 0.000002
178 Cu 1 5.378635 5.378633 0.242732 0.000003
179 O 2 3.241667 3.241667 -0.483335 -0.000000
180 O 2 3.241860 3.241859 -0.483720 0.000001
181 Cu 1 5.379900 5.379910 0.240190 -0.000010
182 Cu 1 5.379538 5.379547 0.240915 -0.000009
183 Cu 1 5.380528 5.380527 0.238945 0.000002
184 Cu 1 5.378171 5.378186 0.243644 -0.000015
185 O 2 3.241249 3.241249 -0.482498 0.000000
186 O 2 3.241715 3.241714 -0.483429 0.000001
187 Cu 1 5.380115 5.380115 0.239770 0.000000
188 Cu 1 5.380775 5.380775 0.238449 0.000000
189 Cu 1 5.376571 5.376571 0.246858 -0.000000
190 Cu 1 5.377823 5.377823 0.244354 0.000000
191 O 2 3.241191 3.241191 -0.482381 0.000000
192 O 2 3.241390 3.241390 -0.482781 0.000000
193 Cu 1 5.378613 5.378613 0.242774 -0.000000
194 Cu 1 5.379427 5.379426 0.241147 0.000000
195 Cu 1 5.380314 5.380314 0.239372 0.000000
196 Cu 1 5.383085 5.383085 0.233830 0.000000
197 O 2 3.241090 3.241090 -0.482180 0.000000
198 O 2 3.239663 3.239663 -0.479327 -0.000000
199 Cu 1 5.379073 5.379074 0.241854 -0.000001
200 Cu 1 5.377889 5.377889 0.244221 -0.000000
201 Cu 1 5.378822 5.378822 0.242356 0.000000
202 Cu 1 5.380960 5.380960 0.238081 0.000000
203 O 2 3.241795 3.241795 -0.483591 0.000000
204 O 2 3.241546 3.241546 -0.483093 -0.000000
205 Cu 1 5.379139 5.379139 0.241722 0.000000
206 Cu 1 5.381201 5.381202 0.237597 -0.000001
207 Cu 1 5.379454 5.379454 0.241092 0.000000
208 Cu 1 5.380368 5.380368 0.239263 0.000000
209 O 2 3.242036 3.242036 -0.484072 -0.000000
210 O 2 3.241703 3.241703 -0.483406 0.000000
211 Cu 1 5.378774 5.378774 0.242452 -0.000000
212 Cu 1 5.381666 5.381666 0.236669 -0.000000
213 Cu 1 5.380080 5.380080 0.239840 0.000000
214 Cu 1 5.380538 5.380538 0.238924 0.000000
215 O 2 3.240689 3.240689 -0.481377 0.000000
216 O 2 3.239620 3.239620 -0.479239 -0.000000
217 Cu 1 5.381293 5.381293 0.237414 -0.000000
218 Cu 1 5.379434 5.379434 0.241132 -0.000000
219 Cu 1 5.380145 5.380145 0.239710 -0.000000
220 Cu 1 5.380113 5.380113 0.239775 -0.000000
221 O 2 3.240447 3.240447 -0.480893 -0.000000
222 O 2 3.240735 3.240735 -0.481469 0.000000
223 Cu 1 5.380328 5.380328 0.239344 0.000000
224 Cu 1 5.378073 5.378073 0.243854 0.000000
225 Cu 1 5.379366 5.379366 0.241268 -0.000000
226 Cu 1 5.377347 5.377346 0.245307 0.000000
227 O 2 3.242272 3.242271 -0.484543 0.000000
228 O 2 3.242180 3.242180 -0.484359 0.000000
229 Cu 1 5.379535 5.379535 0.240930 -0.000000
230 Cu 1 5.378444 5.378444 0.243113 0.000000
231 Cu 1 5.372303 5.372303 0.255393 0.000000
232 Cu 1 5.379530 5.379530 0.240941 -0.000000
233 O 2 3.242258 3.242258 -0.484517 -0.000000
234 O 2 3.241000 3.241000 -0.481999 0.000000
235 Cu 1 5.381068 5.381068 0.237864 0.000000
236 Cu 1 5.380033 5.380033 0.239933 0.000000
237 Cu 1 5.379002 5.379002 0.241997 0.000000
238 Cu 1 5.381623 5.381622 0.236755 0.000000
239 O 2 3.241175 3.241175 -0.482350 -0.000000
240 O 2 3.240418 3.240418 -0.480835 0.000000
241 Cu 1 5.376963 5.376963 0.246075 0.000000
242 Cu 1 5.378539 5.378539 0.242921 0.000000
243 Cu 1 5.379281 5.379280 0.241439 0.000001
244 Cu 1 5.378122 5.378122 0.243756 -0.000000
245 O 2 3.240352 3.240352 -0.480704 0.000000
246 O 2 3.239812 3.239812 -0.479624 0.000000
247 Cu 1 5.378529 5.378529 0.242942 -0.000000
248 Cu 1 5.376094 5.376094 0.247813 0.000000
249 Cu 1 5.378941 5.378942 0.242117 -0.000000
250 Cu 1 5.379593 5.379593 0.240814 0.000000
251 O 2 3.240509 3.240509 -0.481017 -0.000000
252 O 2 3.240920 3.240920 -0.481839 0.000000
253 Cu 1 5.382064 5.382064 0.235872 0.000000
254 Cu 1 5.379259 5.379259 0.241483 0.000000
255 Cu 1 5.375297 5.375297 0.249407 0.000000
256 Cu 1 5.377875 5.377875 0.244251 0.000000
257 O 2 3.241043 3.241043 -0.482086 0.000000
258 O 2 3.241579 3.241579 -0.483158 0.000000
259 Cu 1 5.379219 5.379219 0.241562 -0.000000
260 Cu 1 5.379005 5.379005 0.241990 0.000000
261 Cu 1 5.374200 5.374200 0.251600 -0.000000
262 Cu 1 5.379404 5.379404 0.241191 -0.000000
263 O 2 3.240375 3.240375 -0.480750 0.000000
264 O 2 3.239946 3.239946 -0.479891 0.000000
265 Cu 1 5.379139 5.379139 0.241722 0.000000
266 Cu 1 5.378562 5.378561 0.242877 0.000000
267 Cu 1 5.380198 5.380199 0.239603 -0.000000
268 Cu 1 5.380610 5.380610 0.238780 -0.000000
269 O 2 3.240729 3.240729 -0.481459 0.000000
270 O 2 3.241198 3.241198 -0.482396 0.000000
271 Cu 1 5.379447 5.379447 0.241106 -0.000001
272 Cu 1 5.378188 5.378187 0.243625 0.000000
273 Cu 1 5.380875 5.380875 0.238251 -0.000000
274 Cu 1 5.378192 5.378192 0.243615 0.000000
275 O 2 3.240827 3.240827 -0.481654 0.000000
276 O 2 3.241857 3.241857 -0.483714 0.000000
277 Cu 1 5.378249 5.378249 0.243503 0.000000
278 Cu 1 5.378971 5.378971 0.242058 0.000000
279 Cu 1 5.379593 5.379593 0.240814 -0.000000
280 Cu 1 5.377654 5.377654 0.244692 0.000000
281 O 2 3.240576 3.240576 -0.481153 0.000000
282 O 2 3.241222 3.241222 -0.482445 -0.000000
283 Cu 1 5.379204 5.379204 0.241591 0.000000
284 Cu 1 5.381221 5.381221 0.237557 -0.000000
285 Cu 1 5.379806 5.379806 0.240389 0.000000
286 Cu 1 5.378366 5.378366 0.243268 0.000000
287 O 2 3.241944 3.241944 -0.483888 0.000000
288 O 2 3.241133 3.241133 -0.482265 0.000000
289 Cu 1 5.382347 5.382347 0.235305 -0.000000
290 Cu 1 5.380632 5.380632 0.238736 -0.000000
291 Cu 1 5.384488 5.384488 0.231024 0.000000
292 Cu 1 5.383916 5.383916 0.232167 0.000000
293 O 2 3.238871 3.238871 -0.477742 -0.000000
294 O 2 3.234630 3.234630 -0.469259 0.000000
295 Cu 1 5.381916 5.381916 0.236169 -0.000000
296 Cu 1 5.380739 5.380739 0.238523 -0.000000
297 Cu 1 5.382726 5.382726 0.234548 -0.000001
298 Cu 1 5.380604 5.380604 0.238792 0.000000
299 O 2 3.240906 3.240906 -0.481811 0.000000
300 O 2 3.239166 3.239165 -0.478331 0.000000
301 Cu 1 5.377434 5.377434 0.245132 -0.000000
302 Cu 1 5.382029 5.382029 0.235941 0.000000
303 Cu 1 5.382714 5.382714 0.234571 -0.000000
304 Cu 1 5.381998 5.381998 0.236005 0.000000
305 O 2 3.241513 3.241514 -0.483027 -0.000000
306 O 2 3.238558 3.238558 -0.477116 0.000000
307 Cu 1 5.379413 5.379413 0.241174 -0.000000
308 Cu 1 5.385297 5.385297 0.229406 -0.000000
309 Cu 1 5.388297 5.388297 0.223405 0.000000
310 Cu 1 5.382420 5.382420 0.235159 -0.000000
311 O 2 3.239191 3.239191 -0.478382 0.000000
312 O 2 3.234762 3.234762 -0.469525 0.000000
313 Cu 1 5.384742 5.384742 0.230517 0.000000
314 Cu 1 5.382110 5.382111 0.235779 -0.000001
315 Cu 1 5.386090 5.386090 0.227820 0.000000
316 Cu 1 5.376968 5.376968 0.246064 0.000000
317 O 2 3.237962 3.237962 -0.475923 0.000000
318 O 2 3.237085 3.237085 -0.474171 -0.000000
319 Cu 1 5.381272 5.381272 0.237456 0.000000
320 Cu 1 5.378832 5.378832 0.242335 0.000000
321 Cu 1 5.380879 5.380879 0.238242 0.000000
322 Cu 1 5.382293 5.382293 0.235415 0.000000
323 O 2 3.240316 3.240316 -0.480633 0.000000
324 O 2 3.239725 3.239725 -0.479450 -0.000000
325 Cu 1 5.380497 5.380497 0.239005 0.000000
326 Cu 1 5.382724 5.382724 0.234552 0.000000
327 Cu 1 5.377283 5.377283 0.245434 -0.000000
328 Cu 1 5.382118 5.382118 0.235764 -0.000000
329 O 2 3.241503 3.241503 -0.483006 -0.000000
330 O 2 3.236946 3.236946 -0.473892 0.000000
331 Cu 1 5.384600 5.384600 0.230800 -0.000000
332 Cu 1 5.384123 5.384123 0.231755 -0.000000
333 Cu 1 5.388394 5.388394 0.223212 -0.000000
334 Cu 1 5.383266 5.383266 0.233468 0.000000
335 O 2 3.237188 3.237188 -0.474377 0.000000
336 O 2 3.234548 3.234548 -0.469096 0.000000
337 Cu 1 5.380895 5.380895 0.238210 0.000000
338 Cu 1 5.379461 5.379461 0.241077 0.000000
339 Cu 1 5.381553 5.381553 0.236894 0.000000
340 Cu 1 5.382497 5.382497 0.235006 0.000000
341 O 2 3.236743 3.236743 -0.473486 0.000000
342 O 2 3.240146 3.240146 -0.480292 -0.000000
343 Cu 1 5.380263 5.380264 0.239473 -0.000001
344 Cu 1 5.379637 5.379637 0.240726 -0.000000
345 Cu 1 5.378396 5.378396 0.243209 -0.000000
346 Cu 1 5.377183 5.377183 0.245634 -0.000000
347 O 2 3.240552 3.240552 -0.481103 0.000000
348 O 2 3.240498 3.240498 -0.480996 -0.000000
349 Cu 1 5.380362 5.380362 0.239275 -0.000000
350 Cu 1 5.381172 5.381172 0.237656 0.000000
351 Cu 1 5.375236 5.375236 0.249527 -0.000000
352 Cu 1 5.380300 5.380301 0.239399 -0.000000
353 O 2 3.241090 3.241090 -0.482181 -0.000000
354 O 2 3.239566 3.239566 -0.479131 0.000000
355 Cu 1 5.382658 5.382658 0.234685 -0.000000
356 Cu 1 5.381789 5.381789 0.236421 -0.000000
357 Cu 1 5.379149 5.379149 0.241702 0.000000
358 Cu 1 5.382003 5.382003 0.235995 0.000000
359 O 2 3.237331 3.237331 -0.474662 0.000000
360 O 2 3.237807 3.237807 -0.475613 0.000000
361 Cu 1 5.379736 5.379736 0.240529 0.000000
362 Cu 1 5.381024 5.381024 0.237951 0.000000
363 Cu 1 5.380928 5.380928 0.238145 0.000000
364 Cu 1 5.379582 5.379582 0.240836 0.000000
365 O 2 3.239737 3.239737 -0.479474 -0.000000
366 O 2 3.239271 3.239271 -0.478543 0.000000
367 Cu 1 5.378230 5.378230 0.243539 -0.000000
368 Cu 1 5.379607 5.379607 0.240786 -0.000000
369 Cu 1 5.381215 5.381215 0.237570 0.000000
370 Cu 1 5.377554 5.377554 0.244892 0.000000
371 O 2 3.241736 3.241736 -0.483472 -0.000000
372 O 2 3.241008 3.241008 -0.482016 -0.000000
373 Cu 1 5.375364 5.375364 0.249272 0.000000
374 Cu 1 5.380998 5.380998 0.238003 0.000000
375 Cu 1 5.381521 5.381521 0.236958 -0.000000
376 Cu 1 5.380491 5.380491 0.239018 -0.000000
377 O 2 3.240950 3.240950 -0.481900 -0.000000
378 O 2 3.239855 3.239855 -0.479709 -0.000000
379 Cu 1 5.380238 5.380238 0.239523 0.000000
380 Cu 1 5.382362 5.382362 0.235275 -0.000000
381 Cu 1 5.380709 5.380709 0.238583 0.000000
382 Cu 1 5.383089 5.383089 0.233821 -0.000000
383 O 2 3.240761 3.240761 -0.481521 0.000000
384 O 2 3.239109 3.239109 -0.478219 -0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.684 5.684 0.000 -0.367
2 Cu 1 11.000 5.684 5.684 -0.000 -0.368
3 Cu 1 11.000 5.683 5.683 0.000 -0.365
4 Cu 1 11.000 5.684 5.684 0.000 -0.368
5 O 2 6.000 2.635 2.635 -0.000 0.729
6 O 2 6.000 2.636 2.636 -0.000 0.728
7 Cu 1 11.000 5.682 5.682 -0.000 -0.364
8 Cu 1 11.000 5.680 5.680 -0.000 -0.360
9 Cu 1 11.000 5.682 5.682 -0.000 -0.364
10 Cu 1 11.000 5.682 5.682 0.000 -0.363
11 O 2 6.000 2.635 2.635 -0.000 0.729
12 O 2 6.000 2.636 2.636 -0.000 0.728
13 Cu 1 11.000 5.680 5.680 0.000 -0.360
14 Cu 1 11.000 5.683 5.683 -0.000 -0.365
15 Cu 1 11.000 5.683 5.683 -0.000 -0.365
16 Cu 1 11.000 5.683 5.683 0.000 -0.365
17 O 2 6.000 2.636 2.636 -0.000 0.728
18 O 2 6.000 2.636 2.636 -0.000 0.729
19 Cu 1 11.000 5.684 5.684 -0.000 -0.368
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.682 5.682 0.000 -0.363
22 Cu 1 11.000 5.685 5.685 -0.000 -0.370
23 O 2 6.000 2.636 2.636 0.000 0.728
24 O 2 6.000 2.635 2.635 0.000 0.729
25 Cu 1 11.000 5.685 5.685 -0.000 -0.371
26 Cu 1 11.000 5.683 5.683 -0.000 -0.367
27 Cu 1 11.000 5.681 5.681 0.000 -0.362
28 Cu 1 11.000 5.683 5.683 -0.000 -0.365
29 O 2 6.000 2.635 2.635 -0.000 0.730
30 O 2 6.000 2.636 2.636 0.000 0.728
31 Cu 1 11.000 5.684 5.684 0.000 -0.367
32 Cu 1 11.000 5.683 5.683 -0.000 -0.366
33 Cu 1 11.000 5.682 5.682 -0.000 -0.364
34 Cu 1 11.000 5.682 5.682 -0.000 -0.364
35 O 2 6.000 2.636 2.636 0.000 0.729
36 O 2 6.000 2.636 2.636 -0.000 0.728
37 Cu 1 11.000 5.683 5.683 -0.000 -0.365
38 Cu 1 11.000 5.682 5.682 -0.000 -0.364
39 Cu 1 11.000 5.682 5.682 -0.000 -0.364
40 Cu 1 11.000 5.682 5.682 0.000 -0.364
41 O 2 6.000 2.636 2.636 0.000 0.728
42 O 2 6.000 2.635 2.635 0.000 0.729
43 Cu 1 11.000 5.683 5.683 0.000 -0.366
44 Cu 1 11.000 5.682 5.682 0.000 -0.363
45 Cu 1 11.000 5.684 5.684 0.000 -0.368
46 Cu 1 11.000 5.682 5.682 0.000 -0.365
47 O 2 6.000 2.635 2.635 0.000 0.730
48 O 2 6.000 2.636 2.636 0.000 0.729
49 Cu 1 11.000 5.681 5.681 0.000 -0.363
50 Cu 1 11.000 5.682 5.682 0.000 -0.364
51 Cu 1 11.000 5.682 5.682 -0.000 -0.364
52 Cu 1 11.000 5.681 5.681 0.000 -0.361
53 O 2 6.000 2.635 2.635 -0.000 0.729
54 O 2 6.000 2.636 2.636 -0.000 0.728
55 Cu 1 11.000 5.683 5.683 -0.000 -0.365
56 Cu 1 11.000 5.682 5.682 -0.000 -0.365
57 Cu 1 11.000 5.680 5.680 0.000 -0.361
58 Cu 1 11.000 5.682 5.682 -0.000 -0.364
59 O 2 6.000 2.636 2.636 -0.000 0.728
60 O 2 6.000 2.636 2.636 0.000 0.728
61 Cu 1 11.000 5.683 5.683 0.000 -0.365
62 Cu 1 11.000 5.683 5.683 0.000 -0.366
63 Cu 1 11.000 5.681 5.681 0.000 -0.361
64 Cu 1 11.000 5.682 5.682 0.000 -0.363
65 O 2 6.000 2.636 2.636 0.000 0.728
66 O 2 6.000 2.636 2.636 0.000 0.728
67 Cu 1 11.000 5.682 5.682 0.000 -0.364
68 Cu 1 11.000 5.683 5.683 0.000 -0.365
69 Cu 1 11.000 5.681 5.681 0.000 -0.362
70 Cu 1 11.000 5.682 5.682 -0.000 -0.365
71 O 2 6.000 2.635 2.635 0.000 0.729
72 O 2 6.000 2.636 2.636 0.000 0.728
73 Cu 1 11.000 5.683 5.683 -0.000 -0.366
74 Cu 1 11.000 5.682 5.682 0.000 -0.364
75 Cu 1 11.000 5.682 5.682 0.000 -0.365
76 Cu 1 11.000 5.682 5.682 0.000 -0.364
77 O 2 6.000 2.636 2.636 0.000 0.728
78 O 2 6.000 2.636 2.636 -0.000 0.727
79 Cu 1 11.000 5.682 5.682 0.000 -0.365
80 Cu 1 11.000 5.682 5.682 0.000 -0.364
81 Cu 1 11.000 5.682 5.682 0.000 -0.364
82 Cu 1 11.000 5.682 5.682 0.000 -0.364
83 O 2 6.000 2.636 2.636 0.000 0.728
84 O 2 6.000 2.636 2.636 0.000 0.727
85 Cu 1 11.000 5.680 5.680 -0.000 -0.360
86 Cu 1 11.000 5.683 5.683 0.000 -0.365
87 Cu 1 11.000 5.682 5.682 0.000 -0.364
88 Cu 1 11.000 5.681 5.681 -0.000 -0.363
89 O 2 6.000 2.636 2.636 0.000 0.728
90 O 2 6.000 2.636 2.636 -0.000 0.728
91 Cu 1 11.000 5.683 5.683 -0.000 -0.365
92 Cu 1 11.000 5.682 5.682 -0.000 -0.364
93 Cu 1 11.000 5.681 5.681 0.000 -0.362
94 Cu 1 11.000 5.681 5.681 -0.000 -0.361
95 O 2 6.000 2.636 2.636 0.000 0.727
96 O 2 6.000 2.636 2.636 -0.000 0.729
97 Cu 1 11.000 5.682 5.682 0.000 -0.364
98 Cu 1 11.000 5.682 5.682 0.000 -0.364
99 Cu 1 11.000 5.682 5.682 0.000 -0.365
100 Cu 1 11.000 5.683 5.683 0.000 -0.365
101 O 2 6.000 2.636 2.636 -0.000 0.729
102 O 2 6.000 2.636 2.636 0.000 0.727
103 Cu 1 11.000 5.682 5.682 -0.000 -0.364
104 Cu 1 11.000 5.680 5.680 0.000 -0.360
105 Cu 1 11.000 5.680 5.680 0.000 -0.361
106 Cu 1 11.000 5.682 5.682 -0.000 -0.364
107 O 2 6.000 2.636 2.636 0.000 0.728
108 O 2 6.000 2.636 2.636 -0.000 0.728
109 Cu 1 11.000 5.682 5.682 0.000 -0.364
110 Cu 1 11.000 5.682 5.682 -0.000 -0.365
111 Cu 1 11.000 5.682 5.682 0.000 -0.363
112 Cu 1 11.000 5.682 5.682 -0.000 -0.363
113 O 2 6.000 2.636 2.636 0.000 0.727
114 O 2 6.000 2.636 2.636 0.000 0.728
115 Cu 1 11.000 5.681 5.681 0.000 -0.362
116 Cu 1 11.000 5.683 5.683 0.000 -0.367
117 Cu 1 11.000 5.683 5.683 0.000 -0.366
118 Cu 1 11.000 5.682 5.682 0.000 -0.365
119 O 2 6.000 2.636 2.636 -0.000 0.728
120 O 2 6.000 2.636 2.636 -0.000 0.728
121 Cu 1 11.000 5.682 5.682 -0.000 -0.365
122 Cu 1 11.000 5.682 5.682 0.000 -0.365
123 Cu 1 11.000 5.682 5.682 -0.000 -0.364
124 Cu 1 11.000 5.682 5.682 0.000 -0.365
125 O 2 6.000 2.635 2.635 0.000 0.729
126 O 2 6.000 2.636 2.636 0.000 0.727
127 Cu 1 11.000 5.682 5.682 0.000 -0.364
128 Cu 1 11.000 5.683 5.683 0.000 -0.365
129 Cu 1 11.000 5.682 5.682 0.000 -0.364
130 Cu 1 11.000 5.682 5.682 0.000 -0.364
131 O 2 6.000 2.636 2.636 0.000 0.728
132 O 2 6.000 2.636 2.636 -0.000 0.727
133 Cu 1 11.000 5.681 5.681 -0.000 -0.362
134 Cu 1 11.000 5.680 5.680 0.000 -0.361
135 Cu 1 11.000 5.682 5.682 0.000 -0.365
136 Cu 1 11.000 5.680 5.680 -0.000 -0.360
137 O 2 6.000 2.636 2.636 -0.000 0.727
138 O 2 6.000 2.636 2.636 0.000 0.728
139 Cu 1 11.000 5.684 5.684 0.000 -0.367
140 Cu 1 11.000 5.682 5.682 -0.000 -0.364
141 Cu 1 11.000 5.683 5.683 0.000 -0.366
142 Cu 1 11.000 5.682 5.682 -0.000 -0.364
143 O 2 6.000 2.636 2.636 -0.000 0.728
144 O 2 6.000 2.636 2.636 0.000 0.728
145 Cu 1 11.000 5.680 5.680 -0.000 -0.361
146 Cu 1 11.000 5.681 5.681 0.000 -0.362
147 Cu 1 11.000 5.679 5.679 0.000 -0.358
148 Cu 1 11.000 5.681 5.681 0.000 -0.363
149 O 2 6.000 2.636 2.636 -0.000 0.728
150 O 2 6.000 2.636 2.636 0.000 0.728
151 Cu 1 11.000 5.681 5.681 0.000 -0.362
152 Cu 1 11.000 5.681 5.681 0.000 -0.363
153 Cu 1 11.000 5.682 5.682 0.000 -0.364
154 Cu 1 11.000 5.682 5.682 -0.000 -0.364
155 O 2 6.000 2.636 2.636 0.000 0.727
156 O 2 6.000 2.636 2.636 0.000 0.728
157 Cu 1 11.000 5.681 5.681 0.000 -0.363
158 Cu 1 11.000 5.682 5.682 0.000 -0.364
159 Cu 1 11.000 5.681 5.681 0.000 -0.362
160 Cu 1 11.000 5.681 5.681 0.000 -0.362
161 O 2 6.000 2.636 2.636 0.000 0.727
162 O 2 6.000 2.636 2.636 0.000 0.728
163 Cu 1 11.000 5.681 5.681 -0.000 -0.363
164 Cu 1 11.000 5.682 5.682 -0.000 -0.364
165 Cu 1 11.000 5.681 5.681 -0.000 -0.361
166 Cu 1 11.000 5.682 5.682 0.000 -0.364
167 O 2 6.000 2.636 2.636 0.000 0.728
168 O 2 6.000 2.636 2.636 -0.000 0.728
169 Cu 1 11.000 5.682 5.682 0.000 -0.364
170 Cu 1 11.000 5.682 5.682 0.000 -0.363
171 Cu 1 11.000 5.681 5.681 0.000 -0.363
172 Cu 1 11.000 5.682 5.682 0.000 -0.364
173 O 2 6.000 2.636 2.636 -0.000 0.727
174 O 2 6.000 2.636 2.636 0.000 0.727
175 Cu 1 11.000 5.682 5.682 -0.000 -0.364
176 Cu 1 11.000 5.682 5.682 0.000 -0.364
177 Cu 1 11.000 5.682 5.682 0.000 -0.364
178 Cu 1 11.000 5.682 5.682 -0.000 -0.363
179 O 2 6.000 2.636 2.636 -0.000 0.727
180 O 2 6.000 2.636 2.636 0.000 0.727
181 Cu 1 11.000 5.682 5.682 -0.000 -0.364
182 Cu 1 11.000 5.682 5.682 -0.000 -0.365
183 Cu 1 11.000 5.682 5.682 0.000 -0.363
184 Cu 1 11.000 5.682 5.682 -0.000 -0.364
185 O 2 6.000 2.636 2.636 0.000 0.727
186 O 2 6.000 2.636 2.636 0.000 0.727
187 Cu 1 11.000 5.682 5.682 -0.000 -0.364
188 Cu 1 11.000 5.683 5.683 0.000 -0.366
189 Cu 1 11.000 5.681 5.681 0.000 -0.361
190 Cu 1 11.000 5.680 5.680 0.000 -0.361
191 O 2 6.000 2.636 2.636 0.000 0.727
192 O 2 6.000 2.636 2.636 -0.000 0.727
193 Cu 1 11.000 5.682 5.682 0.000 -0.363
194 Cu 1 11.000 5.682 5.682 -0.000 -0.364
195 Cu 1 11.000 5.682 5.682 0.000 -0.364
196 Cu 1 11.000 5.683 5.683 0.000 -0.367
197 O 2 6.000 2.636 2.636 0.000 0.727
198 O 2 6.000 2.636 2.636 -0.000 0.728
199 Cu 1 11.000 5.682 5.682 0.000 -0.363
200 Cu 1 11.000 5.682 5.682 0.000 -0.363
201 Cu 1 11.000 5.682 5.682 0.000 -0.363
202 Cu 1 11.000 5.683 5.683 -0.000 -0.365
203 O 2 6.000 2.636 2.636 0.000 0.727
204 O 2 6.000 2.636 2.636 -0.000 0.728
205 Cu 1 11.000 5.682 5.682 0.000 -0.364
206 Cu 1 11.000 5.682 5.682 0.000 -0.364
207 Cu 1 11.000 5.682 5.682 -0.000 -0.365
208 Cu 1 11.000 5.682 5.682 -0.000 -0.364
209 O 2 6.000 2.636 2.636 0.000 0.727
210 O 2 6.000 2.636 2.636 -0.000 0.727
211 Cu 1 11.000 5.682 5.682 -0.000 -0.364
212 Cu 1 11.000 5.683 5.683 -0.000 -0.366
213 Cu 1 11.000 5.682 5.682 0.000 -0.365
214 Cu 1 11.000 5.682 5.682 -0.000 -0.363
215 O 2 6.000 2.636 2.636 -0.000 0.728
216 O 2 6.000 2.636 2.636 0.000 0.728
217 Cu 1 11.000 5.682 5.682 0.000 -0.364
218 Cu 1 11.000 5.682 5.682 0.000 -0.364
219 Cu 1 11.000 5.683 5.683 -0.000 -0.366
220 Cu 1 11.000 5.682 5.682 0.000 -0.364
221 O 2 6.000 2.636 2.636 -0.000 0.728
222 O 2 6.000 2.636 2.636 0.000 0.727
223 Cu 1 11.000 5.682 5.682 -0.000 -0.364
224 Cu 1 11.000 5.682 5.682 -0.000 -0.364
225 Cu 1 11.000 5.682 5.682 -0.000 -0.364
226 Cu 1 11.000 5.682 5.682 -0.000 -0.363
227 O 2 6.000 2.637 2.637 0.000 0.727
228 O 2 6.000 2.636 2.636 0.000 0.727
229 Cu 1 11.000 5.681 5.681 -0.000 -0.363
230 Cu 1 11.000 5.680 5.680 0.000 -0.359
231 Cu 1 11.000 5.678 5.678 -0.000 -0.357
232 Cu 1 11.000 5.682 5.682 -0.000 -0.364
233 O 2 6.000 2.636 2.636 -0.000 0.727
234 O 2 6.000 2.636 2.636 0.000 0.727
235 Cu 1 11.000 5.683 5.683 0.000 -0.365
236 Cu 1 11.000 5.682 5.682 0.000 -0.364
237 Cu 1 11.000 5.683 5.683 -0.000 -0.366
238 Cu 1 11.000 5.682 5.682 -0.000 -0.365
239 O 2 6.000 2.636 2.636 0.000 0.727
240 O 2 6.000 2.636 2.636 0.000 0.728
241 Cu 1 11.000 5.679 5.679 0.000 -0.359
242 Cu 1 11.000 5.682 5.682 -0.000 -0.363
243 Cu 1 11.000 5.681 5.681 -0.000 -0.362
244 Cu 1 11.000 5.681 5.681 -0.000 -0.363
245 O 2 6.000 2.636 2.636 0.000 0.728
246 O 2 6.000 2.636 2.636 0.000 0.728
247 Cu 1 11.000 5.681 5.681 0.000 -0.362
248 Cu 1 11.000 5.681 5.681 0.000 -0.362
249 Cu 1 11.000 5.681 5.681 0.000 -0.362
250 Cu 1 11.000 5.682 5.682 0.000 -0.365
251 O 2 6.000 2.636 2.636 -0.000 0.728
252 O 2 6.000 2.636 2.636 0.000 0.727
253 Cu 1 11.000 5.682 5.682 -0.000 -0.365
254 Cu 1 11.000 5.682 5.682 -0.000 -0.364
255 Cu 1 11.000 5.679 5.679 -0.000 -0.359
256 Cu 1 11.000 5.681 5.681 0.000 -0.363
257 O 2 6.000 2.636 2.636 0.000 0.727
258 O 2 6.000 2.636 2.636 0.000 0.727
259 Cu 1 11.000 5.680 5.680 -0.000 -0.360
260 Cu 1 11.000 5.681 5.681 -0.000 -0.363
261 Cu 1 11.000 5.679 5.679 0.000 -0.357
262 Cu 1 11.000 5.682 5.682 -0.000 -0.363
263 O 2 6.000 2.636 2.636 0.000 0.728
264 O 2 6.000 2.636 2.636 0.000 0.728
265 Cu 1 11.000 5.682 5.682 -0.000 -0.363
266 Cu 1 11.000 5.681 5.681 -0.000 -0.362
267 Cu 1 11.000 5.682 5.682 0.000 -0.365
268 Cu 1 11.000 5.682 5.682 0.000 -0.365
269 O 2 6.000 2.636 2.636 0.000 0.728
270 O 2 6.000 2.636 2.636 0.000 0.728
271 Cu 1 11.000 5.681 5.681 0.000 -0.363
272 Cu 1 11.000 5.682 5.682 -0.000 -0.364
273 Cu 1 11.000 5.681 5.681 -0.000 -0.362
274 Cu 1 11.000 5.681 5.681 0.000 -0.363
275 O 2 6.000 2.636 2.636 0.000 0.728
276 O 2 6.000 2.636 2.636 0.000 0.727
277 Cu 1 11.000 5.681 5.681 0.000 -0.362
278 Cu 1 11.000 5.680 5.680 0.000 -0.360
279 Cu 1 11.000 5.682 5.682 -0.000 -0.363
280 Cu 1 11.000 5.680 5.680 0.000 -0.361
281 O 2 6.000 2.636 2.636 0.000 0.728
282 O 2 6.000 2.636 2.636 -0.000 0.728
283 Cu 1 11.000 5.682 5.682 -0.000 -0.364
284 Cu 1 11.000 5.682 5.682 0.000 -0.364
285 Cu 1 11.000 5.682 5.682 -0.000 -0.364
286 Cu 1 11.000 5.680 5.680 0.000 -0.361
287 O 2 6.000 2.636 2.636 0.000 0.727
288 O 2 6.000 2.636 2.636 0.000 0.727
289 Cu 1 11.000 5.684 5.684 0.000 -0.367
290 Cu 1 11.000 5.683 5.683 -0.000 -0.367
291 Cu 1 11.000 5.678 5.678 0.000 -0.357
292 Cu 1 11.000 5.685 5.685 0.000 -0.370
293 O 2 6.000 2.636 2.636 -0.000 0.728
294 O 2 6.000 2.635 2.635 0.000 0.729
295 Cu 1 11.000 5.683 5.683 0.000 -0.366
296 Cu 1 11.000 5.682 5.682 0.000 -0.364
297 Cu 1 11.000 5.683 5.683 0.000 -0.366
298 Cu 1 11.000 5.683 5.683 0.000 -0.366
299 O 2 6.000 2.636 2.636 0.000 0.727
300 O 2 6.000 2.636 2.636 0.000 0.728
301 Cu 1 11.000 5.682 5.682 -0.000 -0.364
302 Cu 1 11.000 5.679 5.679 0.000 -0.358
303 Cu 1 11.000 5.682 5.682 0.000 -0.364
304 Cu 1 11.000 5.683 5.683 0.000 -0.366
305 O 2 6.000 2.636 2.636 -0.000 0.727
306 O 2 6.000 2.636 2.636 -0.000 0.728
307 Cu 1 11.000 5.682 5.682 0.000 -0.365
308 Cu 1 11.000 5.685 5.685 0.000 -0.370
309 Cu 1 11.000 5.683 5.683 0.000 -0.367
310 Cu 1 11.000 5.684 5.684 -0.000 -0.368
311 O 2 6.000 2.636 2.636 0.000 0.728
312 O 2 6.000 2.635 2.635 -0.000 0.729
313 Cu 1 11.000 5.684 5.684 0.000 -0.368
314 Cu 1 11.000 5.683 5.683 0.000 -0.366
315 Cu 1 11.000 5.684 5.684 -0.000 -0.367
316 Cu 1 11.000 5.681 5.681 0.000 -0.363
317 O 2 6.000 2.636 2.636 0.000 0.728
318 O 2 6.000 2.636 2.636 -0.000 0.728
319 Cu 1 11.000 5.683 5.683 -0.000 -0.366
320 Cu 1 11.000 5.682 5.682 -0.000 -0.365
321 Cu 1 11.000 5.683 5.683 -0.000 -0.366
322 Cu 1 11.000 5.683 5.683 -0.000 -0.366
323 O 2 6.000 2.636 2.636 0.000 0.727
324 O 2 6.000 2.636 2.636 -0.000 0.728
325 Cu 1 11.000 5.682 5.682 0.000 -0.365
326 Cu 1 11.000 5.680 5.680 0.000 -0.361
327 Cu 1 11.000 5.681 5.681 0.000 -0.361
328 Cu 1 11.000 5.683 5.683 0.000 -0.365
329 O 2 6.000 2.636 2.636 -0.000 0.727
330 O 2 6.000 2.636 2.636 0.000 0.729
331 Cu 1 11.000 5.682 5.682 0.000 -0.364
332 Cu 1 11.000 5.683 5.683 0.000 -0.366
333 Cu 1 11.000 5.686 5.686 -0.000 -0.371
334 Cu 1 11.000 5.684 5.684 0.000 -0.368
335 O 2 6.000 2.636 2.636 0.000 0.729
336 O 2 6.000 2.635 2.635 0.000 0.729
337 Cu 1 11.000 5.680 5.680 -0.000 -0.361
338 Cu 1 11.000 5.682 5.682 0.000 -0.364
339 Cu 1 11.000 5.683 5.683 -0.000 -0.366
340 Cu 1 11.000 5.683 5.683 0.000 -0.366
341 O 2 6.000 2.635 2.635 0.000 0.729
342 O 2 6.000 2.636 2.636 -0.000 0.728
343 Cu 1 11.000 5.682 5.682 0.000 -0.363
344 Cu 1 11.000 5.682 5.682 -0.000 -0.364
345 Cu 1 11.000 5.682 5.682 0.000 -0.365
346 Cu 1 11.000 5.680 5.680 0.000 -0.361
347 O 2 6.000 2.636 2.636 0.000 0.728
348 O 2 6.000 2.636 2.636 0.000 0.728
349 Cu 1 11.000 5.682 5.682 -0.000 -0.364
350 Cu 1 11.000 5.682 5.682 0.000 -0.363
351 Cu 1 11.000 5.681 5.681 -0.000 -0.361
352 Cu 1 11.000 5.682 5.682 0.000 -0.364
353 O 2 6.000 2.636 2.636 -0.000 0.728
354 O 2 6.000 2.636 2.636 0.000 0.728
355 Cu 1 11.000 5.681 5.681 0.000 -0.362
356 Cu 1 11.000 5.682 5.682 -0.000 -0.365
357 Cu 1 11.000 5.682 5.682 0.000 -0.364
358 Cu 1 11.000 5.683 5.683 -0.000 -0.367
359 O 2 6.000 2.635 2.635 -0.000 0.729
360 O 2 6.000 2.636 2.636 0.000 0.728
361 Cu 1 11.000 5.682 5.682 -0.000 -0.364
362 Cu 1 11.000 5.683 5.683 -0.000 -0.366
363 Cu 1 11.000 5.682 5.682 -0.000 -0.364
364 Cu 1 11.000 5.682 5.682 -0.000 -0.364
365 O 2 6.000 2.636 2.636 -0.000 0.728
366 O 2 6.000 2.636 2.636 0.000 0.728
367 Cu 1 11.000 5.682 5.682 -0.000 -0.364
368 Cu 1 11.000 5.682 5.682 0.000 -0.364
369 Cu 1 11.000 5.682 5.682 0.000 -0.364
370 Cu 1 11.000 5.681 5.681 -0.000 -0.362
371 O 2 6.000 2.636 2.636 -0.000 0.727
372 O 2 6.000 2.636 2.636 -0.000 0.727
373 Cu 1 11.000 5.680 5.680 -0.000 -0.360
374 Cu 1 11.000 5.682 5.682 0.000 -0.365
375 Cu 1 11.000 5.683 5.683 -0.000 -0.366
376 Cu 1 11.000 5.682 5.682 -0.000 -0.364
377 O 2 6.000 2.636 2.636 -0.000 0.728
378 O 2 6.000 2.636 2.636 -0.000 0.728
379 Cu 1 11.000 5.683 5.683 -0.000 -0.366
380 Cu 1 11.000 5.683 5.683 -0.000 -0.365
381 Cu 1 11.000 5.683 5.683 0.000 -0.366
382 Cu 1 11.000 5.683 5.683 0.000 -0.367
383 O 2 6.000 2.636 2.636 0.000 0.728
384 O 2 6.000 2.636 2.636 -0.000 0.728
Total Charge -0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.726
2 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.727
3 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.727
4 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.726
7 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.946 0.945 0.946 4.727
8 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.727
9 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.727
10 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.727
13 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.727
14 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.727
15 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.727
16 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.726
19 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.726
20 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.727
21 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.726
22 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.726
26 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.727
27 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.727
28 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.726
31 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.727
32 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.726
33 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.727
34 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.727
37 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.727
38 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.727
39 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.727
40 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.727
43 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.946 0.946 0.946 0.946 0.946 4.728
44 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.727
45 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.727
46 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.727
49 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.727
50 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.727
51 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.727
52 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.726
55 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.727
56 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.727
57 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.727
58 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.727
61 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.727
62 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.727
63 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.727
64 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.727
67 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.726
68 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.727
69 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.727
70 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.726
73 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.727
74 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.727
75 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.727
76 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.726
79 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.727
80 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.727
81 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.727
82 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.727
85 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.727
86 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.727
87 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.727
88 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.727
91 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.727
92 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.727
93 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.727
94 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.727
97 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.727
98 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.727
99 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.726
100 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.727
103 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.727
104 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.727
105 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.727
106 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.727
109 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.727
110 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.727
111 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.727
112 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.727
115 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.726
117 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.726
122 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.727
123 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.727
124 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.727
127 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.726
129 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.727
130 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.727
133 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.727
134 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.727
135 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.726
139 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.727
140 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.727
141 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.727
142 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.727
146 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.727
147 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.727
148 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.727
151 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.726
152 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.727
153 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.727
154 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.727
157 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.727
158 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.727
159 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.727
160 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.726
164 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.727
165 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.727
166 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.727
169 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.727
170 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.727
171 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.727
172 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.727
176 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.727
177 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.727
178 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.727
181 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.727
182 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.727
183 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.727
187 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.727
188 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.727
189 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.727
190 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.727
193 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.727
194 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.727
196 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.727
200 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.727
201 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.727
202 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.727
205 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.727
206 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.727
207 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.727
208 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.727
211 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.727
212 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.727
213 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.727
214 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.727
217 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.727
218 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.726
219 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.727
220 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.727
223 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.727
224 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.727
225 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.726
226 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.727
229 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.727
230 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.727
231 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.727
232 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.727
235 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.727
236 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.726
237 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.727
238 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.727
241 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.727
242 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.727
243 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.727
244 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.727
247 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.726
248 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.727
249 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.726
250 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.727
253 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.727
254 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.727
255 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.727
256 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.727
259 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.727
260 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.727
261 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.727
262 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.727
265 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.727
266 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.727
267 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.727
268 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.727
271 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.726
272 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.727
273 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.727
274 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.727
277 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.727
278 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.727
279 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.727
280 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.727
283 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.727
284 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.727
285 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.727
286 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.726
289 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.726
290 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.946 0.946 0.946 0.946 0.946 4.728
291 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.726
292 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.727
295 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.727
296 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.727
297 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.726
298 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.726
301 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.946 0.946 0.946 0.946 0.946 4.728
302 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.727
303 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.727
304 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.726
307 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.726
308 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.727
309 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.726
310 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.727
313 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.727
314 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.727
315 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.726
316 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.727
319 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.726
320 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.726
321 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.727
322 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.727
325 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.727
326 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.727
327 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.727
328 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.727
331 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.727
332 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.727
333 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.726
334 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.727
337 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.727
338 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.726
339 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.727
340 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.727
343 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.727
344 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.727
345 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.727
346 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.727
349 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.727
350 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.727
351 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.727
352 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.727
355 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.727
356 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.727
357 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.726
358 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.727
361 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.727
362 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.727
363 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.727
364 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.726
367 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.727
368 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.727
369 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.727
370 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.727
373 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.727
374 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.727
375 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.727
376 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.726
379 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.727
380 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.726
381 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.727
382 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.726
2 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.727
3 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.727
4 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.726
7 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.946 0.945 0.946 4.727
8 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.727
9 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.727
10 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.727
13 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.727
14 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.727
15 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.727
16 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.726
19 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.726
20 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.727
21 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.726
22 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.726
26 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.727
27 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.727
28 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.726
31 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.727
32 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.726
33 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.727
34 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.727
37 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.727
38 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.727
39 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.727
40 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.727
43 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.946 0.946 0.946 0.946 0.946 4.728
44 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.727
45 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.727
46 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.727
49 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.727
50 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.727
51 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.727
52 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.726
55 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.727
56 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.727
57 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.727
58 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.727
61 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.727
62 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.727
63 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.727
64 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.727
67 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.726
68 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.727
69 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.727
70 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.726
73 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.727
74 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.727
75 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.727
76 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.726
79 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.727
80 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.727
81 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.727
82 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.727
85 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.727
86 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.727
87 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.727
88 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.727
91 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.727
92 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.727
93 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.727
94 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.727
97 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.727
98 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.727
99 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.726
100 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.727
103 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.727
104 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.727
105 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.727
106 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.727
109 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.727
110 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.727
111 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.727
112 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.727
115 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.726
117 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.726
122 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.727
123 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.727
124 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.727
127 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.726
129 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.727
130 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.727
133 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.727
134 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.727
135 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.726
139 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.727
140 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.727
141 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.727
142 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.727
146 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.727
147 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.727
148 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.727
151 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.726
152 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.727
153 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.727
154 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.727
157 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.727
158 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.727
159 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.727
160 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.726
164 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.727
165 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.727
166 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.727
169 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.727
170 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.727
171 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.727
172 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.727
176 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.727
177 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.727
178 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.727
181 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.727
182 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.727
183 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.727
187 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.727
188 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.727
189 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.727
190 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.727
193 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.727
194 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.727
196 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.727
200 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.727
201 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.727
202 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.727
205 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.727
206 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.727
207 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.727
208 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.727
211 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.727
212 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.727
213 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.727
214 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.727
217 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.727
218 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.726
219 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.727
220 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.727
223 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.727
224 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.727
225 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.726
226 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.727
229 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.727
230 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.727
231 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.727
232 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.727
235 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.727
236 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.726
237 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.727
238 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.727
241 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.727
242 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.727
243 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.727
244 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.727
247 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.726
248 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.727
249 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.726
250 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.727
253 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.727
254 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.727
255 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.727
256 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.727
259 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.727
260 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.727
261 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.727
262 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.727
265 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.727
266 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.727
267 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.727
268 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.727
271 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.726
272 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.727
273 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.727
274 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.727
277 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.727
278 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.727
279 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.727
280 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.727
283 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.727
284 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.727
285 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.727
286 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.726
289 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.726
290 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.946 0.946 0.946 0.946 0.946 4.728
291 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.726
292 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.727
295 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.727
296 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.727
297 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.726
298 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.726
301 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.946 0.946 0.946 0.946 0.946 4.728
302 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.727
303 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.727
304 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.726
307 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.726
308 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.727
309 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.726
310 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.727
313 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.727
314 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.727
315 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.726
316 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.727
319 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.726
320 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.726
321 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.727
322 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.727
325 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.727
326 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.727
327 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.727
328 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.727
331 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.727
332 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.727
333 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.726
334 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.727
337 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.727
338 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.726
339 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.727
340 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.727
343 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.727
344 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.727
345 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.727
346 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.727
349 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.727
350 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.727
351 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.727
352 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.727
355 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.727
356 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.727
357 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.726
358 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.727
361 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.727
362 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.727
363 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.727
364 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.726
367 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.727
368 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.727
369 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.727
370 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.727
373 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.727
374 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.727
375 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.727
376 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.726
379 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.727
380 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.726
381 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.727
382 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14341.319703566037788
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -14341.3197035660
Internal Pressure [bar] = -36017.4673849886
Used time = 1523.283
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 4922.315
CELL| Vector a [angstrom]: 17.011 0.000 0.000 |a| = 17.011
CELL| Vector b [angstrom]: -0.000 17.011 0.000 |b| = 17.011
CELL| Vector c [angstrom]: 0.000 0.000 17.010 |c| = 17.010
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 604160 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2410112
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3296E-02 Volume (a.u.^3) 33217.4261
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 6
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1922E-01 Volume (a.u.^3) 33217.4261
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 7
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8900E-01 Volume (a.u.^3) 33217.4261
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 8
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5190 Volume (a.u.^3) 33217.4261
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 19
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 19
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 19
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 68.0 68 68
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 68.0 68 68
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 58.0 58 58
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 63.5 0.00005253 -14341.2803510005 -1.43E+04
2 OT DIIS 0.15E+00 15.6 0.00004427 -14341.2094425678 7.09E-02
3 OT DIIS 0.15E+00 14.4 0.00003134 -14341.0775836986 1.32E-01
4 OT DIIS 0.15E+00 16.2 0.00002596 -14341.0658505882 1.17E-02
5 OT DIIS 0.15E+00 15.7 0.00002254 -14341.1048560037 -3.90E-02
6 OT DIIS 0.15E+00 17.3 0.00002016 -14341.1466770429 -4.18E-02
7 OT DIIS 0.15E+00 15.8 0.00001850 -14341.1444207086 2.26E-03
8 OT DIIS 0.15E+00 17.2 0.00001708 -14341.1406441926 3.78E-03
9 OT DIIS 0.15E+00 15.4 0.00001589 -14341.1436141232 -2.97E-03
10 OT DIIS 0.15E+00 18.4 0.00001332 -14341.1567663582 -1.32E-02
11 OT DIIS 0.15E+00 18.1 0.00001178 -14341.1594273678 -2.66E-03
12 OT DIIS 0.15E+00 16.1 0.00000970 -14341.1561831556 3.24E-03
13 OT DIIS 0.15E+00 18.3 0.00000810 -14341.1542101767 1.97E-03
14 OT DIIS 0.15E+00 15.4 0.00000642 -14341.1622021631 -7.99E-03
15 OT DIIS 0.15E+00 17.9 0.00000552 -14341.1688133154 -6.61E-03
16 OT DIIS 0.15E+00 15.6 0.00000475 -14341.1714894410 -2.68E-03
17 OT DIIS 0.15E+00 17.7 0.00000424 -14341.1713360820 1.53E-04
18 OT DIIS 0.15E+00 16.2 0.00000358 -14341.1669634940 4.37E-03
19 OT DIIS 0.15E+00 16.2 0.00000283 -14341.1623662807 4.60E-03
20 OT DIIS 0.15E+00 17.4 0.00000237 -14341.1621195988 2.47E-04
21 OT DIIS 0.15E+00 15.7 0.00000193 -14341.1661913086 -4.07E-03
22 OT DIIS 0.15E+00 17.1 0.00000164 -14341.1688848461 -2.69E-03
23 OT DIIS 0.15E+00 15.5 0.00000135 -14341.1695623583 -6.78E-04
24 OT DIIS 0.15E+00 17.5 0.00000115 -14341.1685097658 1.05E-03
25 OT DIIS 0.15E+00 15.3 0.00000105 -14341.1677668949 7.43E-04
26 OT DIIS 0.15E+00 18.9 0.00000088 -14341.1674552002 3.12E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -3583.9994512761 0.0005487239
Core density on regular grids: 3583.9999689340 -0.0000310660
Total charge density on r-space grids: 0.0005176579
Total charge density g-space grids: 0.0005176579
Overlap energy of the core charge distribution: 0.00002424098534
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7149.81359872077974
Hartree energy: 2739.48985311070192
Exchange-correlation energy: -2444.74862435606019
Dispersion energy: -3.45889820806109
DFT+U energy: 20.20104077624238
Total energy: -14341.16745520019322
Integrated absolute spin density : 0.0114625978
Ideal and single determinant S**2 : 0.000000 0.000036
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379258 5.379252 0.241489 0.000006
2 Cu 1 5.379368 5.379366 0.241266 0.000002
3 Cu 1 5.379610 5.379641 0.240749 -0.000031
4 Cu 1 5.379346 5.379342 0.241311 0.000004
5 O 2 3.240988 3.240999 -0.481987 -0.000010
6 O 2 3.240945 3.240927 -0.481872 0.000018
7 Cu 1 5.379251 5.379239 0.241510 0.000012
8 Cu 1 5.379700 5.379717 0.240583 -0.000018
9 Cu 1 5.379549 5.379571 0.240880 -0.000021
10 Cu 1 5.379277 5.379265 0.241459 0.000012
11 O 2 3.241078 3.241094 -0.482172 -0.000016
12 O 2 3.241090 3.241096 -0.482186 -0.000005
13 Cu 1 5.379226 5.379196 0.241578 0.000030
14 Cu 1 5.379638 5.379667 0.240696 -0.000029
15 Cu 1 5.379402 5.379411 0.241187 -0.000010
16 Cu 1 5.379448 5.379432 0.241120 0.000016
17 O 2 3.241141 3.241130 -0.482271 0.000011
18 O 2 3.241084 3.241087 -0.482171 -0.000002
19 Cu 1 5.379272 5.379244 0.241484 0.000028
20 Cu 1 5.379612 5.379672 0.240716 -0.000060
21 Cu 1 5.379553 5.379546 0.240900 0.000007
22 Cu 1 5.379397 5.379372 0.241231 0.000024
23 O 2 3.240997 3.240994 -0.481991 0.000003
24 O 2 3.240943 3.240924 -0.481867 0.000019
25 Cu 1 5.379345 5.379355 0.241300 -0.000011
26 Cu 1 5.379584 5.379596 0.240821 -0.000012
27 Cu 1 5.379526 5.379510 0.240964 0.000016
28 Cu 1 5.379202 5.379175 0.241623 0.000028
29 O 2 3.240854 3.240840 -0.481694 0.000014
30 O 2 3.240981 3.240982 -0.481963 -0.000000
31 Cu 1 5.379503 5.379503 0.240993 -0.000000
32 Cu 1 5.379584 5.379609 0.240808 -0.000025
33 Cu 1 5.379339 5.379334 0.241327 0.000005
34 Cu 1 5.379447 5.379438 0.241114 0.000009
35 O 2 3.240968 3.240968 -0.481936 -0.000000
36 O 2 3.241065 3.241056 -0.482121 0.000010
37 Cu 1 5.379357 5.379349 0.241294 0.000009
38 Cu 1 5.379832 5.379873 0.240295 -0.000040
39 Cu 1 5.379328 5.379324 0.241348 0.000004
40 Cu 1 5.379406 5.379388 0.241205 0.000018
41 O 2 3.241093 3.241097 -0.482190 -0.000005
42 O 2 3.241103 3.241100 -0.482204 0.000003
43 Cu 1 5.379271 5.379247 0.241482 0.000024
44 Cu 1 5.379798 5.379797 0.240405 0.000001
45 Cu 1 5.379548 5.379530 0.240922 0.000018
46 Cu 1 5.379323 5.379314 0.241363 0.000010
47 O 2 3.240961 3.240964 -0.481925 -0.000003
48 O 2 3.241020 3.241056 -0.482076 -0.000036
49 Cu 1 5.379643 5.379673 0.240685 -0.000030
50 Cu 1 5.379103 5.379106 0.241791 -0.000002
51 Cu 1 5.379364 5.379338 0.241298 0.000026
52 Cu 1 5.379426 5.379412 0.241162 0.000014
53 O 2 3.241076 3.241072 -0.482147 0.000004
54 O 2 3.241058 3.241077 -0.482135 -0.000019
55 Cu 1 5.379640 5.379671 0.240689 -0.000032
56 Cu 1 5.379367 5.379375 0.241258 -0.000009
57 Cu 1 5.379211 5.379177 0.241612 0.000034
58 Cu 1 5.379628 5.379632 0.240740 -0.000003
59 O 2 3.241026 3.241024 -0.482049 0.000002
60 O 2 3.241114 3.241112 -0.482227 0.000002
61 Cu 1 5.379543 5.379545 0.240912 -0.000002
62 Cu 1 5.379694 5.379717 0.240589 -0.000023
63 Cu 1 5.379130 5.379096 0.241774 0.000034
64 Cu 1 5.379745 5.379761 0.240495 -0.000016
65 O 2 3.241081 3.241090 -0.482171 -0.000009
66 O 2 3.241195 3.241191 -0.482386 0.000003
67 Cu 1 5.379562 5.379571 0.240867 -0.000009
68 Cu 1 5.379495 5.379515 0.240990 -0.000019
69 Cu 1 5.379255 5.379230 0.241515 0.000024
70 Cu 1 5.379397 5.379382 0.241221 0.000015
71 O 2 3.241082 3.241093 -0.482174 -0.000011
72 O 2 3.241071 3.241073 -0.482143 -0.000002
73 Cu 1 5.379588 5.379615 0.240796 -0.000027
74 Cu 1 5.379231 5.379238 0.241531 -0.000007
75 Cu 1 5.379532 5.379531 0.240937 0.000000
76 Cu 1 5.379398 5.379381 0.241221 0.000017
77 O 2 3.241032 3.241023 -0.482056 0.000009
78 O 2 3.241072 3.241059 -0.482131 0.000013
79 Cu 1 5.379354 5.379341 0.241305 0.000012
80 Cu 1 5.379456 5.379480 0.241064 -0.000024
81 Cu 1 5.379347 5.379350 0.241303 -0.000003
82 Cu 1 5.379691 5.379681 0.240629 0.000010
83 O 2 3.241089 3.241092 -0.482182 -0.000003
84 O 2 3.241146 3.241146 -0.482291 0.000000
85 Cu 1 5.379256 5.379229 0.241515 0.000027
86 Cu 1 5.379534 5.379552 0.240914 -0.000018
87 Cu 1 5.379272 5.379272 0.241456 -0.000000
88 Cu 1 5.379675 5.379683 0.240642 -0.000008
89 O 2 3.241159 3.241156 -0.482315 0.000002
90 O 2 3.241138 3.241138 -0.482276 -0.000001
91 Cu 1 5.379482 5.379463 0.241055 0.000020
92 Cu 1 5.379490 5.379471 0.241039 0.000019
93 Cu 1 5.379447 5.379438 0.241115 0.000009
94 Cu 1 5.379489 5.379504 0.241007 -0.000016
95 O 2 3.241023 3.241024 -0.482047 -0.000002
96 O 2 3.241105 3.241110 -0.482215 -0.000006
97 Cu 1 5.379347 5.379344 0.241309 0.000003
98 Cu 1 5.379550 5.379551 0.240899 -0.000001
99 Cu 1 5.379443 5.379445 0.241112 -0.000002
100 Cu 1 5.379302 5.379313 0.241384 -0.000011
101 O 2 3.241052 3.241069 -0.482121 -0.000017
102 O 2 3.241019 3.241011 -0.482030 0.000009
103 Cu 1 5.379196 5.379176 0.241628 0.000020
104 Cu 1 5.379712 5.379736 0.240552 -0.000023
105 Cu 1 5.379489 5.379482 0.241029 0.000007
106 Cu 1 5.379515 5.379516 0.240969 -0.000001
107 O 2 3.241137 3.241134 -0.482271 0.000003
108 O 2 3.241197 3.241207 -0.482403 -0.000010
109 Cu 1 5.379241 5.379220 0.241539 0.000021
110 Cu 1 5.379585 5.379628 0.240788 -0.000043
111 Cu 1 5.379287 5.379278 0.241435 0.000009
112 Cu 1 5.379543 5.379537 0.240920 0.000006
113 O 2 3.241198 3.241188 -0.482386 0.000010
114 O 2 3.241139 3.241127 -0.482266 0.000012
115 Cu 1 5.379368 5.379363 0.241269 0.000005
116 Cu 1 5.379511 5.379510 0.240979 0.000001
117 Cu 1 5.379453 5.379450 0.241097 0.000003
118 Cu 1 5.379433 5.379434 0.241134 -0.000001
119 O 2 3.241079 3.241074 -0.482153 0.000005
120 O 2 3.241031 3.241037 -0.482067 -0.000006
121 Cu 1 5.379424 5.379452 0.241124 -0.000028
122 Cu 1 5.379459 5.379468 0.241073 -0.000009
123 Cu 1 5.379288 5.379273 0.241439 0.000014
124 Cu 1 5.379519 5.379504 0.240978 0.000015
125 O 2 3.240944 3.240954 -0.481898 -0.000010
126 O 2 3.241097 3.241087 -0.482185 0.000010
127 Cu 1 5.379484 5.379493 0.241023 -0.000010
128 Cu 1 5.379411 5.379435 0.241153 -0.000024
129 Cu 1 5.379277 5.379247 0.241476 0.000031
130 Cu 1 5.379690 5.379691 0.240619 -0.000001
131 O 2 3.241060 3.241075 -0.482134 -0.000015
132 O 2 3.241178 3.241178 -0.482356 0.000000
133 Cu 1 5.379533 5.379541 0.240926 -0.000009
134 Cu 1 5.379687 5.379715 0.240598 -0.000028
135 Cu 1 5.379206 5.379160 0.241634 0.000045
136 Cu 1 5.379211 5.379202 0.241588 0.000009
137 O 2 3.241195 3.241184 -0.482379 0.000011
138 O 2 3.241155 3.241178 -0.482333 -0.000022
139 Cu 1 5.379316 5.379321 0.241363 -0.000006
140 Cu 1 5.379584 5.379611 0.240805 -0.000026
141 Cu 1 5.379446 5.379422 0.241132 0.000024
142 Cu 1 5.379470 5.379455 0.241076 0.000015
143 O 2 3.241009 3.241004 -0.482013 0.000005
144 O 2 3.241095 3.241098 -0.482193 -0.000003
145 Cu 1 5.379622 5.379674 0.240704 -0.000052
146 Cu 1 5.379437 5.379435 0.241128 0.000003
147 Cu 1 5.379176 5.379118 0.241706 0.000058
148 Cu 1 5.379604 5.379605 0.240791 -0.000001
149 O 2 3.241102 3.241077 -0.482179 0.000025
150 O 2 3.241247 3.241258 -0.482506 -0.000011
151 Cu 1 5.379522 5.379562 0.240916 -0.000039
152 Cu 1 5.379211 5.379193 0.241595 0.000018
153 Cu 1 5.379311 5.379263 0.241426 0.000047
154 Cu 1 5.379702 5.379734 0.240563 -0.000032
155 O 2 3.241157 3.241143 -0.482300 0.000014
156 O 2 3.241150 3.241156 -0.482306 -0.000006
157 Cu 1 5.379767 5.379803 0.240430 -0.000036
158 Cu 1 5.379396 5.379391 0.241213 0.000005
159 Cu 1 5.379124 5.379058 0.241818 0.000065
160 Cu 1 5.379319 5.379360 0.241321 -0.000041
161 O 2 3.241162 3.241156 -0.482318 0.000006
162 O 2 3.241146 3.241144 -0.482290 0.000002
163 Cu 1 5.379601 5.379650 0.240749 -0.000049
164 Cu 1 5.379289 5.379295 0.241416 -0.000006
165 Cu 1 5.379259 5.379191 0.241550 0.000068
166 Cu 1 5.379394 5.379408 0.241198 -0.000014
167 O 2 3.241132 3.241110 -0.482241 0.000022
168 O 2 3.241166 3.241165 -0.482331 0.000001
169 Cu 1 5.379664 5.379687 0.240649 -0.000023
170 Cu 1 5.379514 5.379511 0.240975 0.000004
171 Cu 1 5.379163 5.379129 0.241708 0.000034
172 Cu 1 5.379533 5.379549 0.240919 -0.000016
173 O 2 3.241163 3.241163 -0.482326 0.000000
174 O 2 3.241159 3.241169 -0.482328 -0.000010
175 Cu 1 5.379254 5.379257 0.241488 -0.000003
176 Cu 1 5.379439 5.379436 0.241126 0.000003
177 Cu 1 5.379440 5.379424 0.241136 0.000016
178 Cu 1 5.379782 5.379806 0.240412 -0.000025
179 O 2 3.241157 3.241151 -0.482308 0.000006
180 O 2 3.241151 3.241152 -0.482302 -0.000001
181 Cu 1 5.379472 5.379464 0.241064 0.000009
182 Cu 1 5.379454 5.379450 0.241096 0.000004
183 Cu 1 5.379471 5.379451 0.241078 0.000021
184 Cu 1 5.379273 5.379305 0.241421 -0.000032
185 O 2 3.241139 3.241148 -0.482287 -0.000009
186 O 2 3.241168 3.241159 -0.482327 0.000010
187 Cu 1 5.379729 5.379744 0.240526 -0.000015
188 Cu 1 5.379387 5.379390 0.241223 -0.000003
189 Cu 1 5.379208 5.379168 0.241624 0.000041
190 Cu 1 5.379371 5.379397 0.241232 -0.000027
191 O 2 3.241162 3.241173 -0.482335 -0.000011
192 O 2 3.241174 3.241172 -0.482346 0.000002
193 Cu 1 5.379602 5.379594 0.240804 0.000008
194 Cu 1 5.379325 5.379315 0.241360 0.000010
195 Cu 1 5.379452 5.379462 0.241086 -0.000009
196 Cu 1 5.379568 5.379584 0.240847 -0.000016
197 O 2 3.241171 3.241169 -0.482340 0.000002
198 O 2 3.241027 3.241027 -0.482054 -0.000001
199 Cu 1 5.379479 5.379488 0.241034 -0.000009
200 Cu 1 5.379258 5.379264 0.241479 -0.000006
201 Cu 1 5.379403 5.379395 0.241201 0.000008
202 Cu 1 5.379429 5.379434 0.241137 -0.000004
203 O 2 3.241192 3.241183 -0.482374 0.000009
204 O 2 3.241109 3.241103 -0.482212 0.000006
205 Cu 1 5.379461 5.379459 0.241080 0.000002
206 Cu 1 5.379626 5.379642 0.240731 -0.000016
207 Cu 1 5.379236 5.379217 0.241547 0.000019
208 Cu 1 5.379633 5.379642 0.240725 -0.000009
209 O 2 3.241121 3.241124 -0.482245 -0.000003
210 O 2 3.241249 3.241243 -0.482492 0.000006
211 Cu 1 5.379459 5.379450 0.241092 0.000009
212 Cu 1 5.379502 5.379508 0.240990 -0.000006
213 Cu 1 5.379383 5.379392 0.241225 -0.000008
214 Cu 1 5.379403 5.379407 0.241190 -0.000004
215 O 2 3.241182 3.241184 -0.482367 -0.000002
216 O 2 3.241064 3.241064 -0.482128 0.000000
217 Cu 1 5.379609 5.379622 0.240769 -0.000014
218 Cu 1 5.379476 5.379478 0.241045 -0.000002
219 Cu 1 5.379400 5.379390 0.241210 0.000011
220 Cu 1 5.379315 5.379304 0.241381 0.000012
221 O 2 3.241065 3.241062 -0.482127 0.000003
222 O 2 3.241097 3.241095 -0.482192 0.000003
223 Cu 1 5.379682 5.379707 0.240610 -0.000025
224 Cu 1 5.379355 5.379361 0.241285 -0.000006
225 Cu 1 5.379370 5.379330 0.241300 0.000041
226 Cu 1 5.379261 5.379264 0.241475 -0.000003
227 O 2 3.241121 3.241119 -0.482240 0.000001
228 O 2 3.241124 3.241134 -0.482258 -0.000010
229 Cu 1 5.379524 5.379553 0.240923 -0.000029
230 Cu 1 5.379630 5.379661 0.240709 -0.000031
231 Cu 1 5.379216 5.379176 0.241609 0.000040
232 Cu 1 5.379378 5.379384 0.241239 -0.000006
233 O 2 3.241188 3.241187 -0.482375 0.000001
234 O 2 3.241222 3.241198 -0.482420 0.000023
235 Cu 1 5.379489 5.379522 0.240989 -0.000034
236 Cu 1 5.379378 5.379403 0.241219 -0.000025
237 Cu 1 5.379317 5.379282 0.241401 0.000035
238 Cu 1 5.379481 5.379473 0.241046 0.000007
239 O 2 3.241142 3.241136 -0.482278 0.000006
240 O 2 3.241120 3.241110 -0.482230 0.000011
241 Cu 1 5.379639 5.379693 0.240668 -0.000054
242 Cu 1 5.379172 5.379161 0.241667 0.000011
243 Cu 1 5.379479 5.379441 0.241080 0.000038
244 Cu 1 5.379350 5.379347 0.241303 0.000004
245 O 2 3.241242 3.241237 -0.482479 0.000005
246 O 2 3.241199 3.241191 -0.482390 0.000008
247 Cu 1 5.379479 5.379533 0.240988 -0.000054
248 Cu 1 5.379174 5.379137 0.241689 0.000037
249 Cu 1 5.379500 5.379459 0.241041 0.000040
250 Cu 1 5.379359 5.379372 0.241268 -0.000013
251 O 2 3.241199 3.241196 -0.482394 0.000003
252 O 2 3.241138 3.241149 -0.482287 -0.000011
253 Cu 1 5.379722 5.379767 0.240511 -0.000045
254 Cu 1 5.379305 5.379304 0.241390 0.000001
255 Cu 1 5.379202 5.379129 0.241669 0.000072
256 Cu 1 5.379288 5.379330 0.241382 -0.000042
257 O 2 3.241180 3.241174 -0.482354 0.000006
258 O 2 3.241169 3.241154 -0.482322 0.000015
259 Cu 1 5.379719 5.379764 0.240517 -0.000045
260 Cu 1 5.379411 5.379424 0.241165 -0.000014
261 Cu 1 5.379197 5.379142 0.241661 0.000055
262 Cu 1 5.379427 5.379442 0.241132 -0.000015
263 O 2 3.241260 3.241263 -0.482522 -0.000003
264 O 2 3.241221 3.241202 -0.482423 0.000019
265 Cu 1 5.379678 5.379711 0.240611 -0.000032
266 Cu 1 5.379288 5.379266 0.241447 0.000022
267 Cu 1 5.379580 5.379565 0.240855 0.000015
268 Cu 1 5.379507 5.379519 0.240974 -0.000011
269 O 2 3.241218 3.241209 -0.482426 0.000009
270 O 2 3.241169 3.241170 -0.482340 -0.000001
271 Cu 1 5.379461 5.379489 0.241050 -0.000028
272 Cu 1 5.379144 5.379115 0.241742 0.000029
273 Cu 1 5.379609 5.379599 0.240793 0.000010
274 Cu 1 5.379651 5.379667 0.240682 -0.000016
275 O 2 3.241134 3.241120 -0.482254 0.000014
276 O 2 3.241201 3.241206 -0.482407 -0.000005
277 Cu 1 5.379531 5.379527 0.240942 0.000003
278 Cu 1 5.379651 5.379639 0.240710 0.000012
279 Cu 1 5.379393 5.379364 0.241242 0.000029
280 Cu 1 5.379507 5.379548 0.240945 -0.000041
281 O 2 3.241080 3.241087 -0.482167 -0.000007
282 O 2 3.241270 3.241276 -0.482546 -0.000006
283 Cu 1 5.379650 5.379659 0.240691 -0.000010
284 Cu 1 5.379495 5.379481 0.241025 0.000014
285 Cu 1 5.379292 5.379259 0.241449 0.000034
286 Cu 1 5.379450 5.379486 0.241064 -0.000036
287 O 2 3.241211 3.241211 -0.482422 -0.000000
288 O 2 3.241190 3.241191 -0.482381 -0.000002
289 Cu 1 5.379289 5.379270 0.241441 0.000018
290 Cu 1 5.379381 5.379377 0.241242 0.000004
291 Cu 1 5.379894 5.379910 0.240196 -0.000016
292 Cu 1 5.379413 5.379392 0.241194 0.000021
293 O 2 3.241004 3.241009 -0.482013 -0.000005
294 O 2 3.240997 3.240998 -0.481995 -0.000001
295 Cu 1 5.379378 5.379370 0.241251 0.000008
296 Cu 1 5.379531 5.379548 0.240921 -0.000018
297 Cu 1 5.379584 5.379593 0.240823 -0.000009
298 Cu 1 5.379338 5.379335 0.241328 0.000003
299 O 2 3.241095 3.241084 -0.482180 0.000011
300 O 2 3.241062 3.241050 -0.482111 0.000012
301 Cu 1 5.379285 5.379263 0.241451 0.000022
302 Cu 1 5.379733 5.379744 0.240523 -0.000011
303 Cu 1 5.379467 5.379464 0.241069 0.000003
304 Cu 1 5.379394 5.379378 0.241228 0.000017
305 O 2 3.241119 3.241113 -0.482232 0.000006
306 O 2 3.241094 3.241120 -0.482215 -0.000026
307 Cu 1 5.379506 5.379505 0.240989 0.000001
308 Cu 1 5.379401 5.379396 0.241203 0.000004
309 Cu 1 5.379612 5.379619 0.240769 -0.000006
310 Cu 1 5.379296 5.379310 0.241394 -0.000014
311 O 2 3.241070 3.241045 -0.482115 0.000025
312 O 2 3.240932 3.240935 -0.481868 -0.000003
313 Cu 1 5.379485 5.379484 0.241031 0.000000
314 Cu 1 5.379481 5.379476 0.241043 0.000005
315 Cu 1 5.379572 5.379583 0.240845 -0.000010
316 Cu 1 5.379261 5.379257 0.241482 0.000003
317 O 2 3.240970 3.240973 -0.481943 -0.000002
318 O 2 3.240958 3.240957 -0.481915 0.000000
319 Cu 1 5.379568 5.379591 0.240841 -0.000023
320 Cu 1 5.379610 5.379629 0.240761 -0.000019
321 Cu 1 5.379351 5.379342 0.241308 0.000009
322 Cu 1 5.379253 5.379230 0.241517 0.000023
323 O 2 3.240993 3.240993 -0.481986 -0.000000
324 O 2 3.241016 3.241016 -0.482032 0.000001
325 Cu 1 5.379326 5.379333 0.241341 -0.000007
326 Cu 1 5.379767 5.379802 0.240430 -0.000035
327 Cu 1 5.379489 5.379495 0.241015 -0.000006
328 Cu 1 5.379377 5.379367 0.241255 0.000010
329 O 2 3.241136 3.241134 -0.482270 0.000002
330 O 2 3.241146 3.241115 -0.482261 0.000031
331 Cu 1 5.379421 5.379414 0.241165 0.000007
332 Cu 1 5.379570 5.379604 0.240826 -0.000034
333 Cu 1 5.379614 5.379625 0.240761 -0.000010
334 Cu 1 5.379153 5.379122 0.241725 0.000031
335 O 2 3.241160 3.241185 -0.482345 -0.000025
336 O 2 3.241019 3.241006 -0.482025 0.000013
337 Cu 1 5.379700 5.379738 0.240563 -0.000038
338 Cu 1 5.379503 5.379498 0.240999 0.000004
339 Cu 1 5.379321 5.379305 0.241374 0.000016
340 Cu 1 5.379411 5.379368 0.241221 0.000044
341 O 2 3.241111 3.241116 -0.482227 -0.000005
342 O 2 3.241183 3.241179 -0.482362 0.000004
343 Cu 1 5.379572 5.379603 0.240824 -0.000031
344 Cu 1 5.379441 5.379447 0.241111 -0.000006
345 Cu 1 5.379295 5.379264 0.241441 0.000031
346 Cu 1 5.379484 5.379482 0.241034 0.000002
347 O 2 3.241113 3.241124 -0.482238 -0.000011
348 O 2 3.241126 3.241124 -0.482250 0.000002
349 Cu 1 5.379494 5.379510 0.240995 -0.000016
350 Cu 1 5.379655 5.379677 0.240668 -0.000021
351 Cu 1 5.379211 5.379188 0.241602 0.000023
352 Cu 1 5.379341 5.379358 0.241301 -0.000017
353 O 2 3.241170 3.241172 -0.482341 -0.000002
354 O 2 3.241119 3.241101 -0.482220 0.000018
355 Cu 1 5.379605 5.379622 0.240774 -0.000017
356 Cu 1 5.379573 5.379580 0.240847 -0.000008
357 Cu 1 5.379290 5.379278 0.241433 0.000012
358 Cu 1 5.379264 5.379265 0.241471 -0.000001
359 O 2 3.241255 3.241293 -0.482548 -0.000037
360 O 2 3.241074 3.241059 -0.482133 0.000015
361 Cu 1 5.379396 5.379419 0.241185 -0.000023
362 Cu 1 5.379333 5.379324 0.241343 0.000009
363 Cu 1 5.379613 5.379621 0.240766 -0.000009
364 Cu 1 5.379492 5.379498 0.241010 -0.000005
365 O 2 3.241112 3.241119 -0.482231 -0.000006
366 O 2 3.241061 3.241050 -0.482111 0.000012
367 Cu 1 5.379230 5.379235 0.241534 -0.000005
368 Cu 1 5.379387 5.379394 0.241219 -0.000007
369 Cu 1 5.379705 5.379710 0.240585 -0.000004
370 Cu 1 5.379335 5.379325 0.241340 0.000010
371 O 2 3.241161 3.241165 -0.482326 -0.000005
372 O 2 3.241149 3.241146 -0.482295 0.000002
373 Cu 1 5.379485 5.379456 0.241058 0.000029
374 Cu 1 5.379349 5.379365 0.241286 -0.000016
375 Cu 1 5.379372 5.379365 0.241263 0.000007
376 Cu 1 5.379499 5.379508 0.240993 -0.000009
377 O 2 3.241219 3.241198 -0.482416 0.000021
378 O 2 3.241117 3.241134 -0.482252 -0.000017
379 Cu 1 5.379517 5.379510 0.240973 0.000006
380 Cu 1 5.379453 5.379448 0.241099 0.000005
381 Cu 1 5.379283 5.379297 0.241420 -0.000014
382 Cu 1 5.379485 5.379491 0.241025 -0.000006
383 O 2 3.241153 3.241146 -0.482299 0.000008
384 O 2 3.241012 3.241011 -0.482023 0.000001
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.684 5.684 -0.000 -0.367
2 Cu 1 11.000 5.684 5.684 0.000 -0.367
3 Cu 1 11.000 5.684 5.684 0.000 -0.368
4 Cu 1 11.000 5.684 5.684 -0.000 -0.367
5 O 2 6.000 2.632 2.632 -0.000 0.737
6 O 2 6.000 2.632 2.632 0.000 0.737
7 Cu 1 11.000 5.684 5.684 -0.000 -0.367
8 Cu 1 11.000 5.684 5.684 0.000 -0.369
9 Cu 1 11.000 5.684 5.684 0.000 -0.369
10 Cu 1 11.000 5.684 5.684 -0.000 -0.368
11 O 2 6.000 2.632 2.632 -0.000 0.737
12 O 2 6.000 2.632 2.632 -0.000 0.737
13 Cu 1 11.000 5.684 5.684 -0.000 -0.368
14 Cu 1 11.000 5.684 5.684 0.000 -0.368
15 Cu 1 11.000 5.684 5.684 0.000 -0.368
16 Cu 1 11.000 5.684 5.684 -0.000 -0.369
17 O 2 6.000 2.632 2.632 0.000 0.736
18 O 2 6.000 2.632 2.632 -0.000 0.737
19 Cu 1 11.000 5.684 5.684 -0.000 -0.368
20 Cu 1 11.000 5.684 5.684 0.000 -0.367
21 Cu 1 11.000 5.684 5.684 0.000 -0.368
22 Cu 1 11.000 5.684 5.684 -0.000 -0.368
23 O 2 6.000 2.632 2.632 0.000 0.737
24 O 2 6.000 2.632 2.632 0.000 0.737
25 Cu 1 11.000 5.684 5.684 0.000 -0.367
26 Cu 1 11.000 5.684 5.684 0.000 -0.368
27 Cu 1 11.000 5.684 5.684 -0.000 -0.368
28 Cu 1 11.000 5.684 5.684 -0.000 -0.368
29 O 2 6.000 2.631 2.631 0.000 0.737
30 O 2 6.000 2.632 2.632 0.000 0.737
31 Cu 1 11.000 5.684 5.684 0.000 -0.368
32 Cu 1 11.000 5.684 5.684 0.000 -0.368
33 Cu 1 11.000 5.684 5.684 -0.000 -0.368
34 Cu 1 11.000 5.684 5.684 -0.000 -0.369
35 O 2 6.000 2.632 2.632 0.000 0.737
36 O 2 6.000 2.632 2.632 0.000 0.737
37 Cu 1 11.000 5.684 5.684 -0.000 -0.368
38 Cu 1 11.000 5.684 5.684 0.000 -0.369
39 Cu 1 11.000 5.684 5.684 0.000 -0.368
40 Cu 1 11.000 5.684 5.684 -0.000 -0.369
41 O 2 6.000 2.632 2.632 -0.000 0.737
42 O 2 6.000 2.632 2.632 0.000 0.737
43 Cu 1 11.000 5.684 5.684 -0.000 -0.368
44 Cu 1 11.000 5.684 5.684 -0.000 -0.369
45 Cu 1 11.000 5.684 5.684 -0.000 -0.368
46 Cu 1 11.000 5.684 5.684 -0.000 -0.368
47 O 2 6.000 2.632 2.632 -0.000 0.737
48 O 2 6.000 2.632 2.632 -0.000 0.737
49 Cu 1 11.000 5.684 5.684 0.000 -0.368
50 Cu 1 11.000 5.683 5.683 0.000 -0.367
51 Cu 1 11.000 5.684 5.684 -0.000 -0.368
52 Cu 1 11.000 5.684 5.684 -0.000 -0.368
53 O 2 6.000 2.632 2.632 0.000 0.737
54 O 2 6.000 2.632 2.632 -0.000 0.737
55 Cu 1 11.000 5.684 5.684 0.000 -0.368
56 Cu 1 11.000 5.684 5.684 0.000 -0.368
57 Cu 1 11.000 5.684 5.684 -0.000 -0.368
58 Cu 1 11.000 5.685 5.685 0.000 -0.369
59 O 2 6.000 2.632 2.632 0.000 0.737
60 O 2 6.000 2.632 2.632 0.000 0.737
61 Cu 1 11.000 5.684 5.684 -0.000 -0.369
62 Cu 1 11.000 5.684 5.684 0.000 -0.369
63 Cu 1 11.000 5.684 5.684 -0.000 -0.368
64 Cu 1 11.000 5.685 5.685 0.000 -0.369
65 O 2 6.000 2.632 2.632 -0.000 0.737
66 O 2 6.000 2.632 2.632 0.000 0.736
67 Cu 1 11.000 5.684 5.684 0.000 -0.369
68 Cu 1 11.000 5.684 5.684 0.000 -0.368
69 Cu 1 11.000 5.684 5.684 -0.000 -0.368
70 Cu 1 11.000 5.684 5.684 -0.000 -0.368
71 O 2 6.000 2.632 2.632 -0.000 0.737
72 O 2 6.000 2.632 2.632 -0.000 0.737
73 Cu 1 11.000 5.684 5.684 0.000 -0.368
74 Cu 1 11.000 5.684 5.684 0.000 -0.367
75 Cu 1 11.000 5.684 5.684 0.000 -0.369
76 Cu 1 11.000 5.684 5.684 -0.000 -0.368
77 O 2 6.000 2.632 2.632 0.000 0.737
78 O 2 6.000 2.632 2.632 0.000 0.737
79 Cu 1 11.000 5.684 5.684 -0.000 -0.368
80 Cu 1 11.000 5.684 5.684 0.000 -0.368
81 Cu 1 11.000 5.684 5.684 0.000 -0.368
82 Cu 1 11.000 5.685 5.685 -0.000 -0.369
83 O 2 6.000 2.632 2.632 -0.000 0.737
84 O 2 6.000 2.632 2.632 0.000 0.737
85 Cu 1 11.000 5.684 5.684 -0.000 -0.368
86 Cu 1 11.000 5.684 5.684 0.000 -0.368
87 Cu 1 11.000 5.684 5.684 0.000 -0.368
88 Cu 1 11.000 5.685 5.685 0.000 -0.369
89 O 2 6.000 2.632 2.632 0.000 0.736
90 O 2 6.000 2.632 2.632 -0.000 0.737
91 Cu 1 11.000 5.684 5.684 -0.000 -0.368
92 Cu 1 11.000 5.684 5.684 -0.000 -0.368
93 Cu 1 11.000 5.684 5.684 -0.000 -0.369
94 Cu 1 11.000 5.684 5.684 0.000 -0.368
95 O 2 6.000 2.632 2.632 -0.000 0.737
96 O 2 6.000 2.632 2.632 -0.000 0.737
97 Cu 1 11.000 5.684 5.684 -0.000 -0.368
98 Cu 1 11.000 5.684 5.684 -0.000 -0.368
99 Cu 1 11.000 5.684 5.684 0.000 -0.368
100 Cu 1 11.000 5.684 5.684 0.000 -0.367
101 O 2 6.000 2.632 2.632 -0.000 0.737
102 O 2 6.000 2.632 2.632 0.000 0.737
103 Cu 1 11.000 5.684 5.684 -0.000 -0.368
104 Cu 1 11.000 5.685 5.685 0.000 -0.369
105 Cu 1 11.000 5.684 5.684 -0.000 -0.369
106 Cu 1 11.000 5.684 5.684 -0.000 -0.369
107 O 2 6.000 2.632 2.632 0.000 0.737
108 O 2 6.000 2.632 2.632 -0.000 0.736
109 Cu 1 11.000 5.684 5.684 -0.000 -0.368
110 Cu 1 11.000 5.684 5.684 0.000 -0.368
111 Cu 1 11.000 5.684 5.684 -0.000 -0.368
112 Cu 1 11.000 5.685 5.685 -0.000 -0.369
113 O 2 6.000 2.632 2.632 0.000 0.736
114 O 2 6.000 2.632 2.632 0.000 0.737
115 Cu 1 11.000 5.684 5.684 -0.000 -0.368
116 Cu 1 11.000 5.684 5.684 -0.000 -0.368
117 Cu 1 11.000 5.684 5.684 -0.000 -0.368
118 Cu 1 11.000 5.684 5.684 -0.000 -0.368
119 O 2 6.000 2.632 2.632 0.000 0.737
120 O 2 6.000 2.632 2.632 -0.000 0.737
121 Cu 1 11.000 5.684 5.684 0.000 -0.368
122 Cu 1 11.000 5.684 5.684 0.000 -0.368
123 Cu 1 11.000 5.684 5.684 -0.000 -0.368
124 Cu 1 11.000 5.685 5.685 -0.000 -0.369
125 O 2 6.000 2.632 2.632 -0.000 0.737
126 O 2 6.000 2.632 2.632 0.000 0.737
127 Cu 1 11.000 5.684 5.684 -0.000 -0.369
128 Cu 1 11.000 5.684 5.684 0.000 -0.368
129 Cu 1 11.000 5.684 5.684 -0.000 -0.368
130 Cu 1 11.000 5.685 5.685 -0.000 -0.370
131 O 2 6.000 2.632 2.632 -0.000 0.737
132 O 2 6.000 2.632 2.632 -0.000 0.737
133 Cu 1 11.000 5.684 5.684 -0.000 -0.369
134 Cu 1 11.000 5.684 5.684 0.000 -0.369
135 Cu 1 11.000 5.684 5.684 -0.000 -0.368
136 Cu 1 11.000 5.684 5.684 -0.000 -0.368
137 O 2 6.000 2.632 2.632 0.000 0.736
138 O 2 6.000 2.632 2.632 -0.000 0.736
139 Cu 1 11.000 5.684 5.684 0.000 -0.368
140 Cu 1 11.000 5.684 5.684 0.000 -0.368
141 Cu 1 11.000 5.684 5.684 -0.000 -0.368
142 Cu 1 11.000 5.684 5.684 -0.000 -0.369
143 O 2 6.000 2.632 2.632 0.000 0.737
144 O 2 6.000 2.632 2.632 -0.000 0.737
145 Cu 1 11.000 5.684 5.684 0.000 -0.369
146 Cu 1 11.000 5.684 5.684 -0.000 -0.369
147 Cu 1 11.000 5.684 5.684 -0.000 -0.368
148 Cu 1 11.000 5.685 5.685 0.000 -0.369
149 O 2 6.000 2.632 2.632 0.000 0.737
150 O 2 6.000 2.632 2.632 -0.000 0.736
151 Cu 1 11.000 5.684 5.684 0.000 -0.369
152 Cu 1 11.000 5.684 5.684 -0.000 -0.367
153 Cu 1 11.000 5.684 5.684 -0.000 -0.369
154 Cu 1 11.000 5.685 5.685 0.000 -0.369
155 O 2 6.000 2.632 2.632 0.000 0.736
156 O 2 6.000 2.632 2.632 -0.000 0.736
157 Cu 1 11.000 5.685 5.685 0.000 -0.369
158 Cu 1 11.000 5.684 5.684 -0.000 -0.368
159 Cu 1 11.000 5.684 5.684 -0.000 -0.368
160 Cu 1 11.000 5.684 5.684 0.000 -0.368
161 O 2 6.000 2.632 2.632 0.000 0.736
162 O 2 6.000 2.632 2.632 0.000 0.736
163 Cu 1 11.000 5.684 5.684 0.000 -0.369
164 Cu 1 11.000 5.684 5.684 0.000 -0.368
165 Cu 1 11.000 5.684 5.684 -0.000 -0.369
166 Cu 1 11.000 5.684 5.684 0.000 -0.368
167 O 2 6.000 2.632 2.632 0.000 0.737
168 O 2 6.000 2.632 2.632 0.000 0.736
169 Cu 1 11.000 5.685 5.685 0.000 -0.369
170 Cu 1 11.000 5.684 5.684 0.000 -0.369
171 Cu 1 11.000 5.684 5.684 -0.000 -0.368
172 Cu 1 11.000 5.684 5.684 0.000 -0.368
173 O 2 6.000 2.632 2.632 -0.000 0.736
174 O 2 6.000 2.632 2.632 -0.000 0.737
175 Cu 1 11.000 5.684 5.684 0.000 -0.367
176 Cu 1 11.000 5.684 5.684 0.000 -0.369
177 Cu 1 11.000 5.684 5.684 -0.000 -0.368
178 Cu 1 11.000 5.685 5.685 0.000 -0.369
179 O 2 6.000 2.632 2.632 0.000 0.736
180 O 2 6.000 2.632 2.632 0.000 0.736
181 Cu 1 11.000 5.684 5.684 -0.000 -0.369
182 Cu 1 11.000 5.684 5.684 -0.000 -0.369
183 Cu 1 11.000 5.685 5.685 -0.000 -0.369
184 Cu 1 11.000 5.684 5.684 0.000 -0.367
185 O 2 6.000 2.632 2.632 -0.000 0.736
186 O 2 6.000 2.632 2.632 0.000 0.737
187 Cu 1 11.000 5.685 5.685 0.000 -0.370
188 Cu 1 11.000 5.684 5.684 -0.000 -0.368
189 Cu 1 11.000 5.684 5.684 -0.000 -0.368
190 Cu 1 11.000 5.684 5.684 0.000 -0.368
191 O 2 6.000 2.632 2.632 -0.000 0.737
192 O 2 6.000 2.632 2.632 0.000 0.736
193 Cu 1 11.000 5.684 5.684 -0.000 -0.369
194 Cu 1 11.000 5.684 5.684 -0.000 -0.368
195 Cu 1 11.000 5.684 5.684 0.000 -0.368
196 Cu 1 11.000 5.684 5.684 0.000 -0.368
197 O 2 6.000 2.632 2.632 0.000 0.736
198 O 2 6.000 2.632 2.632 -0.000 0.737
199 Cu 1 11.000 5.684 5.684 0.000 -0.368
200 Cu 1 11.000 5.684 5.684 0.000 -0.368
201 Cu 1 11.000 5.684 5.684 -0.000 -0.368
202 Cu 1 11.000 5.684 5.684 0.000 -0.368
203 O 2 6.000 2.632 2.632 0.000 0.736
204 O 2 6.000 2.632 2.632 0.000 0.737
205 Cu 1 11.000 5.684 5.684 0.000 -0.369
206 Cu 1 11.000 5.685 5.685 0.000 -0.369
207 Cu 1 11.000 5.684 5.684 -0.000 -0.368
208 Cu 1 11.000 5.685 5.685 0.000 -0.369
209 O 2 6.000 2.632 2.632 -0.000 0.737
210 O 2 6.000 2.632 2.632 0.000 0.736
211 Cu 1 11.000 5.684 5.684 -0.000 -0.369
212 Cu 1 11.000 5.684 5.684 0.000 -0.368
213 Cu 1 11.000 5.684 5.684 0.000 -0.368
214 Cu 1 11.000 5.684 5.684 -0.000 -0.368
215 O 2 6.000 2.632 2.632 -0.000 0.736
216 O 2 6.000 2.632 2.632 -0.000 0.737
217 Cu 1 11.000 5.684 5.684 0.000 -0.369
218 Cu 1 11.000 5.684 5.684 -0.000 -0.369
219 Cu 1 11.000 5.684 5.684 -0.000 -0.368
220 Cu 1 11.000 5.684 5.684 -0.000 -0.368
221 O 2 6.000 2.632 2.632 0.000 0.737
222 O 2 6.000 2.632 2.632 0.000 0.737
223 Cu 1 11.000 5.685 5.685 0.000 -0.369
224 Cu 1 11.000 5.684 5.684 -0.000 -0.368
225 Cu 1 11.000 5.684 5.684 -0.000 -0.368
226 Cu 1 11.000 5.684 5.684 -0.000 -0.368
227 O 2 6.000 2.632 2.632 0.000 0.737
228 O 2 6.000 2.632 2.632 -0.000 0.737
229 Cu 1 11.000 5.684 5.684 0.000 -0.369
230 Cu 1 11.000 5.685 5.685 0.000 -0.369
231 Cu 1 11.000 5.684 5.684 -0.000 -0.368
232 Cu 1 11.000 5.684 5.684 0.000 -0.368
233 O 2 6.000 2.632 2.632 0.000 0.736
234 O 2 6.000 2.632 2.632 0.000 0.736
235 Cu 1 11.000 5.684 5.684 0.000 -0.368
236 Cu 1 11.000 5.684 5.684 0.000 -0.368
237 Cu 1 11.000 5.684 5.684 -0.000 -0.368
238 Cu 1 11.000 5.684 5.684 0.000 -0.369
239 O 2 6.000 2.632 2.632 0.000 0.737
240 O 2 6.000 2.632 2.632 0.000 0.737
241 Cu 1 11.000 5.684 5.684 0.000 -0.369
242 Cu 1 11.000 5.684 5.684 -0.000 -0.368
243 Cu 1 11.000 5.685 5.685 -0.000 -0.369
244 Cu 1 11.000 5.684 5.684 -0.000 -0.368
245 O 2 6.000 2.632 2.632 0.000 0.736
246 O 2 6.000 2.632 2.632 0.000 0.736
247 Cu 1 11.000 5.684 5.684 0.000 -0.368
248 Cu 1 11.000 5.684 5.684 -0.000 -0.367
249 Cu 1 11.000 5.685 5.685 -0.000 -0.369
250 Cu 1 11.000 5.684 5.684 -0.000 -0.368
251 O 2 6.000 2.632 2.632 0.000 0.736
252 O 2 6.000 2.632 2.632 -0.000 0.736
253 Cu 1 11.000 5.685 5.685 0.000 -0.369
254 Cu 1 11.000 5.684 5.684 -0.000 -0.368
255 Cu 1 11.000 5.684 5.684 -0.000 -0.368
256 Cu 1 11.000 5.684 5.684 0.000 -0.368
257 O 2 6.000 2.632 2.632 0.000 0.736
258 O 2 6.000 2.632 2.632 0.000 0.736
259 Cu 1 11.000 5.685 5.685 0.000 -0.369
260 Cu 1 11.000 5.684 5.684 0.000 -0.369
261 Cu 1 11.000 5.684 5.684 -0.000 -0.368
262 Cu 1 11.000 5.684 5.684 0.000 -0.368
263 O 2 6.000 2.632 2.632 -0.000 0.736
264 O 2 6.000 2.632 2.632 0.000 0.736
265 Cu 1 11.000 5.684 5.684 0.000 -0.369
266 Cu 1 11.000 5.684 5.684 -0.000 -0.368
267 Cu 1 11.000 5.685 5.685 -0.000 -0.369
268 Cu 1 11.000 5.684 5.684 0.000 -0.368
269 O 2 6.000 2.632 2.632 0.000 0.736
270 O 2 6.000 2.632 2.632 -0.000 0.736
271 Cu 1 11.000 5.684 5.684 0.000 -0.368
272 Cu 1 11.000 5.684 5.684 -0.000 -0.367
273 Cu 1 11.000 5.685 5.685 -0.000 -0.370
274 Cu 1 11.000 5.685 5.684 0.000 -0.369
275 O 2 6.000 2.632 2.632 0.000 0.737
276 O 2 6.000 2.632 2.632 -0.000 0.736
277 Cu 1 11.000 5.684 5.684 -0.000 -0.369
278 Cu 1 11.000 5.685 5.685 -0.000 -0.369
279 Cu 1 11.000 5.684 5.684 -0.000 -0.369
280 Cu 1 11.000 5.684 5.684 0.000 -0.369
281 O 2 6.000 2.632 2.632 -0.000 0.737
282 O 2 6.000 2.632 2.632 -0.000 0.736
283 Cu 1 11.000 5.685 5.685 0.000 -0.369
284 Cu 1 11.000 5.684 5.684 -0.000 -0.369
285 Cu 1 11.000 5.684 5.684 -0.000 -0.368
286 Cu 1 11.000 5.684 5.684 0.000 -0.368
287 O 2 6.000 2.632 2.632 -0.000 0.736
288 O 2 6.000 2.632 2.632 -0.000 0.736
289 Cu 1 11.000 5.684 5.684 -0.000 -0.368
290 Cu 1 11.000 5.684 5.684 -0.000 -0.368
291 Cu 1 11.000 5.685 5.685 0.000 -0.369
292 Cu 1 11.000 5.684 5.684 -0.000 -0.368
293 O 2 6.000 2.632 2.632 -0.000 0.737
294 O 2 6.000 2.632 2.632 -0.000 0.737
295 Cu 1 11.000 5.684 5.684 -0.000 -0.368
296 Cu 1 11.000 5.684 5.684 0.000 -0.368
297 Cu 1 11.000 5.684 5.684 0.000 -0.369
298 Cu 1 11.000 5.684 5.684 0.000 -0.368
299 O 2 6.000 2.632 2.632 0.000 0.737
300 O 2 6.000 2.632 2.632 0.000 0.737
301 Cu 1 11.000 5.684 5.684 -0.000 -0.368
302 Cu 1 11.000 5.685 5.685 -0.000 -0.369
303 Cu 1 11.000 5.684 5.684 -0.000 -0.368
304 Cu 1 11.000 5.684 5.684 -0.000 -0.368
305 O 2 6.000 2.632 2.632 0.000 0.737
306 O 2 6.000 2.632 2.632 -0.000 0.736
307 Cu 1 11.000 5.684 5.684 0.000 -0.368
308 Cu 1 11.000 5.684 5.684 0.000 -0.368
309 Cu 1 11.000 5.684 5.684 0.000 -0.368
310 Cu 1 11.000 5.684 5.684 0.000 -0.367
311 O 2 6.000 2.632 2.632 0.000 0.737
312 O 2 6.000 2.632 2.632 -0.000 0.737
313 Cu 1 11.000 5.684 5.684 -0.000 -0.368
314 Cu 1 11.000 5.684 5.684 -0.000 -0.368
315 Cu 1 11.000 5.684 5.684 0.000 -0.368
316 Cu 1 11.000 5.684 5.684 -0.000 -0.368
317 O 2 6.000 2.632 2.632 -0.000 0.737
318 O 2 6.000 2.632 2.632 -0.000 0.737
319 Cu 1 11.000 5.684 5.684 0.000 -0.368
320 Cu 1 11.000 5.684 5.684 0.000 -0.368
321 Cu 1 11.000 5.684 5.684 -0.000 -0.368
322 Cu 1 11.000 5.684 5.684 -0.000 -0.368
323 O 2 6.000 2.632 2.632 -0.000 0.737
324 O 2 6.000 2.632 2.632 0.000 0.737
325 Cu 1 11.000 5.684 5.684 0.000 -0.368
326 Cu 1 11.000 5.685 5.685 0.000 -0.369
327 Cu 1 11.000 5.684 5.684 0.000 -0.368
328 Cu 1 11.000 5.684 5.684 -0.000 -0.368
329 O 2 6.000 2.632 2.632 0.000 0.737
330 O 2 6.000 2.632 2.632 0.000 0.736
331 Cu 1 11.000 5.684 5.684 -0.000 -0.368
332 Cu 1 11.000 5.684 5.684 0.000 -0.368
333 Cu 1 11.000 5.684 5.684 0.000 -0.368
334 Cu 1 11.000 5.684 5.684 -0.000 -0.368
335 O 2 6.000 2.632 2.632 -0.000 0.736
336 O 2 6.000 2.632 2.632 0.000 0.737
337 Cu 1 11.000 5.684 5.684 0.000 -0.369
338 Cu 1 11.000 5.684 5.684 -0.000 -0.369
339 Cu 1 11.000 5.684 5.684 -0.000 -0.368
340 Cu 1 11.000 5.684 5.684 -0.000 -0.369
341 O 2 6.000 2.632 2.632 -0.000 0.736
342 O 2 6.000 2.632 2.632 0.000 0.736
343 Cu 1 11.000 5.684 5.684 0.000 -0.368
344 Cu 1 11.000 5.684 5.684 -0.000 -0.369
345 Cu 1 11.000 5.684 5.684 -0.000 -0.368
346 Cu 1 11.000 5.684 5.684 -0.000 -0.369
347 O 2 6.000 2.632 2.632 -0.000 0.737
348 O 2 6.000 2.632 2.632 0.000 0.737
349 Cu 1 11.000 5.684 5.684 0.000 -0.368
350 Cu 1 11.000 5.684 5.684 0.000 -0.369
351 Cu 1 11.000 5.684 5.684 -0.000 -0.368
352 Cu 1 11.000 5.684 5.684 0.000 -0.368
353 O 2 6.000 2.632 2.632 -0.000 0.736
354 O 2 6.000 2.632 2.632 0.000 0.737
355 Cu 1 11.000 5.684 5.684 0.000 -0.369
356 Cu 1 11.000 5.684 5.684 0.000 -0.369
357 Cu 1 11.000 5.684 5.684 -0.000 -0.368
358 Cu 1 11.000 5.684 5.684 -0.000 -0.367
359 O 2 6.000 2.632 2.632 -0.000 0.736
360 O 2 6.000 2.632 2.632 0.000 0.737
361 Cu 1 11.000 5.684 5.684 0.000 -0.368
362 Cu 1 11.000 5.684 5.684 -0.000 -0.368
363 Cu 1 11.000 5.684 5.684 0.000 -0.369
364 Cu 1 11.000 5.684 5.684 -0.000 -0.368
365 O 2 6.000 2.632 2.632 -0.000 0.737
366 O 2 6.000 2.632 2.632 0.000 0.737
367 Cu 1 11.000 5.684 5.684 -0.000 -0.368
368 Cu 1 11.000 5.684 5.684 0.000 -0.368
369 Cu 1 11.000 5.685 5.685 0.000 -0.370
370 Cu 1 11.000 5.684 5.684 -0.000 -0.368
371 O 2 6.000 2.632 2.632 -0.000 0.736
372 O 2 6.000 2.632 2.632 0.000 0.737
373 Cu 1 11.000 5.684 5.684 -0.000 -0.369
374 Cu 1 11.000 5.684 5.684 0.000 -0.368
375 Cu 1 11.000 5.684 5.684 -0.000 -0.368
376 Cu 1 11.000 5.684 5.684 0.000 -0.368
377 O 2 6.000 2.632 2.632 0.000 0.736
378 O 2 6.000 2.632 2.632 -0.000 0.737
379 Cu 1 11.000 5.684 5.684 -0.000 -0.368
380 Cu 1 11.000 5.684 5.684 -0.000 -0.368
381 Cu 1 11.000 5.684 5.684 0.000 -0.367
382 Cu 1 11.000 5.684 5.684 0.000 -0.368
383 O 2 6.000 2.632 2.632 0.000 0.737
384 O 2 6.000 2.632 2.632 0.000 0.737
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.726
2 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.726
3 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.726
4 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.726
7 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.726
8 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.726
9 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.726
10 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.726
13 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.726
14 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.726
15 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.726
16 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.726
19 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.726
20 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.726
21 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.726
22 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.726
26 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.726
27 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.726
28 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.726
31 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.726
32 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.726
33 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.726
34 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.726
37 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.726
38 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.726
39 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.726
40 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.726
43 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.726
44 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.726
45 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.726
46 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.726
49 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.726
50 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.726
51 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.726
52 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.726
55 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.726
56 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.726
58 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.726
61 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.726
62 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.726
63 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.726
67 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.726
68 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.726
69 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.726
70 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.726
73 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.726
75 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.726
76 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.726
79 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.726
80 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.726
81 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.726
82 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.726
85 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.726
86 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.726
87 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.726
88 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.726
91 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.726
92 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.726
93 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.726
94 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.726
97 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.726
98 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.726
99 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.726
100 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.726
103 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.726
104 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.726
105 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.726
106 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.726
109 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.726
110 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.726
111 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.726
112 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.726
115 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.726
117 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.726
122 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.726
123 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.726
127 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.726
129 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.725
130 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.726
133 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.726
134 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.726
135 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.726
136 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.726
139 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.726
140 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.726
141 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.726
142 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.726
145 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.726
146 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.726
147 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.726
148 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.726
151 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.726
152 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.726
153 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.726
157 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.726
158 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.726
159 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.726
160 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.726
164 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.726
165 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.726
166 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.726
169 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.726
170 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.726
171 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.726
176 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.726
177 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.726
178 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.726
181 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.726
182 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.725
183 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.725
187 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.726
188 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.726
190 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.726
193 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.726
194 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.726
200 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.726
201 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.726
202 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.726
205 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.726
206 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.726
207 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.726
208 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.726
211 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.726
212 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.726
213 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.726
214 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.726
217 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.726
218 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.726
219 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.726
220 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.726
223 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.726
224 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.726
225 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.726
226 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.726
229 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.726
230 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.726
231 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.726
232 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.726
235 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.726
236 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.726
237 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.726
238 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.726
241 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.726
242 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.726
243 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.726
244 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.726
247 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.726
248 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.726
250 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.726
253 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.726
254 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.726
255 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.726
256 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.726
259 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.726
260 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.726
261 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.726
262 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.726
265 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.726
266 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.726
267 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.726
268 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.726
271 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.726
272 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.726
274 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.726
277 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.726
279 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.726
280 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.726
283 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.726
285 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.726
286 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.726
289 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.726
290 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.726
291 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.726
292 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.726
295 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.726
296 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.726
297 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.726
298 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.726
301 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.726
302 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.726
303 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.726
304 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.726
307 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.726
308 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.726
309 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.726
310 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.726
313 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.726
314 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.726
315 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.726
316 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.726
319 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.726
320 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.726
321 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.726
322 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.726
325 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.726
326 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.726
327 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.726
328 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.726
331 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.726
332 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.726
333 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.726
334 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.726
337 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.726
338 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.726
339 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.726
340 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.726
343 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.726
344 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.726
345 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.726
346 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.726
349 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.726
351 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.726
352 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.726
355 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.726
356 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.726
357 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.726
358 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.726
361 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.726
362 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.726
363 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.726
364 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.726
367 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.726
368 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.726
370 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.726
373 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.726
375 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.726
376 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.726
379 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.726
381 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.726
382 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.726
2 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.726
3 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.726
4 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.726
7 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.726
8 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.726
9 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.726
10 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.726
13 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.726
14 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.726
15 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.726
16 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.726
19 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.726
20 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.726
21 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.726
22 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.726
26 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.726
27 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.726
28 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.726
31 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.726
32 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.726
33 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.726
34 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.726
37 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.726
38 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.726
39 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.726
40 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.726
43 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.726
44 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.726
45 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.726
46 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.726
49 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.726
50 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.726
51 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.726
52 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.726
55 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.726
56 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.726
58 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.726
61 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.726
62 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.726
63 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.726
67 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.726
68 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.726
69 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.726
70 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.726
73 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.726
75 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.726
76 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.726
79 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.726
80 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.726
81 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.726
82 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.726
85 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.726
86 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.726
87 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.726
88 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.726
91 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.726
92 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.726
93 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.726
94 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.726
97 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.726
98 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.726
99 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.726
100 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.726
103 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.726
104 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.726
105 2 0.011 0.012 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.726
106 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.726
109 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.726
110 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.726
111 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.726
112 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.726
115 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.726
117 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.726
122 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.726
123 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.726
127 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.726
129 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.725
130 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.726
133 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.726
134 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.726
135 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.726
136 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.726
139 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.726
140 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.726
141 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.726
142 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.726
145 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.726
146 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.726
147 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.726
148 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.726
151 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.726
152 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.726
153 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.726
157 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.726
158 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.726
159 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.726
160 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.726
164 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.726
165 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.726
166 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.726
169 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.726
170 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.726
171 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.726
176 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.726
177 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.726
178 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.726
181 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.726
182 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.725
183 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.725
187 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.726
188 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.726
190 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.726
193 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.726
194 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.726
200 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.726
201 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.726
202 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.726
205 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.726
206 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.726
207 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.726
208 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.726
211 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.726
212 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.726
213 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.726
214 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.726
217 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.726
218 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.726
219 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.726
220 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.726
223 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.726
224 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.726
225 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.726
226 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.726
229 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.726
230 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.726
231 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.726
232 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.726
235 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.726
236 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.726
237 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.726
238 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.726
241 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.726
242 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.726
243 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.726
244 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.726
247 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.726
248 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.726
250 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.726
253 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.726
254 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.726
255 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.726
256 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.726
259 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.726
260 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.726
261 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.726
262 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.726
265 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.726
266 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.726
267 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.726
268 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.726
271 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.726
272 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.726
274 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.726
277 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.726
279 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.726
280 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.726
283 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.726
285 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.726
286 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.726
289 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.726
290 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.726
291 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.726
292 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.726
295 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.726
296 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.726
297 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.726
298 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.726
301 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.726
302 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.726
303 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.726
304 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.726
307 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.726
308 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.726
309 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.726
310 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.726
313 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.726
314 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.726
315 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.726
316 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.726
319 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.726
320 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.726
321 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.726
322 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.726
325 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.726
326 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.726
327 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.726
328 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.726
331 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.726
332 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.726
333 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.726
334 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.726
337 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.726
338 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.726
339 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.726
340 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.726
343 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.726
344 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.726
345 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.726
346 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.726
349 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.726
351 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.726
352 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.726
355 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.726
356 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.726
357 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.726
358 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.726
361 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.726
362 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.726
363 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.726
364 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.726
367 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.726
368 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.726
370 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.726
373 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.726
375 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.726
376 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.726
379 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.726
381 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.726
382 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14341.167944924281983
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -14341.1679449243
Internal Pressure [bar] = -26014.6066029116
Real energy change = 0.1517586418
Predicted change in energy = -0.0249489301
Scaling factor = 0.0000000000
Step size = 0.1283376879
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 510.997
Convergence check :
Max. step size = 0.1283376879
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0065642737
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0917220869
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0046835135
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -26114.6066029116
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.56538
CELL| Volume [angstrom^3]: 4836.043
CELL| Vector a [angstrom]: 16.911 0.000 0.000 |a| = 16.911
CELL| Vector b [angstrom]: -0.000 16.911 0.000 |b| = 16.911
CELL| Vector c [angstrom]: 0.000 0.000 16.910 |c| = 16.910
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32635.2332
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 10
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32635.2332
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 11
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32635.2332
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 12
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32635.2332
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 63.6 0.00005722 -14340.8524452681 -1.43E+04
2 OT DIIS 0.15E+00 16.7 0.00003735 -14340.8266897679 2.58E-02
3 OT DIIS 0.15E+00 14.9 0.00003086 -14340.7995152473 2.72E-02
4 OT DIIS 0.15E+00 16.2 0.00001943 -14340.7411592043 5.84E-02
5 OT DIIS 0.15E+00 14.6 0.00001433 -14340.7395477490 1.61E-03
6 OT DIIS 0.15E+00 16.8 0.00001006 -14340.7663649111 -2.68E-02
7 OT DIIS 0.15E+00 14.2 0.00000815 -14340.7779771278 -1.16E-02
8 OT DIIS 0.15E+00 16.4 0.00000583 -14340.7774077272 5.69E-04
9 OT DIIS 0.15E+00 14.7 0.00000474 -14340.7746265797 2.78E-03
10 OT DIIS 0.15E+00 16.0 0.00000348 -14340.7713675236 3.26E-03
11 OT DIIS 0.15E+00 14.1 0.00000259 -14340.7717299693 -3.62E-04
12 OT DIIS 0.15E+00 16.2 0.00000195 -14340.7744200989 -2.69E-03
13 OT DIIS 0.15E+00 14.3 0.00000161 -14340.7745569164 -1.37E-04
14 OT DIIS 0.15E+00 17.0 0.00000130 -14340.7732824177 1.27E-03
15 OT DIIS 0.15E+00 15.6 0.00000102 -14340.7723816066 9.01E-04
16 OT DIIS 0.15E+00 17.1 0.00000080 -14340.7732045914 -8.23E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -3583.9995319295 0.0004680705
Core density on regular grids: 3583.9999696049 -0.0000303951
Total charge density on r-space grids: 0.0004376755
Total charge density g-space grids: 0.0004376755
Overlap energy of the core charge distribution: 0.00003019459743
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7153.80550351374131
Hartree energy: 2737.11501275679393
Exchange-correlation energy: -2446.09970359423824
Dispersion energy: -3.52085036681453
DFT+U energy: 20.39125238933772
Total energy: -14340.77320459136354
Integrated absolute spin density : 0.0014663651
Ideal and single determinant S**2 : 0.000000 -0.000002
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.380785 5.380784 0.238431 0.000002
2 Cu 1 5.380815 5.380817 0.238368 -0.000002
3 Cu 1 5.380969 5.380972 0.238059 -0.000003
4 Cu 1 5.380999 5.380994 0.238007 0.000005
5 O 2 3.238201 3.238201 -0.476402 -0.000000
6 O 2 3.238241 3.238241 -0.476482 -0.000001
7 Cu 1 5.380857 5.380854 0.238289 0.000003
8 Cu 1 5.380954 5.380958 0.238088 -0.000005
9 Cu 1 5.380918 5.380920 0.238163 -0.000002
10 Cu 1 5.380860 5.380857 0.238284 0.000003
11 O 2 3.238197 3.238196 -0.476393 0.000000
12 O 2 3.238189 3.238189 -0.476378 0.000000
13 Cu 1 5.380877 5.380873 0.238250 0.000005
14 Cu 1 5.380961 5.380967 0.238072 -0.000006
15 Cu 1 5.380850 5.380850 0.238300 -0.000001
16 Cu 1 5.380954 5.380951 0.238095 0.000003
17 O 2 3.238177 3.238178 -0.476355 -0.000000
18 O 2 3.238192 3.238192 -0.476384 -0.000000
19 Cu 1 5.380843 5.380839 0.238318 0.000004
20 Cu 1 5.380922 5.380927 0.238151 -0.000004
21 Cu 1 5.380959 5.380962 0.238079 -0.000003
22 Cu 1 5.381015 5.381011 0.237975 0.000004
23 O 2 3.238194 3.238195 -0.476389 -0.000000
24 O 2 3.238207 3.238207 -0.476414 -0.000000
25 Cu 1 5.380744 5.380747 0.238509 -0.000003
26 Cu 1 5.380963 5.380965 0.238071 -0.000002
27 Cu 1 5.381040 5.381039 0.237921 0.000001
28 Cu 1 5.380845 5.380840 0.238315 0.000005
29 O 2 3.238204 3.238204 -0.476409 -0.000000
30 O 2 3.238202 3.238202 -0.476404 0.000000
31 Cu 1 5.380891 5.380893 0.238216 -0.000001
32 Cu 1 5.380932 5.380936 0.238132 -0.000004
33 Cu 1 5.380947 5.380944 0.238109 0.000002
34 Cu 1 5.380945 5.380942 0.238113 0.000003
35 O 2 3.238200 3.238200 -0.476400 0.000000
36 O 2 3.238160 3.238160 -0.476319 -0.000000
37 Cu 1 5.380818 5.380817 0.238365 0.000000
38 Cu 1 5.381042 5.381048 0.237910 -0.000007
39 Cu 1 5.380947 5.380943 0.238110 0.000004
40 Cu 1 5.380883 5.380881 0.238236 0.000002
41 O 2 3.238183 3.238183 -0.476366 -0.000000
42 O 2 3.238165 3.238165 -0.476330 0.000000
43 Cu 1 5.380703 5.380705 0.238591 -0.000002
44 Cu 1 5.381135 5.381139 0.237726 -0.000004
45 Cu 1 5.381058 5.381056 0.237885 0.000002
46 Cu 1 5.380859 5.380856 0.238285 0.000004
47 O 2 3.238211 3.238211 -0.476423 0.000000
48 O 2 3.238197 3.238197 -0.476394 0.000000
49 Cu 1 5.380846 5.380853 0.238301 -0.000007
50 Cu 1 5.380745 5.380746 0.238510 -0.000001
51 Cu 1 5.380980 5.380976 0.238043 0.000004
52 Cu 1 5.380946 5.380943 0.238112 0.000003
53 O 2 3.238181 3.238181 -0.476362 -0.000000
54 O 2 3.238198 3.238197 -0.476395 0.000000
55 Cu 1 5.380901 5.380905 0.238194 -0.000004
56 Cu 1 5.380875 5.380876 0.238249 -0.000002
57 Cu 1 5.380904 5.380900 0.238196 0.000004
58 Cu 1 5.381010 5.381009 0.237981 0.000001
59 O 2 3.238194 3.238194 -0.476387 -0.000000
60 O 2 3.238169 3.238169 -0.476338 0.000000
61 Cu 1 5.380920 5.380921 0.238159 -0.000001
62 Cu 1 5.381001 5.381004 0.237995 -0.000004
63 Cu 1 5.380913 5.380907 0.238180 0.000006
64 Cu 1 5.380966 5.380968 0.238066 -0.000001
65 O 2 3.238171 3.238171 -0.476342 -0.000000
66 O 2 3.238140 3.238140 -0.476281 -0.000000
67 Cu 1 5.380825 5.380830 0.238345 -0.000005
68 Cu 1 5.380907 5.380910 0.238183 -0.000003
69 Cu 1 5.380942 5.380936 0.238122 0.000006
70 Cu 1 5.380934 5.380932 0.238135 0.000002
71 O 2 3.238186 3.238186 -0.476372 0.000000
72 O 2 3.238180 3.238180 -0.476360 -0.000000
73 Cu 1 5.380936 5.380939 0.238125 -0.000002
74 Cu 1 5.380732 5.380734 0.238534 -0.000001
75 Cu 1 5.380966 5.380965 0.238069 0.000000
76 Cu 1 5.380994 5.380991 0.238015 0.000003
77 O 2 3.238199 3.238199 -0.476398 -0.000000
78 O 2 3.238190 3.238190 -0.476380 0.000000
79 Cu 1 5.380898 5.380898 0.238204 0.000000
80 Cu 1 5.380840 5.380842 0.238318 -0.000003
81 Cu 1 5.380873 5.380872 0.238254 0.000001
82 Cu 1 5.381063 5.381061 0.237876 0.000002
83 O 2 3.238199 3.238199 -0.476398 0.000000
84 O 2 3.238165 3.238165 -0.476330 -0.000000
85 Cu 1 5.380912 5.380910 0.238178 0.000003
86 Cu 1 5.380895 5.380899 0.238206 -0.000004
87 Cu 1 5.380816 5.380814 0.238370 0.000002
88 Cu 1 5.381014 5.381015 0.237971 -0.000001
89 O 2 3.238169 3.238169 -0.476339 -0.000000
90 O 2 3.238169 3.238169 -0.476338 -0.000000
91 Cu 1 5.380947 5.380946 0.238107 0.000001
92 Cu 1 5.380877 5.380879 0.238244 -0.000002
93 Cu 1 5.380922 5.380920 0.238158 0.000002
94 Cu 1 5.380973 5.380973 0.238053 0.000000
95 O 2 3.238168 3.238168 -0.476335 -0.000000
96 O 2 3.238154 3.238154 -0.476308 -0.000000
97 Cu 1 5.380814 5.380813 0.238373 0.000000
98 Cu 1 5.380914 5.380916 0.238170 -0.000001
99 Cu 1 5.380976 5.380975 0.238049 0.000000
100 Cu 1 5.380867 5.380866 0.238267 0.000001
101 O 2 3.238187 3.238187 -0.476374 0.000000
102 O 2 3.238195 3.238195 -0.476389 -0.000000
103 Cu 1 5.380826 5.380824 0.238350 0.000001
104 Cu 1 5.380964 5.380967 0.238069 -0.000002
105 Cu 1 5.380961 5.380960 0.238079 0.000001
106 Cu 1 5.380949 5.380949 0.238103 0.000000
107 O 2 3.238150 3.238150 -0.476299 0.000000
108 O 2 3.238140 3.238140 -0.476280 0.000000
109 Cu 1 5.380864 5.380862 0.238274 0.000003
110 Cu 1 5.380944 5.380949 0.238108 -0.000005
111 Cu 1 5.380856 5.380853 0.238292 0.000003
112 Cu 1 5.380993 5.380993 0.238014 -0.000001
113 O 2 3.238153 3.238153 -0.476306 -0.000000
114 O 2 3.238189 3.238189 -0.476377 0.000000
115 Cu 1 5.380837 5.380836 0.238328 0.000001
116 Cu 1 5.380913 5.380916 0.238171 -0.000002
117 Cu 1 5.380969 5.380967 0.238065 0.000002
118 Cu 1 5.380938 5.380938 0.238124 0.000000
119 O 2 3.238199 3.238199 -0.476399 0.000000
120 O 2 3.238197 3.238197 -0.476394 0.000000
121 Cu 1 5.380795 5.380799 0.238407 -0.000004
122 Cu 1 5.380901 5.380902 0.238197 -0.000002
123 Cu 1 5.380932 5.380928 0.238140 0.000003
124 Cu 1 5.380963 5.380961 0.238077 0.000002
125 O 2 3.238199 3.238199 -0.476398 -0.000000
126 O 2 3.238177 3.238177 -0.476354 -0.000000
127 Cu 1 5.380880 5.380882 0.238238 -0.000002
128 Cu 1 5.380885 5.380887 0.238228 -0.000003
129 Cu 1 5.380942 5.380937 0.238122 0.000005
130 Cu 1 5.381030 5.381030 0.237940 0.000001
131 O 2 3.238163 3.238163 -0.476326 0.000000
132 O 2 3.238144 3.238145 -0.476289 -0.000000
133 Cu 1 5.380859 5.380861 0.238280 -0.000002
134 Cu 1 5.380989 5.380993 0.238019 -0.000004
135 Cu 1 5.380930 5.380923 0.238146 0.000007
136 Cu 1 5.380786 5.380787 0.238427 -0.000001
137 O 2 3.238144 3.238144 -0.476288 -0.000000
138 O 2 3.238169 3.238168 -0.476337 0.000000
139 Cu 1 5.380738 5.380741 0.238522 -0.000003
140 Cu 1 5.380953 5.380957 0.238090 -0.000004
141 Cu 1 5.381047 5.381041 0.237912 0.000006
142 Cu 1 5.380945 5.380944 0.238111 0.000001
143 O 2 3.238223 3.238223 -0.476446 -0.000000
144 O 2 3.238181 3.238181 -0.476361 -0.000000
145 Cu 1 5.380790 5.380797 0.238413 -0.000007
146 Cu 1 5.380917 5.380917 0.238166 0.000000
147 Cu 1 5.380932 5.380927 0.238141 0.000005
148 Cu 1 5.381002 5.381001 0.237997 0.000001
149 O 2 3.238185 3.238186 -0.476371 -0.000001
150 O 2 3.238159 3.238159 -0.476317 0.000000
151 Cu 1 5.380810 5.380814 0.238375 -0.000004
152 Cu 1 5.380850 5.380850 0.238300 -0.000000
153 Cu 1 5.381022 5.381015 0.237963 0.000007
154 Cu 1 5.381014 5.381015 0.237971 -0.000001
155 O 2 3.238163 3.238164 -0.476327 -0.000000
156 O 2 3.238168 3.238168 -0.476336 -0.000000
157 Cu 1 5.380944 5.380948 0.238108 -0.000003
158 Cu 1 5.380928 5.380930 0.238142 -0.000002
159 Cu 1 5.380952 5.380943 0.238105 0.000008
160 Cu 1 5.380751 5.380754 0.238496 -0.000003
161 O 2 3.238169 3.238169 -0.476338 -0.000000
162 O 2 3.238181 3.238182 -0.476363 -0.000000
163 Cu 1 5.380788 5.380794 0.238418 -0.000006
164 Cu 1 5.380826 5.380828 0.238346 -0.000002
165 Cu 1 5.381040 5.381031 0.237929 0.000009
166 Cu 1 5.380868 5.380869 0.238264 -0.000001
167 O 2 3.238187 3.238188 -0.476376 -0.000001
168 O 2 3.238185 3.238185 -0.476370 -0.000000
169 Cu 1 5.380942 5.380945 0.238113 -0.000003
170 Cu 1 5.380928 5.380927 0.238145 0.000000
171 Cu 1 5.380869 5.380866 0.238264 0.000003
172 Cu 1 5.380942 5.380943 0.238115 -0.000001
173 O 2 3.238157 3.238157 -0.476314 -0.000000
174 O 2 3.238151 3.238150 -0.476301 0.000000
175 Cu 1 5.380776 5.380778 0.238445 -0.000002
176 Cu 1 5.380939 5.380939 0.238122 -0.000000
177 Cu 1 5.380955 5.380952 0.238093 0.000004
178 Cu 1 5.381022 5.381024 0.237954 -0.000002
179 O 2 3.238157 3.238157 -0.476315 -0.000000
180 O 2 3.238150 3.238150 -0.476300 -0.000000
181 Cu 1 5.380954 5.380953 0.238093 0.000001
182 Cu 1 5.380951 5.380952 0.238098 -0.000001
183 Cu 1 5.380987 5.380981 0.238032 0.000005
184 Cu 1 5.380768 5.380772 0.238461 -0.000004
185 O 2 3.238178 3.238177 -0.476355 0.000000
186 O 2 3.238156 3.238156 -0.476311 -0.000000
187 Cu 1 5.380993 5.380994 0.238013 -0.000002
188 Cu 1 5.380879 5.380879 0.238242 -0.000000
189 Cu 1 5.380895 5.380891 0.238214 0.000004
190 Cu 1 5.380832 5.380834 0.238334 -0.000002
191 O 2 3.238149 3.238149 -0.476297 0.000000
192 O 2 3.238160 3.238160 -0.476320 -0.000000
193 Cu 1 5.380910 5.380910 0.238180 -0.000001
194 Cu 1 5.380850 5.380849 0.238301 0.000000
195 Cu 1 5.380953 5.380953 0.238095 0.000000
196 Cu 1 5.381008 5.381008 0.237983 0.000000
197 O 2 3.238136 3.238137 -0.476273 -0.000000
198 O 2 3.238166 3.238166 -0.476333 0.000000
199 Cu 1 5.380875 5.380875 0.238250 -0.000000
200 Cu 1 5.380823 5.380824 0.238353 -0.000001
201 Cu 1 5.380905 5.380903 0.238192 0.000002
202 Cu 1 5.380948 5.380948 0.238103 -0.000000
203 O 2 3.238148 3.238148 -0.476297 -0.000000
204 O 2 3.238178 3.238178 -0.476355 0.000000
205 Cu 1 5.380901 5.380900 0.238199 0.000001
206 Cu 1 5.380986 5.380989 0.238025 -0.000002
207 Cu 1 5.380878 5.380874 0.238248 0.000004
208 Cu 1 5.380993 5.380994 0.238013 -0.000001
209 O 2 3.238205 3.238205 -0.476410 0.000000
210 O 2 3.238145 3.238146 -0.476291 -0.000000
211 Cu 1 5.380890 5.380890 0.238220 0.000000
212 Cu 1 5.380916 5.380917 0.238167 -0.000002
213 Cu 1 5.380957 5.380956 0.238087 0.000002
214 Cu 1 5.380846 5.380847 0.238306 -0.000001
215 O 2 3.238157 3.238157 -0.476314 0.000000
216 O 2 3.238183 3.238183 -0.476367 0.000000
217 Cu 1 5.380899 5.380903 0.238199 -0.000004
218 Cu 1 5.380955 5.380956 0.238090 -0.000001
219 Cu 1 5.380980 5.380977 0.238043 0.000004
220 Cu 1 5.380834 5.380833 0.238333 0.000002
221 O 2 3.238175 3.238175 -0.476350 -0.000000
222 O 2 3.238167 3.238167 -0.476333 -0.000000
223 Cu 1 5.380940 5.380943 0.238118 -0.000003
224 Cu 1 5.380885 5.380887 0.238227 -0.000002
225 Cu 1 5.381005 5.380999 0.237996 0.000006
226 Cu 1 5.380783 5.380783 0.238434 0.000000
227 O 2 3.238163 3.238163 -0.476325 -0.000000
228 O 2 3.238173 3.238173 -0.476346 -0.000000
229 Cu 1 5.380829 5.380832 0.238338 -0.000003
230 Cu 1 5.380926 5.380930 0.238144 -0.000004
231 Cu 1 5.380926 5.380918 0.238156 0.000007
232 Cu 1 5.380867 5.380867 0.238266 -0.000001
233 O 2 3.238160 3.238160 -0.476319 -0.000000
234 O 2 3.238172 3.238172 -0.476344 -0.000001
235 Cu 1 5.380830 5.380834 0.238336 -0.000004
236 Cu 1 5.380837 5.380840 0.238323 -0.000003
237 Cu 1 5.380988 5.380982 0.238030 0.000006
238 Cu 1 5.380908 5.380907 0.238185 0.000001
239 O 2 3.238168 3.238168 -0.476335 -0.000000
240 O 2 3.238198 3.238198 -0.476396 -0.000000
241 Cu 1 5.380781 5.380789 0.238430 -0.000007
242 Cu 1 5.380808 5.380808 0.238384 0.000000
243 Cu 1 5.381065 5.381059 0.237877 0.000006
244 Cu 1 5.380867 5.380866 0.238267 0.000000
245 O 2 3.238160 3.238160 -0.476321 -0.000000
246 O 2 3.238184 3.238184 -0.476368 -0.000000
247 Cu 1 5.380783 5.380788 0.238429 -0.000005
248 Cu 1 5.380822 5.380822 0.238355 -0.000000
249 Cu 1 5.381084 5.381076 0.237840 0.000007
250 Cu 1 5.380857 5.380858 0.238286 -0.000001
251 O 2 3.238149 3.238149 -0.476298 -0.000000
252 O 2 3.238193 3.238193 -0.476385 0.000000
253 Cu 1 5.380939 5.380943 0.238119 -0.000004
254 Cu 1 5.380863 5.380864 0.238273 -0.000001
255 Cu 1 5.380960 5.380951 0.238089 0.000009
256 Cu 1 5.380744 5.380747 0.238509 -0.000003
257 O 2 3.238184 3.238184 -0.476368 -0.000000
258 O 2 3.238197 3.238197 -0.476395 -0.000000
259 Cu 1 5.380886 5.380892 0.238223 -0.000006
260 Cu 1 5.380859 5.380860 0.238280 -0.000001
261 Cu 1 5.380957 5.380949 0.238094 0.000008
262 Cu 1 5.380861 5.380863 0.238276 -0.000002
263 O 2 3.238141 3.238141 -0.476282 -0.000000
264 O 2 3.238169 3.238170 -0.476339 -0.000000
265 Cu 1 5.380935 5.380939 0.238126 -0.000004
266 Cu 1 5.380853 5.380852 0.238296 0.000001
267 Cu 1 5.381023 5.381020 0.237957 0.000003
268 Cu 1 5.380976 5.380976 0.238048 -0.000001
269 O 2 3.238136 3.238136 -0.476272 -0.000000
270 O 2 3.238138 3.238138 -0.476276 0.000000
271 Cu 1 5.380874 5.380876 0.238250 -0.000002
272 Cu 1 5.380809 5.380807 0.238384 0.000001
273 Cu 1 5.381010 5.381007 0.237983 0.000004
274 Cu 1 5.381011 5.381012 0.237977 -0.000001
275 O 2 3.238187 3.238187 -0.476374 -0.000000
276 O 2 3.238155 3.238156 -0.476311 -0.000000
277 Cu 1 5.380975 5.380976 0.238049 -0.000001
278 Cu 1 5.381057 5.381057 0.237885 -0.000000
279 Cu 1 5.380943 5.380938 0.238119 0.000005
280 Cu 1 5.380860 5.380863 0.238277 -0.000004
281 O 2 3.238195 3.238194 -0.476389 0.000000
282 O 2 3.238125 3.238125 -0.476249 0.000000
283 Cu 1 5.380974 5.380977 0.238049 -0.000002
284 Cu 1 5.380943 5.380942 0.238115 0.000001
285 Cu 1 5.380947 5.380942 0.238110 0.000005
286 Cu 1 5.380846 5.380849 0.238305 -0.000003
287 O 2 3.238146 3.238146 -0.476291 -0.000000
288 O 2 3.238141 3.238141 -0.476281 -0.000000
289 Cu 1 5.380809 5.380808 0.238383 0.000001
290 Cu 1 5.380843 5.380844 0.238313 -0.000001
291 Cu 1 5.381114 5.381117 0.237770 -0.000003
292 Cu 1 5.380989 5.380985 0.238026 0.000004
293 O 2 3.238192 3.238192 -0.476384 -0.000000
294 O 2 3.238173 3.238173 -0.476346 -0.000000
295 Cu 1 5.380897 5.380895 0.238208 0.000001
296 Cu 1 5.380914 5.380917 0.238169 -0.000003
297 Cu 1 5.380974 5.380975 0.238051 -0.000001
298 Cu 1 5.380891 5.380888 0.238221 0.000003
299 O 2 3.238171 3.238171 -0.476341 -0.000000
300 O 2 3.238169 3.238169 -0.476338 -0.000000
301 Cu 1 5.380895 5.380892 0.238213 0.000003
302 Cu 1 5.380963 5.380968 0.238068 -0.000005
303 Cu 1 5.380932 5.380932 0.238136 0.000000
304 Cu 1 5.380876 5.380875 0.238249 0.000001
305 O 2 3.238193 3.238193 -0.476386 -0.000000
306 O 2 3.238172 3.238172 -0.476344 0.000000
307 Cu 1 5.380976 5.380973 0.238051 0.000003
308 Cu 1 5.380854 5.380857 0.238289 -0.000003
309 Cu 1 5.381007 5.381009 0.237984 -0.000002
310 Cu 1 5.380869 5.380867 0.238264 0.000002
311 O 2 3.238206 3.238206 -0.476412 -0.000000
312 O 2 3.238191 3.238191 -0.476381 0.000000
313 Cu 1 5.380849 5.380853 0.238298 -0.000004
314 Cu 1 5.380973 5.380974 0.238054 -0.000001
315 Cu 1 5.381055 5.381054 0.237891 0.000001
316 Cu 1 5.380797 5.380792 0.238410 0.000005
317 O 2 3.238194 3.238194 -0.476388 -0.000000
318 O 2 3.238195 3.238195 -0.476391 -0.000000
319 Cu 1 5.380885 5.380888 0.238226 -0.000003
320 Cu 1 5.380959 5.380962 0.238079 -0.000004
321 Cu 1 5.380980 5.380976 0.238044 0.000004
322 Cu 1 5.380852 5.380849 0.238299 0.000003
323 O 2 3.238189 3.238189 -0.476377 0.000000
324 O 2 3.238173 3.238173 -0.476346 -0.000000
325 Cu 1 5.380786 5.380787 0.238426 -0.000001
326 Cu 1 5.380970 5.380976 0.238053 -0.000006
327 Cu 1 5.381039 5.381034 0.237927 0.000005
328 Cu 1 5.380858 5.380856 0.238286 0.000001
329 O 2 3.238159 3.238159 -0.476318 -0.000000
330 O 2 3.238173 3.238174 -0.476347 -0.000001
331 Cu 1 5.380856 5.380858 0.238285 -0.000002
332 Cu 1 5.380933 5.380937 0.238130 -0.000005
333 Cu 1 5.381138 5.381135 0.237727 0.000003
334 Cu 1 5.380757 5.380754 0.238489 0.000003
335 O 2 3.238176 3.238176 -0.476353 0.000000
336 O 2 3.238205 3.238206 -0.476411 -0.000000
337 Cu 1 5.380889 5.380896 0.238215 -0.000007
338 Cu 1 5.380920 5.380921 0.238159 -0.000000
339 Cu 1 5.380945 5.380941 0.238115 0.000004
340 Cu 1 5.381005 5.381001 0.237994 0.000005
341 O 2 3.238188 3.238188 -0.476377 0.000000
342 O 2 3.238170 3.238171 -0.476341 -0.000001
343 Cu 1 5.380864 5.380869 0.238267 -0.000005
344 Cu 1 5.380928 5.380929 0.238144 -0.000001
345 Cu 1 5.380962 5.380957 0.238081 0.000005
346 Cu 1 5.380942 5.380941 0.238116 0.000001
347 O 2 3.238176 3.238176 -0.476352 -0.000000
348 O 2 3.238162 3.238162 -0.476324 -0.000000
349 Cu 1 5.380902 5.380905 0.238194 -0.000003
350 Cu 1 5.380944 5.380947 0.238108 -0.000003
351 Cu 1 5.380937 5.380930 0.238132 0.000007
352 Cu 1 5.380805 5.380807 0.238388 -0.000001
353 O 2 3.238144 3.238143 -0.476287 0.000000
354 O 2 3.238179 3.238179 -0.476358 -0.000000
355 Cu 1 5.380896 5.380900 0.238204 -0.000004
356 Cu 1 5.380914 5.380917 0.238169 -0.000003
357 Cu 1 5.380942 5.380936 0.238122 0.000006
358 Cu 1 5.380850 5.380849 0.238302 0.000001
359 O 2 3.238149 3.238148 -0.476297 0.000001
360 O 2 3.238195 3.238196 -0.476391 -0.000000
361 Cu 1 5.380860 5.380863 0.238277 -0.000003
362 Cu 1 5.380821 5.380821 0.238358 0.000000
363 Cu 1 5.380966 5.380967 0.238067 -0.000000
364 Cu 1 5.381031 5.381028 0.237941 0.000003
365 O 2 3.238179 3.238179 -0.476358 0.000000
366 O 2 3.238185 3.238185 -0.476371 -0.000000
367 Cu 1 5.380833 5.380834 0.238333 -0.000001
368 Cu 1 5.380846 5.380847 0.238308 -0.000001
369 Cu 1 5.380999 5.380998 0.238003 0.000001
370 Cu 1 5.380915 5.380914 0.238171 0.000001
371 O 2 3.238171 3.238171 -0.476342 -0.000000
372 O 2 3.238169 3.238169 -0.476338 0.000000
373 Cu 1 5.381009 5.381008 0.237984 0.000001
374 Cu 1 5.380793 5.380796 0.238411 -0.000003
375 Cu 1 5.380881 5.380878 0.238241 0.000002
376 Cu 1 5.380917 5.380918 0.238165 -0.000001
377 O 2 3.238152 3.238153 -0.476305 -0.000000
378 O 2 3.238168 3.238168 -0.476336 0.000000
379 Cu 1 5.381003 5.381003 0.237994 0.000000
380 Cu 1 5.380817 5.380818 0.238365 -0.000001
381 Cu 1 5.380816 5.380816 0.238368 0.000001
382 Cu 1 5.381009 5.381009 0.237982 0.000000
383 O 2 3.238139 3.238139 -0.476278 -0.000000
384 O 2 3.238203 3.238203 -0.476405 0.000000
# Total charge and spin 1792.000000 1792.000002 -0.000002 -0.000002
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 -0.000 -0.375
2 Cu 1 11.000 5.687 5.687 0.000 -0.375
3 Cu 1 11.000 5.688 5.688 0.000 -0.375
4 Cu 1 11.000 5.687 5.687 -0.000 -0.375
5 O 2 6.000 2.625 2.625 -0.000 0.750
6 O 2 6.000 2.625 2.625 -0.000 0.750
7 Cu 1 11.000 5.687 5.687 -0.000 -0.375
8 Cu 1 11.000 5.688 5.688 0.000 -0.376
9 Cu 1 11.000 5.688 5.688 0.000 -0.375
10 Cu 1 11.000 5.687 5.687 -0.000 -0.375
11 O 2 6.000 2.625 2.625 0.000 0.750
12 O 2 6.000 2.625 2.625 0.000 0.750
13 Cu 1 11.000 5.687 5.687 -0.000 -0.375
14 Cu 1 11.000 5.688 5.688 0.000 -0.375
15 Cu 1 11.000 5.688 5.688 0.000 -0.375
16 Cu 1 11.000 5.688 5.688 -0.000 -0.375
17 O 2 6.000 2.625 2.625 -0.000 0.750
18 O 2 6.000 2.625 2.625 0.000 0.750
19 Cu 1 11.000 5.688 5.688 -0.000 -0.375
20 Cu 1 11.000 5.687 5.687 0.000 -0.375
21 Cu 1 11.000 5.688 5.688 0.000 -0.375
22 Cu 1 11.000 5.688 5.688 -0.000 -0.375
23 O 2 6.000 2.625 2.625 -0.000 0.750
24 O 2 6.000 2.625 2.625 -0.000 0.750
25 Cu 1 11.000 5.687 5.687 0.000 -0.375
26 Cu 1 11.000 5.688 5.688 0.000 -0.375
27 Cu 1 11.000 5.688 5.688 -0.000 -0.375
28 Cu 1 11.000 5.688 5.688 -0.000 -0.375
29 O 2 6.000 2.625 2.625 -0.000 0.750
30 O 2 6.000 2.625 2.625 0.000 0.750
31 Cu 1 11.000 5.688 5.688 0.000 -0.375
32 Cu 1 11.000 5.688 5.688 0.000 -0.375
33 Cu 1 11.000 5.687 5.687 -0.000 -0.375
34 Cu 1 11.000 5.688 5.688 -0.000 -0.376
35 O 2 6.000 2.625 2.625 0.000 0.750
36 O 2 6.000 2.625 2.625 -0.000 0.750
37 Cu 1 11.000 5.688 5.688 0.000 -0.375
38 Cu 1 11.000 5.688 5.688 0.000 -0.375
39 Cu 1 11.000 5.687 5.687 -0.000 -0.375
40 Cu 1 11.000 5.688 5.688 -0.000 -0.375
41 O 2 6.000 2.625 2.625 -0.000 0.750
42 O 2 6.000 2.625 2.625 0.000 0.750
43 Cu 1 11.000 5.688 5.688 0.000 -0.375
44 Cu 1 11.000 5.688 5.688 0.000 -0.375
45 Cu 1 11.000 5.688 5.688 -0.000 -0.375
46 Cu 1 11.000 5.687 5.687 -0.000 -0.375
47 O 2 6.000 2.625 2.625 0.000 0.750
48 O 2 6.000 2.625 2.625 0.000 0.750
49 Cu 1 11.000 5.688 5.688 0.000 -0.375
50 Cu 1 11.000 5.687 5.687 0.000 -0.375
51 Cu 1 11.000 5.688 5.688 -0.000 -0.375
52 Cu 1 11.000 5.688 5.688 -0.000 -0.375
53 O 2 6.000 2.625 2.625 -0.000 0.750
54 O 2 6.000 2.625 2.625 0.000 0.750
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.688 5.688 0.000 -0.375
57 Cu 1 11.000 5.687 5.687 -0.000 -0.375
58 Cu 1 11.000 5.688 5.688 -0.000 -0.376
59 O 2 6.000 2.625 2.625 -0.000 0.750
60 O 2 6.000 2.625 2.625 0.000 0.750
61 Cu 1 11.000 5.688 5.688 0.000 -0.375
62 Cu 1 11.000 5.688 5.688 0.000 -0.375
63 Cu 1 11.000 5.687 5.687 -0.000 -0.375
64 Cu 1 11.000 5.688 5.688 0.000 -0.376
65 O 2 6.000 2.625 2.625 -0.000 0.750
66 O 2 6.000 2.625 2.625 0.000 0.751
67 Cu 1 11.000 5.688 5.688 0.000 -0.375
68 Cu 1 11.000 5.687 5.687 0.000 -0.375
69 Cu 1 11.000 5.688 5.688 -0.000 -0.375
70 Cu 1 11.000 5.688 5.688 -0.000 -0.375
71 O 2 6.000 2.625 2.625 0.000 0.750
72 O 2 6.000 2.625 2.625 -0.000 0.750
73 Cu 1 11.000 5.688 5.688 0.000 -0.375
74 Cu 1 11.000 5.687 5.687 0.000 -0.375
75 Cu 1 11.000 5.688 5.688 0.000 -0.375
76 Cu 1 11.000 5.688 5.688 -0.000 -0.375
77 O 2 6.000 2.625 2.625 0.000 0.750
78 O 2 6.000 2.625 2.625 0.000 0.750
79 Cu 1 11.000 5.688 5.688 -0.000 -0.375
80 Cu 1 11.000 5.688 5.688 0.000 -0.375
81 Cu 1 11.000 5.688 5.688 0.000 -0.375
82 Cu 1 11.000 5.688 5.688 -0.000 -0.376
83 O 2 6.000 2.625 2.625 0.000 0.750
84 O 2 6.000 2.625 2.625 -0.000 0.750
85 Cu 1 11.000 5.687 5.687 -0.000 -0.375
86 Cu 1 11.000 5.688 5.688 0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.375
88 Cu 1 11.000 5.688 5.688 0.000 -0.376
89 O 2 6.000 2.625 2.625 -0.000 0.750
90 O 2 6.000 2.625 2.625 -0.000 0.750
91 Cu 1 11.000 5.688 5.688 -0.000 -0.375
92 Cu 1 11.000 5.688 5.688 0.000 -0.375
93 Cu 1 11.000 5.688 5.688 -0.000 -0.375
94 Cu 1 11.000 5.687 5.687 -0.000 -0.375
95 O 2 6.000 2.625 2.625 -0.000 0.750
96 O 2 6.000 2.625 2.625 -0.000 0.750
97 Cu 1 11.000 5.688 5.688 -0.000 -0.375
98 Cu 1 11.000 5.688 5.688 0.000 -0.375
99 Cu 1 11.000 5.688 5.688 0.000 -0.375
100 Cu 1 11.000 5.687 5.687 -0.000 -0.375
101 O 2 6.000 2.625 2.625 0.000 0.750
102 O 2 6.000 2.625 2.625 -0.000 0.750
103 Cu 1 11.000 5.687 5.687 -0.000 -0.375
104 Cu 1 11.000 5.688 5.688 0.000 -0.376
105 Cu 1 11.000 5.688 5.688 0.000 -0.375
106 Cu 1 11.000 5.688 5.688 0.000 -0.375
107 O 2 6.000 2.625 2.625 0.000 0.750
108 O 2 6.000 2.625 2.625 0.000 0.751
109 Cu 1 11.000 5.688 5.688 -0.000 -0.375
110 Cu 1 11.000 5.688 5.688 0.000 -0.375
111 Cu 1 11.000 5.688 5.688 -0.000 -0.375
112 Cu 1 11.000 5.688 5.688 0.000 -0.376
113 O 2 6.000 2.625 2.625 -0.000 0.751
114 O 2 6.000 2.625 2.625 0.000 0.750
115 Cu 1 11.000 5.688 5.688 -0.000 -0.375
116 Cu 1 11.000 5.688 5.688 0.000 -0.375
117 Cu 1 11.000 5.688 5.688 -0.000 -0.375
118 Cu 1 11.000 5.688 5.688 -0.000 -0.375
119 O 2 6.000 2.625 2.625 0.000 0.750
120 O 2 6.000 2.625 2.625 0.000 0.750
121 Cu 1 11.000 5.687 5.687 0.000 -0.375
122 Cu 1 11.000 5.688 5.688 0.000 -0.375
123 Cu 1 11.000 5.688 5.688 -0.000 -0.375
124 Cu 1 11.000 5.688 5.688 -0.000 -0.376
125 O 2 6.000 2.625 2.625 -0.000 0.750
126 O 2 6.000 2.625 2.625 -0.000 0.750
127 Cu 1 11.000 5.688 5.688 0.000 -0.375
128 Cu 1 11.000 5.688 5.688 0.000 -0.375
129 Cu 1 11.000 5.688 5.688 -0.000 -0.375
130 Cu 1 11.000 5.688 5.688 -0.000 -0.376
131 O 2 6.000 2.625 2.625 0.000 0.750
132 O 2 6.000 2.625 2.625 -0.000 0.751
133 Cu 1 11.000 5.688 5.688 0.000 -0.375
134 Cu 1 11.000 5.688 5.688 0.000 -0.375
135 Cu 1 11.000 5.688 5.688 -0.000 -0.375
136 Cu 1 11.000 5.687 5.687 0.000 -0.375
137 O 2 6.000 2.625 2.625 -0.000 0.751
138 O 2 6.000 2.625 2.625 0.000 0.750
139 Cu 1 11.000 5.688 5.688 0.000 -0.375
140 Cu 1 11.000 5.688 5.688 0.000 -0.375
141 Cu 1 11.000 5.688 5.688 -0.000 -0.375
142 Cu 1 11.000 5.688 5.688 -0.000 -0.375
143 O 2 6.000 2.625 2.625 -0.000 0.750
144 O 2 6.000 2.625 2.625 0.000 0.750
145 Cu 1 11.000 5.688 5.688 0.000 -0.375
146 Cu 1 11.000 5.688 5.688 -0.000 -0.375
147 Cu 1 11.000 5.687 5.687 -0.000 -0.375
148 Cu 1 11.000 5.688 5.688 -0.000 -0.376
149 O 2 6.000 2.625 2.625 -0.000 0.750
150 O 2 6.000 2.625 2.625 0.000 0.751
151 Cu 1 11.000 5.688 5.688 0.000 -0.375
152 Cu 1 11.000 5.687 5.687 -0.000 -0.375
153 Cu 1 11.000 5.688 5.688 -0.000 -0.375
154 Cu 1 11.000 5.688 5.688 0.000 -0.376
155 O 2 6.000 2.625 2.625 -0.000 0.750
156 O 2 6.000 2.625 2.625 -0.000 0.750
157 Cu 1 11.000 5.688 5.688 0.000 -0.376
158 Cu 1 11.000 5.688 5.688 0.000 -0.375
159 Cu 1 11.000 5.687 5.687 -0.000 -0.375
160 Cu 1 11.000 5.687 5.687 0.000 -0.375
161 O 2 6.000 2.625 2.625 -0.000 0.750
162 O 2 6.000 2.625 2.625 -0.000 0.750
163 Cu 1 11.000 5.688 5.688 0.000 -0.375
164 Cu 1 11.000 5.687 5.687 0.000 -0.375
165 Cu 1 11.000 5.688 5.688 -0.000 -0.375
166 Cu 1 11.000 5.688 5.688 0.000 -0.375
167 O 2 6.000 2.625 2.625 -0.000 0.750
168 O 2 6.000 2.625 2.625 0.000 0.750
169 Cu 1 11.000 5.688 5.688 0.000 -0.376
170 Cu 1 11.000 5.688 5.688 -0.000 -0.375
171 Cu 1 11.000 5.687 5.687 -0.000 -0.375
172 Cu 1 11.000 5.688 5.688 0.000 -0.375
173 O 2 6.000 2.625 2.625 0.000 0.751
174 O 2 6.000 2.625 2.625 0.000 0.751
175 Cu 1 11.000 5.687 5.687 0.000 -0.375
176 Cu 1 11.000 5.688 5.688 -0.000 -0.375
177 Cu 1 11.000 5.688 5.688 -0.000 -0.375
178 Cu 1 11.000 5.688 5.688 0.000 -0.376
179 O 2 6.000 2.625 2.625 0.000 0.750
180 O 2 6.000 2.625 2.625 0.000 0.751
181 Cu 1 11.000 5.688 5.688 -0.000 -0.375
182 Cu 1 11.000 5.688 5.688 0.000 -0.375
183 Cu 1 11.000 5.688 5.688 -0.000 -0.376
184 Cu 1 11.000 5.687 5.687 0.000 -0.375
185 O 2 6.000 2.625 2.625 0.000 0.750
186 O 2 6.000 2.625 2.625 -0.000 0.751
187 Cu 1 11.000 5.688 5.688 0.000 -0.376
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 -0.000 -0.375
190 Cu 1 11.000 5.688 5.688 0.000 -0.375
191 O 2 6.000 2.625 2.625 0.000 0.751
192 O 2 6.000 2.625 2.625 -0.000 0.750
193 Cu 1 11.000 5.688 5.688 0.000 -0.375
194 Cu 1 11.000 5.687 5.687 -0.000 -0.375
195 Cu 1 11.000 5.688 5.688 0.000 -0.375
196 Cu 1 11.000 5.688 5.688 0.000 -0.375
197 O 2 6.000 2.625 2.625 -0.000 0.751
198 O 2 6.000 2.625 2.625 0.000 0.750
199 Cu 1 11.000 5.688 5.688 0.000 -0.375
200 Cu 1 11.000 5.687 5.687 0.000 -0.375
201 Cu 1 11.000 5.688 5.688 -0.000 -0.375
202 Cu 1 11.000 5.688 5.688 0.000 -0.375
203 O 2 6.000 2.625 2.625 -0.000 0.751
204 O 2 6.000 2.625 2.625 0.000 0.750
205 Cu 1 11.000 5.688 5.688 -0.000 -0.375
206 Cu 1 11.000 5.688 5.688 0.000 -0.376
207 Cu 1 11.000 5.688 5.688 -0.000 -0.375
208 Cu 1 11.000 5.688 5.688 0.000 -0.375
209 O 2 6.000 2.625 2.625 0.000 0.750
210 O 2 6.000 2.625 2.625 -0.000 0.751
211 Cu 1 11.000 5.688 5.688 -0.000 -0.375
212 Cu 1 11.000 5.688 5.688 0.000 -0.375
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 0.000 -0.375
215 O 2 6.000 2.625 2.625 0.000 0.751
216 O 2 6.000 2.625 2.625 0.000 0.750
217 Cu 1 11.000 5.688 5.688 0.000 -0.375
218 Cu 1 11.000 5.688 5.688 0.000 -0.375
219 Cu 1 11.000 5.688 5.688 -0.000 -0.375
220 Cu 1 11.000 5.688 5.688 -0.000 -0.375
221 O 2 6.000 2.625 2.625 -0.000 0.750
222 O 2 6.000 2.625 2.625 -0.000 0.750
223 Cu 1 11.000 5.688 5.688 0.000 -0.376
224 Cu 1 11.000 5.688 5.688 0.000 -0.375
225 Cu 1 11.000 5.688 5.688 -0.000 -0.375
226 Cu 1 11.000 5.687 5.687 -0.000 -0.375
227 O 2 6.000 2.625 2.625 0.000 0.750
228 O 2 6.000 2.625 2.625 -0.000 0.750
229 Cu 1 11.000 5.688 5.688 0.000 -0.375
230 Cu 1 11.000 5.688 5.688 0.000 -0.375
231 Cu 1 11.000 5.688 5.688 -0.000 -0.375
232 Cu 1 11.000 5.688 5.688 0.000 -0.375
233 O 2 6.000 2.625 2.625 -0.000 0.751
234 O 2 6.000 2.625 2.625 -0.000 0.750
235 Cu 1 11.000 5.688 5.688 0.000 -0.375
236 Cu 1 11.000 5.688 5.688 0.000 -0.375
237 Cu 1 11.000 5.688 5.688 -0.000 -0.375
238 Cu 1 11.000 5.688 5.688 -0.000 -0.375
239 O 2 6.000 2.625 2.625 -0.000 0.751
240 O 2 6.000 2.625 2.625 -0.000 0.750
241 Cu 1 11.000 5.688 5.688 0.000 -0.375
242 Cu 1 11.000 5.687 5.687 -0.000 -0.375
243 Cu 1 11.000 5.688 5.688 -0.000 -0.376
244 Cu 1 11.000 5.688 5.688 0.000 -0.375
245 O 2 6.000 2.625 2.625 -0.000 0.751
246 O 2 6.000 2.625 2.625 0.000 0.750
247 Cu 1 11.000 5.688 5.688 0.000 -0.375
248 Cu 1 11.000 5.687 5.687 -0.000 -0.375
249 Cu 1 11.000 5.688 5.688 -0.000 -0.376
250 Cu 1 11.000 5.688 5.688 0.000 -0.375
251 O 2 6.000 2.625 2.625 -0.000 0.751
252 O 2 6.000 2.625 2.625 0.000 0.750
253 Cu 1 11.000 5.688 5.688 0.000 -0.376
254 Cu 1 11.000 5.687 5.687 0.000 -0.375
255 Cu 1 11.000 5.688 5.688 -0.000 -0.375
256 Cu 1 11.000 5.687 5.687 0.000 -0.375
257 O 2 6.000 2.625 2.625 -0.000 0.750
258 O 2 6.000 2.625 2.625 -0.000 0.750
259 Cu 1 11.000 5.688 5.688 0.000 -0.375
260 Cu 1 11.000 5.688 5.688 0.000 -0.375
261 Cu 1 11.000 5.688 5.688 -0.000 -0.375
262 Cu 1 11.000 5.688 5.688 0.000 -0.375
263 O 2 6.000 2.625 2.625 -0.000 0.751
264 O 2 6.000 2.625 2.625 -0.000 0.750
265 Cu 1 11.000 5.688 5.688 0.000 -0.375
266 Cu 1 11.000 5.688 5.688 -0.000 -0.375
267 Cu 1 11.000 5.688 5.688 -0.000 -0.376
268 Cu 1 11.000 5.688 5.688 0.000 -0.375
269 O 2 6.000 2.625 2.625 0.000 0.751
270 O 2 6.000 2.625 2.625 0.000 0.751
271 Cu 1 11.000 5.688 5.688 0.000 -0.375
272 Cu 1 11.000 5.687 5.687 -0.000 -0.375
273 Cu 1 11.000 5.688 5.688 -0.000 -0.376
274 Cu 1 11.000 5.688 5.688 0.000 -0.375
275 O 2 6.000 2.625 2.625 -0.000 0.750
276 O 2 6.000 2.625 2.625 -0.000 0.751
277 Cu 1 11.000 5.688 5.688 0.000 -0.375
278 Cu 1 11.000 5.688 5.688 -0.000 -0.376
279 Cu 1 11.000 5.688 5.688 -0.000 -0.375
280 Cu 1 11.000 5.688 5.688 0.000 -0.375
281 O 2 6.000 2.625 2.625 0.000 0.750
282 O 2 6.000 2.625 2.625 0.000 0.751
283 Cu 1 11.000 5.688 5.688 0.000 -0.376
284 Cu 1 11.000 5.688 5.688 -0.000 -0.375
285 Cu 1 11.000 5.688 5.688 -0.000 -0.375
286 Cu 1 11.000 5.688 5.688 0.000 -0.375
287 O 2 6.000 2.625 2.625 -0.000 0.751
288 O 2 6.000 2.625 2.625 -0.000 0.751
289 Cu 1 11.000 5.687 5.687 -0.000 -0.375
290 Cu 1 11.000 5.687 5.687 -0.000 -0.375
291 Cu 1 11.000 5.688 5.688 0.000 -0.376
292 Cu 1 11.000 5.688 5.688 -0.000 -0.375
293 O 2 6.000 2.625 2.625 0.000 0.750
294 O 2 6.000 2.625 2.625 -0.000 0.750
295 Cu 1 11.000 5.688 5.688 -0.000 -0.375
296 Cu 1 11.000 5.688 5.688 0.000 -0.375
297 Cu 1 11.000 5.688 5.688 0.000 -0.375
298 Cu 1 11.000 5.688 5.688 -0.000 -0.375
299 O 2 6.000 2.625 2.625 -0.000 0.750
300 O 2 6.000 2.625 2.625 -0.000 0.750
301 Cu 1 11.000 5.687 5.687 -0.000 -0.375
302 Cu 1 11.000 5.688 5.688 0.000 -0.376
303 Cu 1 11.000 5.688 5.688 0.000 -0.375
304 Cu 1 11.000 5.688 5.688 -0.000 -0.375
305 O 2 6.000 2.625 2.625 -0.000 0.750
306 O 2 6.000 2.625 2.625 0.000 0.750
307 Cu 1 11.000 5.688 5.688 -0.000 -0.375
308 Cu 1 11.000 5.688 5.688 0.000 -0.375
309 Cu 1 11.000 5.688 5.688 0.000 -0.375
310 Cu 1 11.000 5.687 5.687 -0.000 -0.375
311 O 2 6.000 2.625 2.625 -0.000 0.750
312 O 2 6.000 2.625 2.625 0.000 0.750
313 Cu 1 11.000 5.688 5.688 0.000 -0.375
314 Cu 1 11.000 5.688 5.688 0.000 -0.375
315 Cu 1 11.000 5.688 5.688 0.000 -0.375
316 Cu 1 11.000 5.688 5.688 -0.000 -0.375
317 O 2 6.000 2.625 2.625 -0.000 0.750
318 O 2 6.000 2.625 2.625 -0.000 0.750
319 Cu 1 11.000 5.688 5.688 0.000 -0.375
320 Cu 1 11.000 5.688 5.688 0.000 -0.375
321 Cu 1 11.000 5.687 5.687 -0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.375
323 O 2 6.000 2.625 2.625 0.000 0.750
324 O 2 6.000 2.625 2.625 0.000 0.750
325 Cu 1 11.000 5.688 5.688 0.000 -0.375
326 Cu 1 11.000 5.688 5.688 0.000 -0.375
327 Cu 1 11.000 5.688 5.688 -0.000 -0.375
328 Cu 1 11.000 5.688 5.688 -0.000 -0.375
329 O 2 6.000 2.625 2.625 0.000 0.750
330 O 2 6.000 2.625 2.625 -0.000 0.750
331 Cu 1 11.000 5.688 5.688 0.000 -0.375
332 Cu 1 11.000 5.688 5.688 0.000 -0.375
333 Cu 1 11.000 5.688 5.688 -0.000 -0.375
334 Cu 1 11.000 5.688 5.688 -0.000 -0.375
335 O 2 6.000 2.625 2.625 0.000 0.750
336 O 2 6.000 2.625 2.625 -0.000 0.750
337 Cu 1 11.000 5.688 5.688 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 -0.000 -0.375
339 Cu 1 11.000 5.688 5.688 -0.000 -0.375
340 Cu 1 11.000 5.688 5.688 -0.000 -0.375
341 O 2 6.000 2.625 2.625 0.000 0.750
342 O 2 6.000 2.625 2.625 -0.000 0.751
343 Cu 1 11.000 5.688 5.688 0.000 -0.375
344 Cu 1 11.000 5.688 5.688 0.000 -0.375
345 Cu 1 11.000 5.688 5.688 -0.000 -0.375
346 Cu 1 11.000 5.688 5.688 -0.000 -0.375
347 O 2 6.000 2.625 2.625 -0.000 0.750
348 O 2 6.000 2.625 2.625 -0.000 0.750
349 Cu 1 11.000 5.688 5.688 0.000 -0.375
350 Cu 1 11.000 5.688 5.688 0.000 -0.376
351 Cu 1 11.000 5.687 5.687 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.375
353 O 2 6.000 2.625 2.625 0.000 0.751
354 O 2 6.000 2.625 2.625 -0.000 0.750
355 Cu 1 11.000 5.688 5.688 0.000 -0.375
356 Cu 1 11.000 5.688 5.688 0.000 -0.375
357 Cu 1 11.000 5.687 5.687 -0.000 -0.375
358 Cu 1 11.000 5.687 5.687 -0.000 -0.375
359 O 2 6.000 2.625 2.625 0.000 0.751
360 O 2 6.000 2.625 2.625 -0.000 0.750
361 Cu 1 11.000 5.687 5.687 0.000 -0.375
362 Cu 1 11.000 5.688 5.688 -0.000 -0.375
363 Cu 1 11.000 5.688 5.688 0.000 -0.376
364 Cu 1 11.000 5.687 5.687 -0.000 -0.375
365 O 2 6.000 2.625 2.625 0.000 0.750
366 O 2 6.000 2.625 2.625 -0.000 0.750
367 Cu 1 11.000 5.687 5.687 0.000 -0.375
368 Cu 1 11.000 5.688 5.688 0.000 -0.375
369 Cu 1 11.000 5.688 5.688 -0.000 -0.376
370 Cu 1 11.000 5.688 5.688 -0.000 -0.375
371 O 2 6.000 2.625 2.625 -0.000 0.750
372 O 2 6.000 2.625 2.625 0.000 0.750
373 Cu 1 11.000 5.688 5.688 -0.000 -0.375
374 Cu 1 11.000 5.688 5.688 0.000 -0.375
375 Cu 1 11.000 5.688 5.688 -0.000 -0.375
376 Cu 1 11.000 5.688 5.688 0.000 -0.375
377 O 2 6.000 2.625 2.625 -0.000 0.751
378 O 2 6.000 2.625 2.625 0.000 0.750
379 Cu 1 11.000 5.688 5.688 -0.000 -0.375
380 Cu 1 11.000 5.688 5.688 0.000 -0.375
381 Cu 1 11.000 5.687 5.687 0.000 -0.375
382 Cu 1 11.000 5.688 5.688 -0.000 -0.375
383 O 2 6.000 2.625 2.625 -0.000 0.751
384 O 2 6.000 2.625 2.625 0.000 0.750
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.724
148 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.724
212 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.724
284 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.724
374 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.724
380 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.724
148 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.724
212 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.724
284 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.724
374 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.724
380 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.774177545683415
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -14340.7741775457
Internal Pressure [bar] = -7489.4829102213
Real energy change = 0.3937673786
Predicted change in energy = -0.0374729314
Scaling factor = 0.5653827623
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 334.816
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0096339980
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0263500493
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013443811
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -7589.4829102213
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume [angstrom^3]: 4801.610
CELL| Vector a [angstrom]: 16.871 0.000 0.000 |a| = 16.871
CELL| Vector b [angstrom]: -0.000 16.871 0.000 |b| = 16.871
CELL| Vector c [angstrom]: 0.000 0.000 16.870 |c| = 16.870
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3215E-02 Volume (a.u.^3) 32402.8737
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 14
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1875E-01 Volume (a.u.^3) 32402.8737
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 15
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8681E-01 Volume (a.u.^3) 32402.8737
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 16
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5063 Volume (a.u.^3) 32402.8737
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 62.8 0.00003901 -14340.3334493963 -1.43E+04
2 OT DIIS 0.15E+00 17.5 0.00002773 -14340.4371133657 -1.04E-01
3 OT DIIS 0.15E+00 14.4 0.00001813 -14340.5689085369 -1.32E-01
4 OT DIIS 0.15E+00 14.9 0.00001404 -14340.6257865766 -5.69E-02
5 OT DIIS 0.15E+00 14.2 0.00001086 -14340.6082247078 1.76E-02
6 OT DIIS 0.15E+00 15.4 0.00000798 -14340.5949384934 1.33E-02
7 OT DIIS 0.15E+00 15.5 0.00000655 -14340.5926411194 2.30E-03
8 OT DIIS 0.15E+00 15.8 0.00000529 -14340.5942357888 -1.59E-03
9 OT DIIS 0.15E+00 14.8 0.00000448 -14340.5935789587 6.57E-04
10 OT DIIS 0.15E+00 16.2 0.00000372 -14340.5922670632 1.31E-03
11 OT DIIS 0.15E+00 15.8 0.00000276 -14340.5956064651 -3.34E-03
12 OT DIIS 0.15E+00 18.7 0.00000224 -14340.5996060939 -4.00E-03
13 OT DIIS 0.15E+00 16.2 0.00000179 -14340.5990099420 5.96E-04
14 OT DIIS 0.15E+00 18.9 0.00000161 -14340.5994061511 -3.96E-04
15 OT DIIS 0.15E+00 17.8 0.00000126 -14340.6026378017 -3.23E-03
16 OT DIIS 0.15E+00 16.0 0.00000106 -14340.6010560295 1.58E-03
17 OT DIIS 0.15E+00 18.1 0.00000090 -14340.5993769681 1.68E-03
*** SCF run converged in 17 steps ***
Electronic density on regular grids: -3583.9995024341 0.0004975659
Core density on regular grids: 3583.9999683713 -0.0000316287
Total charge density on r-space grids: 0.0004659372
Total charge density g-space grids: 0.0004659372
Overlap energy of the core charge distribution: 0.00003297566389
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.46325937816437
Hartree energy: 2736.13442098724954
Exchange-correlation energy: -2446.65606999172451
Dispersion energy: -3.54665308104366
DFT+U energy: 20.47008224841601
Total energy: -14340.59937696805900
Integrated absolute spin density : 0.0046281502
Ideal and single determinant S**2 : 0.000000 0.000005
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381463 5.381471 0.237066 -0.000008
2 Cu 1 5.381580 5.381576 0.236844 0.000003
3 Cu 1 5.381665 5.381650 0.236686 0.000015
4 Cu 1 5.381345 5.381356 0.237300 -0.000011
5 O 2 3.236964 3.236964 -0.473928 -0.000000
6 O 2 3.237016 3.237016 -0.474032 0.000000
7 Cu 1 5.381325 5.381336 0.237339 -0.000011
8 Cu 1 5.381780 5.381764 0.236455 0.000016
9 Cu 1 5.381593 5.381586 0.236821 0.000007
10 Cu 1 5.381399 5.381409 0.237193 -0.000010
11 O 2 3.236973 3.236976 -0.473949 -0.000003
12 O 2 3.236953 3.236955 -0.473909 -0.000002
13 Cu 1 5.381212 5.381231 0.237558 -0.000019
14 Cu 1 5.381738 5.381716 0.236545 0.000022
15 Cu 1 5.381662 5.381655 0.236683 0.000006
16 Cu 1 5.381503 5.381511 0.236986 -0.000008
17 O 2 3.236919 3.236920 -0.473839 -0.000001
18 O 2 3.236950 3.236951 -0.473901 -0.000001
19 Cu 1 5.381448 5.381462 0.237089 -0.000014
20 Cu 1 5.381497 5.381490 0.237013 0.000007
21 Cu 1 5.381765 5.381750 0.236486 0.000015
22 Cu 1 5.381428 5.381438 0.237134 -0.000010
23 O 2 3.236954 3.236955 -0.473909 -0.000000
24 O 2 3.236968 3.236966 -0.473935 0.000002
25 Cu 1 5.381639 5.381633 0.236728 0.000006
26 Cu 1 5.381437 5.381432 0.237132 0.000005
27 Cu 1 5.381653 5.381648 0.236699 0.000006
28 Cu 1 5.381483 5.381498 0.237019 -0.000016
29 O 2 3.237006 3.237005 -0.474011 0.000001
30 O 2 3.236954 3.236952 -0.473906 0.000002
31 Cu 1 5.381546 5.381545 0.236909 0.000001
32 Cu 1 5.381586 5.381574 0.236840 0.000012
33 Cu 1 5.381368 5.381374 0.237259 -0.000006
34 Cu 1 5.381625 5.381632 0.236743 -0.000006
35 O 2 3.236972 3.236972 -0.473945 0.000000
36 O 2 3.236935 3.236935 -0.473871 0.000000
37 Cu 1 5.381554 5.381556 0.236890 -0.000002
38 Cu 1 5.381660 5.381640 0.236700 0.000020
39 Cu 1 5.381365 5.381376 0.237259 -0.000012
40 Cu 1 5.381575 5.381580 0.236845 -0.000005
41 O 2 3.236954 3.236954 -0.473908 -0.000001
42 O 2 3.236931 3.236931 -0.473862 -0.000001
43 Cu 1 5.381684 5.381680 0.236636 0.000003
44 Cu 1 5.381592 5.381578 0.236830 0.000015
45 Cu 1 5.381588 5.381588 0.236824 -0.000001
46 Cu 1 5.381349 5.381363 0.237288 -0.000014
47 O 2 3.236989 3.236990 -0.473979 -0.000001
48 O 2 3.236945 3.236946 -0.473892 -0.000001
49 Cu 1 5.381821 5.381799 0.236380 0.000021
50 Cu 1 5.381427 5.381426 0.237147 0.000001
51 Cu 1 5.381419 5.381430 0.237150 -0.000011
52 Cu 1 5.381385 5.381397 0.237219 -0.000012
53 O 2 3.236946 3.236948 -0.473894 -0.000002
54 O 2 3.236971 3.236972 -0.473943 -0.000002
55 Cu 1 5.381594 5.381582 0.236824 0.000012
56 Cu 1 5.381568 5.381564 0.236868 0.000004
57 Cu 1 5.381272 5.381286 0.237441 -0.000014
58 Cu 1 5.381688 5.381689 0.236623 -0.000001
59 O 2 3.236961 3.236961 -0.473921 -0.000000
60 O 2 3.236932 3.236932 -0.473864 -0.000000
61 Cu 1 5.381677 5.381673 0.236651 0.000004
62 Cu 1 5.381578 5.381569 0.236853 0.000010
63 Cu 1 5.381257 5.381278 0.237465 -0.000020
64 Cu 1 5.381701 5.381693 0.236606 0.000007
65 O 2 3.236936 3.236936 -0.473873 0.000000
66 O 2 3.236858 3.236859 -0.473717 -0.000001
67 Cu 1 5.381767 5.381753 0.236480 0.000015
68 Cu 1 5.381478 5.381470 0.237052 0.000008
69 Cu 1 5.381367 5.381385 0.237249 -0.000018
70 Cu 1 5.381603 5.381606 0.236792 -0.000003
71 O 2 3.236956 3.236957 -0.473913 -0.000002
72 O 2 3.236953 3.236953 -0.473906 -0.000000
73 Cu 1 5.381558 5.381551 0.236890 0.000007
74 Cu 1 5.381568 5.381567 0.236865 0.000001
75 Cu 1 5.381559 5.381558 0.236883 0.000002
76 Cu 1 5.381388 5.381396 0.237216 -0.000009
77 O 2 3.236963 3.236962 -0.473925 0.000001
78 O 2 3.236938 3.236937 -0.473875 0.000000
79 Cu 1 5.381465 5.381467 0.237068 -0.000002
80 Cu 1 5.381632 5.381624 0.236743 0.000008
81 Cu 1 5.381509 5.381508 0.236983 0.000001
82 Cu 1 5.381616 5.381620 0.236764 -0.000003
83 O 2 3.236945 3.236945 -0.473890 -0.000001
84 O 2 3.236917 3.236918 -0.473835 -0.000000
85 Cu 1 5.381257 5.381271 0.237472 -0.000014
86 Cu 1 5.381635 5.381625 0.236741 0.000010
87 Cu 1 5.381564 5.381565 0.236871 -0.000001
88 Cu 1 5.381643 5.381638 0.236719 0.000004
89 O 2 3.236909 3.236910 -0.473819 -0.000000
90 O 2 3.236924 3.236925 -0.473849 -0.000001
91 Cu 1 5.381562 5.381566 0.236872 -0.000004
92 Cu 1 5.381696 5.381691 0.236614 0.000005
93 Cu 1 5.381651 5.381652 0.236697 -0.000000
94 Cu 1 5.381317 5.381318 0.237365 -0.000001
95 O 2 3.236949 3.236948 -0.473897 0.000001
96 O 2 3.236905 3.236905 -0.473809 -0.000000
97 Cu 1 5.381474 5.381479 0.237047 -0.000005
98 Cu 1 5.381632 5.381630 0.236737 0.000002
99 Cu 1 5.381516 5.381514 0.236970 0.000002
100 Cu 1 5.381502 5.381501 0.236998 0.000001
101 O 2 3.236952 3.236953 -0.473905 -0.000001
102 O 2 3.236985 3.236984 -0.473970 0.000001
103 Cu 1 5.381449 5.381456 0.237095 -0.000007
104 Cu 1 5.381746 5.381736 0.236518 0.000010
105 Cu 1 5.381434 5.381436 0.237130 -0.000002
106 Cu 1 5.381552 5.381551 0.236897 0.000001
107 O 2 3.236913 3.236913 -0.473826 -0.000000
108 O 2 3.236878 3.236879 -0.473757 -0.000002
109 Cu 1 5.381450 5.381458 0.237092 -0.000008
110 Cu 1 5.381513 5.381500 0.236988 0.000013
111 Cu 1 5.381580 5.381584 0.236836 -0.000004
112 Cu 1 5.381489 5.381490 0.237021 -0.000001
113 O 2 3.236885 3.236885 -0.473771 0.000000
114 O 2 3.236914 3.236913 -0.473828 0.000001
115 Cu 1 5.381437 5.381445 0.237118 -0.000008
116 Cu 1 5.381633 5.381626 0.236741 0.000006
117 Cu 1 5.381532 5.381533 0.236934 -0.000001
118 Cu 1 5.381496 5.381495 0.237009 0.000001
119 O 2 3.236942 3.236942 -0.473884 0.000000
120 O 2 3.236944 3.236943 -0.473887 0.000000
121 Cu 1 5.381510 5.381504 0.236986 0.000006
122 Cu 1 5.381490 5.381485 0.237025 0.000005
123 Cu 1 5.381460 5.381466 0.237074 -0.000006
124 Cu 1 5.381615 5.381620 0.236765 -0.000006
125 O 2 3.236981 3.236983 -0.473963 -0.000002
126 O 2 3.236931 3.236930 -0.473861 0.000001
127 Cu 1 5.381509 5.381505 0.236987 0.000004
128 Cu 1 5.381561 5.381553 0.236886 0.000008
129 Cu 1 5.381492 5.381504 0.237004 -0.000012
130 Cu 1 5.381619 5.381619 0.236762 -0.000000
131 O 2 3.236931 3.236932 -0.473863 -0.000001
132 O 2 3.236875 3.236874 -0.473749 0.000001
133 Cu 1 5.381678 5.381673 0.236648 0.000005
134 Cu 1 5.381648 5.381633 0.236719 0.000015
135 Cu 1 5.381452 5.381470 0.237078 -0.000018
136 Cu 1 5.381335 5.381336 0.237329 -0.000000
137 O 2 3.236873 3.236874 -0.473747 -0.000000
138 O 2 3.236919 3.236921 -0.473839 -0.000002
139 Cu 1 5.381674 5.381665 0.236661 0.000009
140 Cu 1 5.381532 5.381521 0.236947 0.000011
141 Cu 1 5.381459 5.381471 0.237070 -0.000012
142 Cu 1 5.381482 5.381489 0.237028 -0.000007
143 O 2 3.236974 3.236975 -0.473949 -0.000002
144 O 2 3.236922 3.236921 -0.473843 0.000000
145 Cu 1 5.381722 5.381699 0.236579 0.000023
146 Cu 1 5.381561 5.381563 0.236876 -0.000001
147 Cu 1 5.381232 5.381252 0.237516 -0.000020
148 Cu 1 5.381630 5.381631 0.236739 -0.000002
149 O 2 3.236946 3.236947 -0.473893 -0.000001
150 O 2 3.236899 3.236900 -0.473800 -0.000001
151 Cu 1 5.381710 5.381697 0.236593 0.000014
152 Cu 1 5.381361 5.381364 0.237275 -0.000003
153 Cu 1 5.381452 5.381471 0.237077 -0.000019
154 Cu 1 5.381659 5.381651 0.236690 0.000007
155 O 2 3.236901 3.236901 -0.473802 0.000000
156 O 2 3.236916 3.236916 -0.473832 -0.000001
157 Cu 1 5.381759 5.381748 0.236493 0.000011
158 Cu 1 5.381409 5.381408 0.237182 0.000001
159 Cu 1 5.381317 5.381342 0.237341 -0.000025
160 Cu 1 5.381623 5.381611 0.236766 0.000012
161 O 2 3.236917 3.236918 -0.473835 -0.000001
162 O 2 3.236928 3.236929 -0.473857 -0.000000
163 Cu 1 5.381773 5.381753 0.236475 0.000020
164 Cu 1 5.381470 5.381466 0.237063 0.000004
165 Cu 1 5.381322 5.381350 0.237327 -0.000028
166 Cu 1 5.381555 5.381550 0.236895 0.000005
167 O 2 3.236940 3.236942 -0.473881 -0.000002
168 O 2 3.236941 3.236943 -0.473884 -0.000001
169 Cu 1 5.381691 5.381681 0.236629 0.000010
170 Cu 1 5.381558 5.381560 0.236883 -0.000002
171 Cu 1 5.381365 5.381375 0.237259 -0.000010
172 Cu 1 5.381567 5.381561 0.236873 0.000006
173 O 2 3.236895 3.236896 -0.473790 -0.000001
174 O 2 3.236909 3.236910 -0.473819 -0.000001
175 Cu 1 5.381423 5.381418 0.237159 0.000004
176 Cu 1 5.381560 5.381561 0.236879 -0.000001
177 Cu 1 5.381574 5.381581 0.236844 -0.000007
178 Cu 1 5.381696 5.381689 0.236615 0.000007
179 O 2 3.236919 3.236920 -0.473839 -0.000000
180 O 2 3.236914 3.236914 -0.473828 -0.000001
181 Cu 1 5.381520 5.381524 0.236956 -0.000004
182 Cu 1 5.381516 5.381516 0.236968 -0.000000
183 Cu 1 5.381644 5.381654 0.236702 -0.000010
184 Cu 1 5.381529 5.381516 0.236955 0.000013
185 O 2 3.236938 3.236939 -0.473877 -0.000001
186 O 2 3.236882 3.236881 -0.473763 0.000001
187 Cu 1 5.381589 5.381585 0.236826 0.000004
188 Cu 1 5.381534 5.381535 0.236931 -0.000000
189 Cu 1 5.381326 5.381341 0.237333 -0.000014
190 Cu 1 5.381644 5.381633 0.236724 0.000011
191 O 2 3.236891 3.236891 -0.473783 -0.000000
192 O 2 3.236906 3.236906 -0.473812 -0.000000
193 Cu 1 5.381637 5.381637 0.236726 0.000000
194 Cu 1 5.381470 5.381474 0.237057 -0.000004
195 Cu 1 5.381520 5.381518 0.236962 0.000002
196 Cu 1 5.381544 5.381540 0.236917 0.000004
197 O 2 3.236885 3.236885 -0.473770 0.000000
198 O 2 3.236954 3.236954 -0.473908 -0.000000
199 Cu 1 5.381609 5.381607 0.236783 0.000002
200 Cu 1 5.381469 5.381466 0.237066 0.000003
201 Cu 1 5.381509 5.381513 0.236977 -0.000004
202 Cu 1 5.381541 5.381539 0.236919 0.000002
203 O 2 3.236895 3.236896 -0.473791 -0.000001
204 O 2 3.236940 3.236940 -0.473880 -0.000001
205 Cu 1 5.381558 5.381560 0.236882 -0.000002
206 Cu 1 5.381672 5.381663 0.236665 0.000009
207 Cu 1 5.381451 5.381460 0.237089 -0.000010
208 Cu 1 5.381586 5.381582 0.236832 0.000005
209 O 2 3.236972 3.236972 -0.473944 -0.000000
210 O 2 3.236861 3.236862 -0.473723 -0.000001
211 Cu 1 5.381506 5.381510 0.236984 -0.000003
212 Cu 1 5.381582 5.381579 0.236839 0.000003
213 Cu 1 5.381375 5.381379 0.237246 -0.000004
214 Cu 1 5.381626 5.381620 0.236754 0.000006
215 O 2 3.236890 3.236890 -0.473780 -0.000001
216 O 2 3.236949 3.236950 -0.473899 -0.000001
217 Cu 1 5.381643 5.381632 0.236725 0.000010
218 Cu 1 5.381528 5.381527 0.236945 0.000002
219 Cu 1 5.381484 5.381490 0.237027 -0.000006
220 Cu 1 5.381514 5.381520 0.236966 -0.000005
221 O 2 3.236933 3.236934 -0.473867 -0.000000
222 O 2 3.236916 3.236916 -0.473832 0.000000
223 Cu 1 5.381656 5.381647 0.236697 0.000009
224 Cu 1 5.381462 5.381458 0.237080 0.000005
225 Cu 1 5.381487 5.381502 0.237010 -0.000015
226 Cu 1 5.381496 5.381496 0.237008 0.000000
227 O 2 3.236904 3.236903 -0.473807 0.000000
228 O 2 3.236912 3.236912 -0.473824 -0.000000
229 Cu 1 5.381668 5.381657 0.236675 0.000010
230 Cu 1 5.381700 5.381687 0.236613 0.000013
231 Cu 1 5.381191 5.381216 0.237592 -0.000025
232 Cu 1 5.381574 5.381571 0.236855 0.000002
233 O 2 3.236888 3.236888 -0.473776 -0.000000
234 O 2 3.236909 3.236911 -0.473820 -0.000002
235 Cu 1 5.381553 5.381543 0.236904 0.000010
236 Cu 1 5.381580 5.381568 0.236852 0.000011
237 Cu 1 5.381394 5.381411 0.237195 -0.000017
238 Cu 1 5.381562 5.381564 0.236873 -0.000002
239 O 2 3.236904 3.236904 -0.473808 0.000000
240 O 2 3.236955 3.236955 -0.473910 -0.000001
241 Cu 1 5.381720 5.381697 0.236583 0.000023
242 Cu 1 5.381439 5.381441 0.237121 -0.000002
243 Cu 1 5.381456 5.381473 0.237071 -0.000017
244 Cu 1 5.381446 5.381449 0.237105 -0.000003
245 O 2 3.236885 3.236887 -0.473772 -0.000001
246 O 2 3.236917 3.236918 -0.473836 -0.000001
247 Cu 1 5.381679 5.381663 0.236658 0.000017
248 Cu 1 5.381329 5.381334 0.237337 -0.000005
249 Cu 1 5.381505 5.381523 0.236972 -0.000018
250 Cu 1 5.381573 5.381569 0.236858 0.000004
251 O 2 3.236873 3.236873 -0.473746 -0.000000
252 O 2 3.236916 3.236916 -0.473832 0.000000
253 Cu 1 5.381688 5.381675 0.236637 0.000013
254 Cu 1 5.381468 5.381467 0.237065 0.000001
255 Cu 1 5.381267 5.381296 0.237437 -0.000029
256 Cu 1 5.381592 5.381578 0.236830 0.000014
257 O 2 3.236904 3.236904 -0.473808 0.000001
258 O 2 3.236937 3.236938 -0.473874 -0.000001
259 Cu 1 5.381737 5.381719 0.236544 0.000018
260 Cu 1 5.381597 5.381592 0.236811 0.000005
261 Cu 1 5.381209 5.381238 0.237553 -0.000029
262 Cu 1 5.381563 5.381556 0.236882 0.000007
263 O 2 3.236867 3.236869 -0.473736 -0.000001
264 O 2 3.236905 3.236908 -0.473813 -0.000002
265 Cu 1 5.381673 5.381661 0.236666 0.000012
266 Cu 1 5.381434 5.381441 0.237125 -0.000008
267 Cu 1 5.381549 5.381556 0.236895 -0.000007
268 Cu 1 5.381544 5.381538 0.236918 0.000006
269 O 2 3.236885 3.236886 -0.473771 -0.000001
270 O 2 3.236890 3.236891 -0.473781 -0.000001
271 Cu 1 5.381614 5.381607 0.236780 0.000007
272 Cu 1 5.381398 5.381406 0.237196 -0.000008
273 Cu 1 5.381686 5.381693 0.236621 -0.000007
274 Cu 1 5.381591 5.381585 0.236823 0.000006
275 O 2 3.236958 3.236958 -0.473916 -0.000001
276 O 2 3.236887 3.236888 -0.473775 -0.000000
277 Cu 1 5.381473 5.381472 0.237055 0.000000
278 Cu 1 5.381427 5.381431 0.237142 -0.000004
279 Cu 1 5.381591 5.381603 0.236806 -0.000013
280 Cu 1 5.381673 5.381657 0.236670 0.000016
281 O 2 3.236958 3.236958 -0.473916 0.000000
282 O 2 3.236843 3.236844 -0.473687 -0.000001
283 Cu 1 5.381523 5.381518 0.236959 0.000005
284 Cu 1 5.381588 5.381592 0.236820 -0.000004
285 Cu 1 5.381454 5.381468 0.237078 -0.000014
286 Cu 1 5.381637 5.381622 0.236740 0.000015
287 O 2 3.236888 3.236888 -0.473776 0.000000
288 O 2 3.236891 3.236891 -0.473782 -0.000000
289 Cu 1 5.381558 5.381560 0.236882 -0.000002
290 Cu 1 5.381501 5.381503 0.236996 -0.000003
291 Cu 1 5.381776 5.381758 0.236465 0.000018
292 Cu 1 5.381453 5.381464 0.237082 -0.000011
293 O 2 3.236971 3.236971 -0.473943 0.000000
294 O 2 3.236938 3.236938 -0.473876 -0.000000
295 Cu 1 5.381508 5.381511 0.236981 -0.000004
296 Cu 1 5.381635 5.381626 0.236740 0.000009
297 Cu 1 5.381662 5.381656 0.236683 0.000006
298 Cu 1 5.381420 5.381429 0.237152 -0.000009
299 O 2 3.236925 3.236924 -0.473848 0.000001
300 O 2 3.236939 3.236939 -0.473877 0.000000
301 Cu 1 5.381311 5.381322 0.237367 -0.000011
302 Cu 1 5.381806 5.381790 0.236403 0.000016
303 Cu 1 5.381615 5.381613 0.236772 0.000002
304 Cu 1 5.381529 5.381533 0.236939 -0.000004
305 O 2 3.236947 3.236949 -0.473896 -0.000001
306 O 2 3.236944 3.236945 -0.473889 -0.000002
307 Cu 1 5.381350 5.381361 0.237290 -0.000011
308 Cu 1 5.381619 5.381613 0.236768 0.000006
309 Cu 1 5.381711 5.381698 0.236591 0.000013
310 Cu 1 5.381439 5.381446 0.237115 -0.000007
311 O 2 3.236971 3.236971 -0.473941 -0.000000
312 O 2 3.236975 3.236976 -0.473951 -0.000000
313 Cu 1 5.381660 5.381651 0.236689 0.000010
314 Cu 1 5.381525 5.381523 0.236952 0.000002
315 Cu 1 5.381577 5.381571 0.236852 0.000006
316 Cu 1 5.381424 5.381442 0.237134 -0.000018
317 O 2 3.236979 3.236978 -0.473957 0.000001
318 O 2 3.236970 3.236969 -0.473939 0.000001
319 Cu 1 5.381576 5.381569 0.236855 0.000007
320 Cu 1 5.381543 5.381533 0.236924 0.000009
321 Cu 1 5.381421 5.381427 0.237152 -0.000007
322 Cu 1 5.381577 5.381585 0.236838 -0.000008
323 O 2 3.236964 3.236964 -0.473927 0.000000
324 O 2 3.236951 3.236952 -0.473902 -0.000001
325 Cu 1 5.381556 5.381554 0.236890 0.000003
326 Cu 1 5.381738 5.381719 0.236543 0.000019
327 Cu 1 5.381256 5.381273 0.237471 -0.000017
328 Cu 1 5.381584 5.381586 0.236830 -0.000002
329 O 2 3.236925 3.236925 -0.473850 0.000001
330 O 2 3.236936 3.236937 -0.473874 -0.000001
331 Cu 1 5.381609 5.381603 0.236788 0.000006
332 Cu 1 5.381575 5.381562 0.236863 0.000013
333 Cu 1 5.381464 5.381468 0.237068 -0.000003
334 Cu 1 5.381524 5.381535 0.236941 -0.000011
335 O 2 3.236933 3.236935 -0.473868 -0.000003
336 O 2 3.236973 3.236973 -0.473946 -0.000001
337 Cu 1 5.381722 5.381701 0.236577 0.000021
338 Cu 1 5.381569 5.381568 0.236863 0.000001
339 Cu 1 5.381507 5.381514 0.236979 -0.000007
340 Cu 1 5.381513 5.381527 0.236960 -0.000014
341 O 2 3.236947 3.236948 -0.473895 -0.000002
342 O 2 3.236895 3.236895 -0.473790 0.000000
343 Cu 1 5.381639 5.381625 0.236737 0.000014
344 Cu 1 5.381537 5.381535 0.236927 0.000002
345 Cu 1 5.381446 5.381458 0.237096 -0.000012
346 Cu 1 5.381442 5.381446 0.237112 -0.000004
347 O 2 3.236911 3.236912 -0.473822 -0.000001
348 O 2 3.236904 3.236904 -0.473808 -0.000000
349 Cu 1 5.381510 5.381505 0.236986 0.000005
350 Cu 1 5.381695 5.381684 0.236621 0.000010
351 Cu 1 5.381238 5.381260 0.237502 -0.000023
352 Cu 1 5.381606 5.381598 0.236795 0.000008
353 O 2 3.236865 3.236865 -0.473730 0.000001
354 O 2 3.236945 3.236946 -0.473891 -0.000001
355 Cu 1 5.381684 5.381671 0.236645 0.000013
356 Cu 1 5.381706 5.381696 0.236598 0.000009
357 Cu 1 5.381310 5.381327 0.237363 -0.000018
358 Cu 1 5.381456 5.381459 0.237086 -0.000003
359 O 2 3.236871 3.236874 -0.473745 -0.000003
360 O 2 3.236971 3.236972 -0.473944 -0.000001
361 Cu 1 5.381488 5.381479 0.237033 0.000009
362 Cu 1 5.381566 5.381570 0.236865 -0.000004
363 Cu 1 5.381723 5.381717 0.236560 0.000006
364 Cu 1 5.381286 5.381297 0.237417 -0.000011
365 O 2 3.236934 3.236934 -0.473868 -0.000001
366 O 2 3.236933 3.236933 -0.473866 -0.000001
367 Cu 1 5.381423 5.381420 0.237157 0.000003
368 Cu 1 5.381532 5.381530 0.236938 0.000002
369 Cu 1 5.381745 5.381742 0.236513 0.000002
370 Cu 1 5.381387 5.381393 0.237220 -0.000006
371 O 2 3.236904 3.236904 -0.473808 0.000000
372 O 2 3.236897 3.236897 -0.473795 -0.000000
373 Cu 1 5.381264 5.381275 0.237461 -0.000011
374 Cu 1 5.381597 5.381591 0.236812 0.000006
375 Cu 1 5.381633 5.381636 0.236731 -0.000003
376 Cu 1 5.381632 5.381626 0.236743 0.000006
377 O 2 3.236874 3.236873 -0.473747 0.000001
378 O 2 3.236917 3.236918 -0.473835 -0.000001
379 Cu 1 5.381409 5.381412 0.237179 -0.000004
380 Cu 1 5.381681 5.381679 0.236640 0.000002
381 Cu 1 5.381519 5.381520 0.236961 -0.000000
382 Cu 1 5.381462 5.381459 0.237079 0.000002
383 O 2 3.236886 3.236885 -0.473771 0.000000
384 O 2 3.236963 3.236962 -0.473925 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 0.000 -0.378
2 Cu 1 11.000 5.689 5.689 0.000 -0.378
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 0.000 -0.378
5 O 2 6.000 2.622 2.622 0.000 0.756
6 O 2 6.000 2.622 2.622 0.000 0.756
7 Cu 1 11.000 5.689 5.689 0.000 -0.378
8 Cu 1 11.000 5.689 5.689 -0.000 -0.378
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.689 5.689 0.000 -0.378
11 O 2 6.000 2.622 2.622 -0.000 0.756
12 O 2 6.000 2.622 2.622 -0.000 0.756
13 Cu 1 11.000 5.689 5.689 0.000 -0.378
14 Cu 1 11.000 5.689 5.689 -0.000 -0.378
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 0.000 -0.378
17 O 2 6.000 2.622 2.622 -0.000 0.756
18 O 2 6.000 2.622 2.622 -0.000 0.756
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.689 5.689 -0.000 -0.378
21 Cu 1 11.000 5.689 5.689 -0.000 -0.378
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 O 2 6.000 2.622 2.622 0.000 0.756
24 O 2 6.000 2.622 2.622 0.000 0.756
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.378
28 Cu 1 11.000 5.689 5.689 0.000 -0.378
29 O 2 6.000 2.622 2.622 0.000 0.756
30 O 2 6.000 2.622 2.622 0.000 0.756
31 Cu 1 11.000 5.689 5.689 0.000 -0.378
32 Cu 1 11.000 5.689 5.689 -0.000 -0.378
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 Cu 1 11.000 5.689 5.689 0.000 -0.378
35 O 2 6.000 2.622 2.622 0.000 0.756
36 O 2 6.000 2.622 2.622 0.000 0.756
37 Cu 1 11.000 5.689 5.689 0.000 -0.378
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.689 5.689 0.000 -0.378
40 Cu 1 11.000 5.689 5.689 0.000 -0.378
41 O 2 6.000 2.622 2.622 -0.000 0.756
42 O 2 6.000 2.622 2.622 -0.000 0.756
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.689 5.689 0.000 -0.378
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.622 2.622 -0.000 0.756
48 O 2 6.000 2.622 2.622 -0.000 0.756
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.689 5.689 0.000 -0.378
51 Cu 1 11.000 5.689 5.689 0.000 -0.378
52 Cu 1 11.000 5.689 5.689 0.000 -0.378
53 O 2 6.000 2.622 2.622 -0.000 0.756
54 O 2 6.000 2.622 2.622 -0.000 0.756
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 Cu 1 11.000 5.689 5.689 -0.000 -0.378
57 Cu 1 11.000 5.689 5.689 0.000 -0.378
58 Cu 1 11.000 5.689 5.689 -0.000 -0.378
59 O 2 6.000 2.622 2.622 0.000 0.756
60 O 2 6.000 2.622 2.622 -0.000 0.756
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.689 5.689 -0.000 -0.378
63 Cu 1 11.000 5.689 5.689 0.000 -0.378
64 Cu 1 11.000 5.689 5.689 -0.000 -0.378
65 O 2 6.000 2.622 2.622 0.000 0.756
66 O 2 6.000 2.622 2.622 -0.000 0.756
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.689 5.689 -0.000 -0.378
69 Cu 1 11.000 5.689 5.689 0.000 -0.378
70 Cu 1 11.000 5.689 5.689 0.000 -0.378
71 O 2 6.000 2.622 2.622 -0.000 0.756
72 O 2 6.000 2.622 2.622 0.000 0.756
73 Cu 1 11.000 5.689 5.689 -0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 0.000 -0.378
77 O 2 6.000 2.622 2.622 0.000 0.756
78 O 2 6.000 2.622 2.622 0.000 0.756
79 Cu 1 11.000 5.689 5.689 0.000 -0.378
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 0.000 -0.378
83 O 2 6.000 2.622 2.622 -0.000 0.756
84 O 2 6.000 2.622 2.622 -0.000 0.756
85 Cu 1 11.000 5.689 5.689 0.000 -0.378
86 Cu 1 11.000 5.689 5.689 -0.000 -0.378
87 Cu 1 11.000 5.689 5.689 0.000 -0.378
88 Cu 1 11.000 5.689 5.689 -0.000 -0.378
89 O 2 6.000 2.622 2.622 0.000 0.756
90 O 2 6.000 2.622 2.622 -0.000 0.756
91 Cu 1 11.000 5.689 5.689 0.000 -0.378
92 Cu 1 11.000 5.689 5.689 -0.000 -0.378
93 Cu 1 11.000 5.689 5.689 0.000 -0.378
94 Cu 1 11.000 5.689 5.689 0.000 -0.378
95 O 2 6.000 2.622 2.622 0.000 0.756
96 O 2 6.000 2.622 2.622 0.000 0.756
97 Cu 1 11.000 5.689 5.689 0.000 -0.378
98 Cu 1 11.000 5.689 5.689 0.000 -0.378
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.689 5.689 -0.000 -0.378
101 O 2 6.000 2.622 2.622 -0.000 0.756
102 O 2 6.000 2.622 2.622 0.000 0.756
103 Cu 1 11.000 5.689 5.689 0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 0.000 -0.378
106 Cu 1 11.000 5.689 5.689 -0.000 -0.378
107 O 2 6.000 2.622 2.622 -0.000 0.756
108 O 2 6.000 2.622 2.622 -0.000 0.756
109 Cu 1 11.000 5.689 5.689 0.000 -0.378
110 Cu 1 11.000 5.689 5.689 -0.000 -0.378
111 Cu 1 11.000 5.689 5.689 0.000 -0.378
112 Cu 1 11.000 5.689 5.689 0.000 -0.378
113 O 2 6.000 2.622 2.622 0.000 0.756
114 O 2 6.000 2.622 2.622 0.000 0.756
115 Cu 1 11.000 5.689 5.689 0.000 -0.378
116 Cu 1 11.000 5.689 5.689 -0.000 -0.378
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 0.000 -0.378
119 O 2 6.000 2.622 2.622 0.000 0.756
120 O 2 6.000 2.622 2.622 0.000 0.756
121 Cu 1 11.000 5.689 5.689 -0.000 -0.378
122 Cu 1 11.000 5.689 5.689 -0.000 -0.378
123 Cu 1 11.000 5.689 5.689 0.000 -0.378
124 Cu 1 11.000 5.689 5.689 0.000 -0.378
125 O 2 6.000 2.622 2.622 -0.000 0.756
126 O 2 6.000 2.622 2.622 0.000 0.756
127 Cu 1 11.000 5.689 5.689 0.000 -0.378
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 0.000 -0.378
130 Cu 1 11.000 5.689 5.689 0.000 -0.378
131 O 2 6.000 2.622 2.622 -0.000 0.756
132 O 2 6.000 2.622 2.622 0.000 0.756
133 Cu 1 11.000 5.689 5.689 -0.000 -0.378
134 Cu 1 11.000 5.689 5.689 -0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.378
137 O 2 6.000 2.622 2.622 -0.000 0.756
138 O 2 6.000 2.622 2.622 -0.000 0.756
139 Cu 1 11.000 5.689 5.689 -0.000 -0.378
140 Cu 1 11.000 5.689 5.689 -0.000 -0.378
141 Cu 1 11.000 5.689 5.689 0.000 -0.378
142 Cu 1 11.000 5.689 5.689 0.000 -0.378
143 O 2 6.000 2.622 2.622 -0.000 0.756
144 O 2 6.000 2.622 2.622 0.000 0.756
145 Cu 1 11.000 5.689 5.689 -0.000 -0.378
146 Cu 1 11.000 5.689 5.689 0.000 -0.378
147 Cu 1 11.000 5.689 5.689 0.000 -0.378
148 Cu 1 11.000 5.689 5.689 -0.000 -0.378
149 O 2 6.000 2.622 2.622 -0.000 0.756
150 O 2 6.000 2.622 2.622 -0.000 0.756
151 Cu 1 11.000 5.689 5.689 -0.000 -0.378
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 Cu 1 11.000 5.689 5.689 0.000 -0.378
154 Cu 1 11.000 5.689 5.689 -0.000 -0.378
155 O 2 6.000 2.622 2.622 0.000 0.756
156 O 2 6.000 2.622 2.622 -0.000 0.756
157 Cu 1 11.000 5.689 5.689 -0.000 -0.378
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.689 5.689 0.000 -0.378
160 Cu 1 11.000 5.689 5.689 -0.000 -0.378
161 O 2 6.000 2.622 2.622 -0.000 0.756
162 O 2 6.000 2.622 2.622 0.000 0.756
163 Cu 1 11.000 5.689 5.689 -0.000 -0.378
164 Cu 1 11.000 5.689 5.689 -0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.378
166 Cu 1 11.000 5.689 5.689 -0.000 -0.378
167 O 2 6.000 2.622 2.622 -0.000 0.756
168 O 2 6.000 2.622 2.622 -0.000 0.756
169 Cu 1 11.000 5.689 5.689 -0.000 -0.378
170 Cu 1 11.000 5.689 5.689 0.000 -0.378
171 Cu 1 11.000 5.689 5.689 0.000 -0.378
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.622 2.622 -0.000 0.756
174 O 2 6.000 2.622 2.622 -0.000 0.756
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.689 5.689 0.000 -0.378
177 Cu 1 11.000 5.689 5.689 0.000 -0.378
178 Cu 1 11.000 5.689 5.689 -0.000 -0.378
179 O 2 6.000 2.622 2.622 -0.000 0.756
180 O 2 6.000 2.622 2.622 -0.000 0.756
181 Cu 1 11.000 5.689 5.689 0.000 -0.378
182 Cu 1 11.000 5.689 5.689 0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.622 2.622 -0.000 0.756
186 O 2 6.000 2.622 2.622 0.000 0.756
187 Cu 1 11.000 5.689 5.689 -0.000 -0.378
188 Cu 1 11.000 5.689 5.689 0.000 -0.378
189 Cu 1 11.000 5.689 5.689 0.000 -0.378
190 Cu 1 11.000 5.689 5.689 -0.000 -0.378
191 O 2 6.000 2.622 2.622 0.000 0.756
192 O 2 6.000 2.622 2.622 0.000 0.756
193 Cu 1 11.000 5.689 5.689 0.000 -0.378
194 Cu 1 11.000 5.689 5.689 0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 -0.000 -0.378
197 O 2 6.000 2.622 2.622 0.000 0.756
198 O 2 6.000 2.622 2.622 -0.000 0.756
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.689 5.689 -0.000 -0.378
201 Cu 1 11.000 5.689 5.689 0.000 -0.378
202 Cu 1 11.000 5.689 5.689 -0.000 -0.378
203 O 2 6.000 2.622 2.622 -0.000 0.756
204 O 2 6.000 2.622 2.622 -0.000 0.756
205 Cu 1 11.000 5.689 5.689 0.000 -0.378
206 Cu 1 11.000 5.689 5.689 -0.000 -0.378
207 Cu 1 11.000 5.689 5.689 0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.378
209 O 2 6.000 2.622 2.622 0.000 0.756
210 O 2 6.000 2.622 2.622 -0.000 0.756
211 Cu 1 11.000 5.689 5.689 0.000 -0.378
212 Cu 1 11.000 5.689 5.689 -0.000 -0.378
213 Cu 1 11.000 5.689 5.689 0.000 -0.378
214 Cu 1 11.000 5.689 5.689 -0.000 -0.378
215 O 2 6.000 2.622 2.622 -0.000 0.756
216 O 2 6.000 2.622 2.622 -0.000 0.756
217 Cu 1 11.000 5.689 5.689 -0.000 -0.378
218 Cu 1 11.000 5.689 5.689 0.000 -0.378
219 Cu 1 11.000 5.689 5.689 0.000 -0.378
220 Cu 1 11.000 5.689 5.689 0.000 -0.378
221 O 2 6.000 2.622 2.622 0.000 0.756
222 O 2 6.000 2.622 2.622 0.000 0.756
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.378
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.689 5.689 0.000 -0.378
227 O 2 6.000 2.622 2.622 0.000 0.756
228 O 2 6.000 2.622 2.622 0.000 0.756
229 Cu 1 11.000 5.689 5.689 -0.000 -0.378
230 Cu 1 11.000 5.689 5.689 -0.000 -0.378
231 Cu 1 11.000 5.689 5.689 0.000 -0.378
232 Cu 1 11.000 5.689 5.689 -0.000 -0.378
233 O 2 6.000 2.622 2.622 0.000 0.756
234 O 2 6.000 2.622 2.622 -0.000 0.756
235 Cu 1 11.000 5.689 5.689 -0.000 -0.378
236 Cu 1 11.000 5.689 5.689 -0.000 -0.378
237 Cu 1 11.000 5.689 5.689 0.000 -0.378
238 Cu 1 11.000 5.689 5.689 -0.000 -0.378
239 O 2 6.000 2.622 2.622 0.000 0.756
240 O 2 6.000 2.622 2.622 -0.000 0.756
241 Cu 1 11.000 5.689 5.689 -0.000 -0.378
242 Cu 1 11.000 5.689 5.689 0.000 -0.378
243 Cu 1 11.000 5.689 5.689 0.000 -0.378
244 Cu 1 11.000 5.689 5.689 0.000 -0.378
245 O 2 6.000 2.622 2.622 -0.000 0.756
246 O 2 6.000 2.622 2.622 -0.000 0.756
247 Cu 1 11.000 5.689 5.689 -0.000 -0.378
248 Cu 1 11.000 5.689 5.689 0.000 -0.378
249 Cu 1 11.000 5.689 5.689 0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.622 2.622 0.000 0.756
252 O 2 6.000 2.622 2.622 0.000 0.756
253 Cu 1 11.000 5.689 5.689 -0.000 -0.378
254 Cu 1 11.000 5.689 5.689 0.000 -0.378
255 Cu 1 11.000 5.689 5.689 0.000 -0.378
256 Cu 1 11.000 5.689 5.689 -0.000 -0.378
257 O 2 6.000 2.622 2.622 0.000 0.756
258 O 2 6.000 2.622 2.622 -0.000 0.756
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.689 5.689 0.000 -0.378
262 Cu 1 11.000 5.689 5.689 -0.000 -0.378
263 O 2 6.000 2.622 2.622 -0.000 0.756
264 O 2 6.000 2.622 2.622 -0.000 0.756
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.689 5.689 -0.000 -0.378
269 O 2 6.000 2.622 2.622 -0.000 0.756
270 O 2 6.000 2.622 2.622 -0.000 0.756
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.378
273 Cu 1 11.000 5.689 5.689 0.000 -0.378
274 Cu 1 11.000 5.689 5.689 -0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.756
276 O 2 6.000 2.622 2.622 -0.000 0.756
277 Cu 1 11.000 5.689 5.689 0.000 -0.378
278 Cu 1 11.000 5.689 5.689 0.000 -0.378
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 -0.000 -0.378
281 O 2 6.000 2.622 2.622 0.000 0.756
282 O 2 6.000 2.622 2.622 -0.000 0.756
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.689 5.689 0.000 -0.378
285 Cu 1 11.000 5.689 5.689 0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.622 2.622 0.000 0.756
288 O 2 6.000 2.622 2.622 -0.000 0.756
289 Cu 1 11.000 5.689 5.689 0.000 -0.378
290 Cu 1 11.000 5.689 5.689 0.000 -0.378
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.689 5.689 0.000 -0.378
293 O 2 6.000 2.622 2.622 0.000 0.756
294 O 2 6.000 2.622 2.622 0.000 0.756
295 Cu 1 11.000 5.689 5.689 0.000 -0.378
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.689 5.689 0.000 -0.378
299 O 2 6.000 2.622 2.622 0.000 0.756
300 O 2 6.000 2.622 2.622 0.000 0.756
301 Cu 1 11.000 5.689 5.689 0.000 -0.378
302 Cu 1 11.000 5.689 5.689 -0.000 -0.378
303 Cu 1 11.000 5.689 5.689 -0.000 -0.378
304 Cu 1 11.000 5.689 5.689 0.000 -0.378
305 O 2 6.000 2.622 2.622 -0.000 0.756
306 O 2 6.000 2.622 2.622 -0.000 0.756
307 Cu 1 11.000 5.689 5.689 0.000 -0.378
308 Cu 1 11.000 5.689 5.689 -0.000 -0.378
309 Cu 1 11.000 5.689 5.689 -0.000 -0.378
310 Cu 1 11.000 5.689 5.689 0.000 -0.378
311 O 2 6.000 2.622 2.622 0.000 0.756
312 O 2 6.000 2.622 2.622 0.000 0.756
313 Cu 1 11.000 5.689 5.689 -0.000 -0.378
314 Cu 1 11.000 5.689 5.689 0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.378
316 Cu 1 11.000 5.689 5.689 0.000 -0.378
317 O 2 6.000 2.622 2.622 0.000 0.756
318 O 2 6.000 2.622 2.622 0.000 0.756
319 Cu 1 11.000 5.689 5.689 -0.000 -0.378
320 Cu 1 11.000 5.689 5.689 -0.000 -0.378
321 Cu 1 11.000 5.689 5.689 0.000 -0.378
322 Cu 1 11.000 5.689 5.689 0.000 -0.378
323 O 2 6.000 2.622 2.622 0.000 0.756
324 O 2 6.000 2.622 2.622 -0.000 0.756
325 Cu 1 11.000 5.689 5.689 -0.000 -0.378
326 Cu 1 11.000 5.689 5.689 -0.000 -0.378
327 Cu 1 11.000 5.689 5.689 0.000 -0.378
328 Cu 1 11.000 5.689 5.689 0.000 -0.378
329 O 2 6.000 2.622 2.622 0.000 0.756
330 O 2 6.000 2.622 2.622 -0.000 0.756
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 -0.000 -0.378
333 Cu 1 11.000 5.689 5.689 0.000 -0.378
334 Cu 1 11.000 5.689 5.689 0.000 -0.378
335 O 2 6.000 2.622 2.622 -0.000 0.756
336 O 2 6.000 2.622 2.622 -0.000 0.756
337 Cu 1 11.000 5.689 5.689 -0.000 -0.378
338 Cu 1 11.000 5.689 5.689 0.000 -0.378
339 Cu 1 11.000 5.689 5.689 0.000 -0.378
340 Cu 1 11.000 5.689 5.689 0.000 -0.378
341 O 2 6.000 2.622 2.622 -0.000 0.756
342 O 2 6.000 2.622 2.622 0.000 0.756
343 Cu 1 11.000 5.689 5.689 -0.000 -0.378
344 Cu 1 11.000 5.689 5.689 0.000 -0.378
345 Cu 1 11.000 5.689 5.689 0.000 -0.378
346 Cu 1 11.000 5.689 5.689 0.000 -0.378
347 O 2 6.000 2.622 2.622 -0.000 0.756
348 O 2 6.000 2.622 2.622 0.000 0.756
349 Cu 1 11.000 5.689 5.689 -0.000 -0.378
350 Cu 1 11.000 5.689 5.689 -0.000 -0.378
351 Cu 1 11.000 5.689 5.689 0.000 -0.378
352 Cu 1 11.000 5.689 5.689 -0.000 -0.378
353 O 2 6.000 2.622 2.622 0.000 0.756
354 O 2 6.000 2.622 2.622 -0.000 0.756
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.689 5.689 0.000 -0.378
358 Cu 1 11.000 5.689 5.689 0.000 -0.378
359 O 2 6.000 2.622 2.622 -0.000 0.756
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 -0.000 -0.378
362 Cu 1 11.000 5.689 5.689 0.000 -0.378
363 Cu 1 11.000 5.689 5.689 -0.000 -0.378
364 Cu 1 11.000 5.689 5.689 0.000 -0.378
365 O 2 6.000 2.622 2.622 -0.000 0.756
366 O 2 6.000 2.622 2.622 -0.000 0.756
367 Cu 1 11.000 5.689 5.689 0.000 -0.378
368 Cu 1 11.000 5.689 5.689 -0.000 -0.378
369 Cu 1 11.000 5.689 5.689 -0.000 -0.378
370 Cu 1 11.000 5.689 5.689 0.000 -0.378
371 O 2 6.000 2.622 2.622 0.000 0.756
372 O 2 6.000 2.622 2.622 0.000 0.756
373 Cu 1 11.000 5.689 5.689 0.000 -0.378
374 Cu 1 11.000 5.689 5.689 -0.000 -0.378
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.689 5.689 -0.000 -0.378
377 O 2 6.000 2.622 2.622 0.000 0.756
378 O 2 6.000 2.622 2.622 0.000 0.756
379 Cu 1 11.000 5.689 5.689 0.000 -0.378
380 Cu 1 11.000 5.689 5.689 0.000 -0.378
381 Cu 1 11.000 5.689 5.689 0.000 -0.378
382 Cu 1 11.000 5.689 5.689 0.000 -0.378
383 O 2 6.000 2.622 2.622 0.000 0.756
384 O 2 6.000 2.622 2.622 0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.599072836072082
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -14340.5990728361
Internal Pressure [bar] = 483.8255943395
Real energy change = 0.1751047096
Predicted change in energy = -0.0030142231
Scaling factor = 0.5653827623
Step size = 0.0760560363
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 357.580
Convergence check :
Max. step size = 0.0760560363
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0038745858
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0013315719
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000999034
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 383.8255943395
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume [angstrom^3]: 4803.240
CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873
CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873
CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 412288 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2416256
PW_GRID| Information for grid number 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3216E-02 Volume (a.u.^3) 32413.8715
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 18
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32413.8715
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 19
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8684E-01 Volume (a.u.^3) 32413.8715
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 20
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32413.8715
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 18
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 19
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 20
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 60.6 0.00001212 -14340.6418396748 -1.43E+04
2 OT DIIS 0.15E+00 13.8 0.00000831 -14340.6301706247 1.17E-02
3 OT DIIS 0.15E+00 16.0 0.00000677 -14340.6184322791 1.17E-02
4 OT DIIS 0.15E+00 14.3 0.00000484 -14340.5996784275 1.88E-02
5 OT DIIS 0.15E+00 15.8 0.00000367 -14340.6009280062 -1.25E-03
6 OT DIIS 0.15E+00 14.2 0.00000272 -14340.6080450874 -7.12E-03
7 OT DIIS 0.15E+00 15.9 0.00000219 -14340.6102213305 -2.18E-03
8 OT DIIS 0.15E+00 14.1 0.00000150 -14340.6096602743 5.61E-04
9 OT DIIS 0.15E+00 16.5 0.00000129 -14340.6090531076 6.07E-04
10 OT DIIS 0.15E+00 14.2 0.00000096 -14340.6080148428 1.04E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -3583.9995025847 0.0004974153
Core density on regular grids: 3583.9999684773 -0.0000315227
Total charge density on r-space grids: 0.0004658927
Total charge density g-space grids: 0.0004658927
Overlap energy of the core charge distribution: 0.00003283812774
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.38467505857079
Hartree energy: 2736.18119028562069
Exchange-correlation energy: -2446.63022857193937
Dispersion energy: -3.54541798794230
DFT+U energy: 20.46618301956936
Total energy: -14340.60801484277363
Integrated absolute spin density : 0.0027011758
Ideal and single determinant S**2 : 0.000000 0.000002
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381479 5.381476 0.237045 0.000003
2 Cu 1 5.381540 5.381534 0.236926 0.000006
3 Cu 1 5.381571 5.381570 0.236859 0.000002
4 Cu 1 5.381406 5.381418 0.237176 -0.000013
5 O 2 3.237038 3.237038 -0.474076 -0.000001
6 O 2 3.237068 3.237071 -0.474139 -0.000004
7 Cu 1 5.381365 5.381369 0.237266 -0.000004
8 Cu 1 5.381660 5.381651 0.236689 0.000008
9 Cu 1 5.381535 5.381533 0.236932 0.000002
10 Cu 1 5.381424 5.381428 0.237149 -0.000004
11 O 2 3.237041 3.237037 -0.474079 0.000004
12 O 2 3.237031 3.237032 -0.474063 -0.000001
13 Cu 1 5.381293 5.381301 0.237407 -0.000008
14 Cu 1 5.381642 5.381637 0.236722 0.000005
15 Cu 1 5.381568 5.381566 0.236867 0.000002
16 Cu 1 5.381450 5.381452 0.237098 -0.000001
17 O 2 3.237002 3.237002 -0.474004 -0.000000
18 O 2 3.237033 3.237031 -0.474064 0.000001
19 Cu 1 5.381461 5.381460 0.237079 0.000001
20 Cu 1 5.381590 5.381587 0.236824 0.000003
21 Cu 1 5.381586 5.381584 0.236829 0.000002
22 Cu 1 5.381360 5.381366 0.237274 -0.000006
23 O 2 3.237025 3.237028 -0.474053 -0.000003
24 O 2 3.237028 3.237032 -0.474060 -0.000004
25 Cu 1 5.381654 5.381644 0.236702 0.000010
26 Cu 1 5.381480 5.381477 0.237043 0.000003
27 Cu 1 5.381452 5.381455 0.237093 -0.000003
28 Cu 1 5.381419 5.381423 0.237158 -0.000004
29 O 2 3.237055 3.237054 -0.474109 0.000002
30 O 2 3.237020 3.237025 -0.474045 -0.000006
31 Cu 1 5.381568 5.381565 0.236867 0.000003
32 Cu 1 5.381570 5.381564 0.236865 0.000006
33 Cu 1 5.381362 5.381368 0.237270 -0.000006
34 Cu 1 5.381523 5.381530 0.236947 -0.000007
35 O 2 3.237048 3.237048 -0.474095 -0.000000
36 O 2 3.237012 3.237011 -0.474023 0.000001
37 Cu 1 5.381552 5.381549 0.236900 0.000003
38 Cu 1 5.381634 5.381628 0.236738 0.000005
39 Cu 1 5.381335 5.381344 0.237321 -0.000009
40 Cu 1 5.381483 5.381483 0.237034 -0.000000
41 O 2 3.237026 3.237029 -0.474055 -0.000003
42 O 2 3.237012 3.237012 -0.474023 0.000000
43 Cu 1 5.381643 5.381632 0.236725 0.000012
44 Cu 1 5.381515 5.381516 0.236969 -0.000001
45 Cu 1 5.381450 5.381456 0.237094 -0.000005
46 Cu 1 5.381404 5.381409 0.237187 -0.000004
47 O 2 3.237048 3.237049 -0.474097 -0.000002
48 O 2 3.237021 3.237025 -0.474046 -0.000004
49 Cu 1 5.381725 5.381714 0.236561 0.000011
50 Cu 1 5.381463 5.381461 0.237076 0.000002
51 Cu 1 5.381321 5.381326 0.237353 -0.000005
52 Cu 1 5.381431 5.381438 0.237131 -0.000007
53 O 2 3.237016 3.237015 -0.474031 0.000001
54 O 2 3.237053 3.237052 -0.474105 0.000001
55 Cu 1 5.381631 5.381624 0.236745 0.000006
56 Cu 1 5.381505 5.381502 0.236993 0.000003
57 Cu 1 5.381291 5.381296 0.237413 -0.000006
58 Cu 1 5.381557 5.381561 0.236882 -0.000004
59 O 2 3.237024 3.237025 -0.474049 -0.000001
60 O 2 3.237018 3.237017 -0.474035 0.000000
61 Cu 1 5.381583 5.381578 0.236839 0.000004
62 Cu 1 5.381581 5.381575 0.236845 0.000006
63 Cu 1 5.381261 5.381273 0.237467 -0.000012
64 Cu 1 5.381615 5.381611 0.236774 0.000004
65 O 2 3.237015 3.237017 -0.474032 -0.000003
66 O 2 3.236964 3.236967 -0.473931 -0.000003
67 Cu 1 5.381694 5.381685 0.236621 0.000008
68 Cu 1 5.381509 5.381506 0.236985 0.000003
69 Cu 1 5.381298 5.381308 0.237394 -0.000010
70 Cu 1 5.381445 5.381445 0.237110 -0.000000
71 O 2 3.237030 3.237031 -0.474060 -0.000001
72 O 2 3.237031 3.237031 -0.474062 0.000000
73 Cu 1 5.381569 5.381567 0.236864 0.000002
74 Cu 1 5.381561 5.381556 0.236883 0.000005
75 Cu 1 5.381498 5.381498 0.237004 0.000001
76 Cu 1 5.381344 5.381350 0.237305 -0.000006
77 O 2 3.237035 3.237036 -0.474071 -0.000001
78 O 2 3.237027 3.237029 -0.474057 -0.000002
79 Cu 1 5.381413 5.381411 0.237175 0.000002
80 Cu 1 5.381607 5.381601 0.236792 0.000005
81 Cu 1 5.381488 5.381490 0.237021 -0.000002
82 Cu 1 5.381509 5.381510 0.236981 -0.000001
83 O 2 3.237026 3.237027 -0.474053 -0.000001
84 O 2 3.237002 3.237004 -0.474006 -0.000002
85 Cu 1 5.381317 5.381323 0.237360 -0.000007
86 Cu 1 5.381612 5.381606 0.236782 0.000005
87 Cu 1 5.381497 5.381499 0.237004 -0.000002
88 Cu 1 5.381551 5.381549 0.236900 0.000002
89 O 2 3.237001 3.237000 -0.474000 0.000001
90 O 2 3.237009 3.237007 -0.474016 0.000001
91 Cu 1 5.381489 5.381487 0.237024 0.000002
92 Cu 1 5.381600 5.381593 0.236807 0.000008
93 Cu 1 5.381515 5.381515 0.236970 0.000001
94 Cu 1 5.381386 5.381393 0.237221 -0.000007
95 O 2 3.237013 3.237017 -0.474030 -0.000004
96 O 2 3.236992 3.236992 -0.473983 0.000000
97 Cu 1 5.381500 5.381498 0.237002 0.000002
98 Cu 1 5.381561 5.381557 0.236882 0.000004
99 Cu 1 5.381483 5.381485 0.237032 -0.000003
100 Cu 1 5.381451 5.381452 0.237097 -0.000002
101 O 2 3.237029 3.237028 -0.474057 0.000001
102 O 2 3.237043 3.237046 -0.474089 -0.000002
103 Cu 1 5.381401 5.381403 0.237196 -0.000001
104 Cu 1 5.381609 5.381601 0.236789 0.000008
105 Cu 1 5.381479 5.381485 0.237036 -0.000005
106 Cu 1 5.381513 5.381512 0.236975 0.000001
107 O 2 3.237006 3.237003 -0.474009 0.000003
108 O 2 3.236979 3.236978 -0.473957 0.000001
109 Cu 1 5.381392 5.381394 0.237214 -0.000002
110 Cu 1 5.381595 5.381593 0.236812 0.000003
111 Cu 1 5.381469 5.381471 0.237060 -0.000001
112 Cu 1 5.381471 5.381471 0.237058 0.000001
113 O 2 3.236992 3.236992 -0.473983 -0.000000
114 O 2 3.237006 3.237007 -0.474014 -0.000001
115 Cu 1 5.381505 5.381505 0.236990 0.000001
116 Cu 1 5.381559 5.381553 0.236888 0.000005
117 Cu 1 5.381452 5.381455 0.237093 -0.000003
118 Cu 1 5.381439 5.381439 0.237121 0.000000
119 O 2 3.237023 3.237023 -0.474046 -0.000000
120 O 2 3.237017 3.237020 -0.474038 -0.000003
121 Cu 1 5.381600 5.381595 0.236805 0.000005
122 Cu 1 5.381504 5.381500 0.236997 0.000004
123 Cu 1 5.381376 5.381382 0.237243 -0.000006
124 Cu 1 5.381500 5.381502 0.236998 -0.000003
125 O 2 3.237051 3.237047 -0.474099 0.000004
126 O 2 3.237008 3.237008 -0.474016 -0.000000
127 Cu 1 5.381547 5.381543 0.236910 0.000004
128 Cu 1 5.381544 5.381539 0.236917 0.000005
129 Cu 1 5.381357 5.381362 0.237281 -0.000005
130 Cu 1 5.381562 5.381563 0.236875 -0.000001
131 O 2 3.237008 3.237008 -0.474016 0.000000
132 O 2 3.236975 3.236976 -0.473951 -0.000001
133 Cu 1 5.381611 5.381606 0.236783 0.000005
134 Cu 1 5.381563 5.381556 0.236881 0.000007
135 Cu 1 5.381307 5.381315 0.237378 -0.000009
136 Cu 1 5.381425 5.381425 0.237150 -0.000000
137 O 2 3.236965 3.236968 -0.473933 -0.000003
138 O 2 3.237004 3.237002 -0.474006 0.000001
139 Cu 1 5.381641 5.381632 0.236727 0.000008
140 Cu 1 5.381537 5.381533 0.236930 0.000004
141 Cu 1 5.381376 5.381385 0.237239 -0.000009
142 Cu 1 5.381442 5.381443 0.237115 -0.000001
143 O 2 3.237046 3.237046 -0.474091 0.000000
144 O 2 3.237007 3.237009 -0.474015 -0.000002
145 Cu 1 5.381727 5.381715 0.236558 0.000011
146 Cu 1 5.381459 5.381455 0.237085 0.000004
147 Cu 1 5.381238 5.381252 0.237510 -0.000013
148 Cu 1 5.381515 5.381517 0.236967 -0.000002
149 O 2 3.237016 3.237017 -0.474033 -0.000001
150 O 2 3.236998 3.236997 -0.473995 0.000001
151 Cu 1 5.381642 5.381629 0.236729 0.000012
152 Cu 1 5.381390 5.381389 0.237221 0.000001
153 Cu 1 5.381307 5.381318 0.237375 -0.000011
154 Cu 1 5.381601 5.381603 0.236796 -0.000002
155 O 2 3.236990 3.236992 -0.473982 -0.000003
156 O 2 3.237008 3.237008 -0.474016 0.000000
157 Cu 1 5.381649 5.381644 0.236707 0.000005
158 Cu 1 5.381455 5.381451 0.237094 0.000003
159 Cu 1 5.381216 5.381229 0.237555 -0.000013
160 Cu 1 5.381589 5.381581 0.236831 0.000008
161 O 2 3.237007 3.237008 -0.474015 -0.000001
162 O 2 3.237013 3.237014 -0.474027 -0.000001
163 Cu 1 5.381735 5.381726 0.236539 0.000009
164 Cu 1 5.381442 5.381436 0.237122 0.000005
165 Cu 1 5.381213 5.381228 0.237559 -0.000015
166 Cu 1 5.381523 5.381521 0.236956 0.000002
167 O 2 3.237017 3.237015 -0.474031 0.000002
168 O 2 3.237023 3.237022 -0.474045 0.000001
169 Cu 1 5.381610 5.381603 0.236788 0.000007
170 Cu 1 5.381532 5.381533 0.236934 -0.000001
171 Cu 1 5.381354 5.381360 0.237286 -0.000006
172 Cu 1 5.381527 5.381525 0.236947 0.000002
173 O 2 3.236988 3.236992 -0.473980 -0.000004
174 O 2 3.237002 3.237003 -0.474006 -0.000001
175 Cu 1 5.381485 5.381480 0.237035 0.000004
176 Cu 1 5.381501 5.381501 0.236998 0.000000
177 Cu 1 5.381444 5.381450 0.237106 -0.000006
178 Cu 1 5.381591 5.381585 0.236824 0.000006
179 O 2 3.237009 3.237009 -0.474018 -0.000000
180 O 2 3.237003 3.237004 -0.474007 -0.000002
181 Cu 1 5.381449 5.381450 0.237101 -0.000000
182 Cu 1 5.381473 5.381471 0.237056 0.000002
183 Cu 1 5.381447 5.381451 0.237102 -0.000004
184 Cu 1 5.381583 5.381577 0.236839 0.000006
185 O 2 3.237029 3.237029 -0.474058 -0.000000
186 O 2 3.236982 3.236984 -0.473966 -0.000002
187 Cu 1 5.381601 5.381599 0.236800 0.000001
188 Cu 1 5.381498 5.381497 0.237006 0.000001
189 Cu 1 5.381344 5.381351 0.237305 -0.000008
190 Cu 1 5.381526 5.381519 0.236954 0.000007
191 O 2 3.236983 3.236983 -0.473966 -0.000000
192 O 2 3.236998 3.236999 -0.473997 -0.000000
193 Cu 1 5.381554 5.381547 0.236899 0.000007
194 Cu 1 5.381478 5.381478 0.237044 0.000000
195 Cu 1 5.381475 5.381478 0.237047 -0.000003
196 Cu 1 5.381514 5.381518 0.236968 -0.000004
197 O 2 3.236979 3.236981 -0.473960 -0.000001
198 O 2 3.237031 3.237030 -0.474061 0.000000
199 Cu 1 5.381524 5.381521 0.236955 0.000003
200 Cu 1 5.381477 5.381476 0.237047 0.000001
201 Cu 1 5.381453 5.381456 0.237091 -0.000003
202 Cu 1 5.381498 5.381498 0.237004 -0.000001
203 O 2 3.236998 3.236998 -0.473995 -0.000000
204 O 2 3.237032 3.237030 -0.474062 0.000001
205 Cu 1 5.381492 5.381492 0.237016 0.000000
206 Cu 1 5.381565 5.381561 0.236874 0.000004
207 Cu 1 5.381384 5.381390 0.237227 -0.000006
208 Cu 1 5.381542 5.381540 0.236918 0.000002
209 O 2 3.237037 3.237038 -0.474075 -0.000001
210 O 2 3.236973 3.236973 -0.473947 0.000000
211 Cu 1 5.381501 5.381498 0.237000 0.000003
212 Cu 1 5.381565 5.381562 0.236873 0.000003
213 Cu 1 5.381399 5.381408 0.237193 -0.000009
214 Cu 1 5.381519 5.381515 0.236966 0.000004
215 O 2 3.236984 3.236984 -0.473968 0.000000
216 O 2 3.237036 3.237037 -0.474072 -0.000001
217 Cu 1 5.381632 5.381625 0.236743 0.000008
218 Cu 1 5.381482 5.381480 0.237038 0.000002
219 Cu 1 5.381409 5.381416 0.237174 -0.000007
220 Cu 1 5.381486 5.381487 0.237026 -0.000001
221 O 2 3.237016 3.237016 -0.474032 0.000000
222 O 2 3.237004 3.237004 -0.474008 0.000000
223 Cu 1 5.381635 5.381629 0.236735 0.000006
224 Cu 1 5.381480 5.381476 0.237044 0.000004
225 Cu 1 5.381329 5.381337 0.237334 -0.000007
226 Cu 1 5.381481 5.381479 0.237039 0.000002
227 O 2 3.236997 3.236999 -0.473997 -0.000002
228 O 2 3.236996 3.236998 -0.473994 -0.000002
229 Cu 1 5.381635 5.381629 0.236736 0.000007
230 Cu 1 5.381591 5.381583 0.236825 0.000008
231 Cu 1 5.381206 5.381220 0.237574 -0.000014
232 Cu 1 5.381497 5.381494 0.237009 0.000003
233 O 2 3.236987 3.236988 -0.473975 -0.000001
234 O 2 3.236998 3.237000 -0.473998 -0.000001
235 Cu 1 5.381641 5.381636 0.236722 0.000005
236 Cu 1 5.381528 5.381523 0.236950 0.000005
237 Cu 1 5.381287 5.381296 0.237417 -0.000009
238 Cu 1 5.381504 5.381503 0.236993 0.000000
239 O 2 3.236995 3.236996 -0.473992 -0.000001
240 O 2 3.237024 3.237026 -0.474051 -0.000002
241 Cu 1 5.381689 5.381673 0.236638 0.000016
242 Cu 1 5.381421 5.381420 0.237159 0.000001
243 Cu 1 5.381348 5.381359 0.237293 -0.000012
244 Cu 1 5.381453 5.381454 0.237093 -0.000002
245 O 2 3.236983 3.236984 -0.473967 -0.000001
246 O 2 3.237012 3.237013 -0.474025 -0.000001
247 Cu 1 5.381649 5.381637 0.236714 0.000011
248 Cu 1 5.381377 5.381375 0.237248 0.000002
249 Cu 1 5.381348 5.381359 0.237293 -0.000011
250 Cu 1 5.381507 5.381504 0.236989 0.000004
251 O 2 3.236971 3.236971 -0.473942 -0.000000
252 O 2 3.237001 3.237004 -0.474005 -0.000003
253 Cu 1 5.381659 5.381655 0.236686 0.000005
254 Cu 1 5.381448 5.381446 0.237106 0.000002
255 Cu 1 5.381179 5.381194 0.237627 -0.000014
256 Cu 1 5.381602 5.381595 0.236803 0.000007
257 O 2 3.237007 3.237006 -0.474012 0.000001
258 O 2 3.237023 3.237022 -0.474045 0.000001
259 Cu 1 5.381692 5.381682 0.236626 0.000011
260 Cu 1 5.381525 5.381521 0.236954 0.000003
261 Cu 1 5.381198 5.381213 0.237589 -0.000015
262 Cu 1 5.381540 5.381536 0.236924 0.000004
263 O 2 3.236968 3.236969 -0.473937 -0.000001
264 O 2 3.236997 3.236997 -0.473994 -0.000001
265 Cu 1 5.381630 5.381623 0.236747 0.000007
266 Cu 1 5.381431 5.381435 0.237134 -0.000004
267 Cu 1 5.381484 5.381490 0.237025 -0.000006
268 Cu 1 5.381491 5.381491 0.237018 -0.000000
269 O 2 3.236987 3.236986 -0.473972 0.000001
270 O 2 3.236991 3.236989 -0.473980 0.000002
271 Cu 1 5.381556 5.381551 0.236893 0.000005
272 Cu 1 5.381363 5.381362 0.237275 0.000001
273 Cu 1 5.381487 5.381493 0.237020 -0.000005
274 Cu 1 5.381540 5.381536 0.236923 0.000004
275 O 2 3.237047 3.237045 -0.474092 0.000002
276 O 2 3.236987 3.236987 -0.473974 0.000000
277 Cu 1 5.381482 5.381483 0.237035 -0.000001
278 Cu 1 5.381474 5.381478 0.237048 -0.000004
279 Cu 1 5.381403 5.381408 0.237189 -0.000005
280 Cu 1 5.381614 5.381607 0.236779 0.000008
281 O 2 3.237035 3.237037 -0.474072 -0.000001
282 O 2 3.236951 3.236950 -0.473901 0.000002
283 Cu 1 5.381559 5.381556 0.236885 0.000003
284 Cu 1 5.381508 5.381509 0.236983 -0.000001
285 Cu 1 5.381385 5.381392 0.237223 -0.000007
286 Cu 1 5.381546 5.381539 0.236915 0.000007
287 O 2 3.236981 3.236981 -0.473962 -0.000001
288 O 2 3.236982 3.236982 -0.473963 -0.000000
289 Cu 1 5.381499 5.381495 0.237006 0.000004
290 Cu 1 5.381538 5.381534 0.236927 0.000004
291 Cu 1 5.381624 5.381625 0.236751 -0.000001
292 Cu 1 5.381397 5.381402 0.237200 -0.000005
293 O 2 3.237035 3.237038 -0.474073 -0.000003
294 O 2 3.237005 3.237008 -0.474013 -0.000003
295 Cu 1 5.381459 5.381459 0.237082 -0.000001
296 Cu 1 5.381588 5.381583 0.236828 0.000005
297 Cu 1 5.381551 5.381550 0.236898 0.000001
298 Cu 1 5.381440 5.381443 0.237117 -0.000004
299 O 2 3.237002 3.237005 -0.474007 -0.000004
300 O 2 3.237014 3.237014 -0.474027 -0.000000
301 Cu 1 5.381348 5.381355 0.237297 -0.000007
302 Cu 1 5.381665 5.381656 0.236679 0.000009
303 Cu 1 5.381508 5.381508 0.236984 0.000000
304 Cu 1 5.381468 5.381467 0.237065 0.000001
305 O 2 3.237029 3.237028 -0.474058 0.000001
306 O 2 3.237023 3.237025 -0.474049 -0.000002
307 Cu 1 5.381434 5.381439 0.237127 -0.000005
308 Cu 1 5.381595 5.381589 0.236817 0.000006
309 Cu 1 5.381569 5.381570 0.236860 -0.000001
310 Cu 1 5.381438 5.381441 0.237120 -0.000003
311 O 2 3.237041 3.237041 -0.474082 0.000000
312 O 2 3.237043 3.237042 -0.474086 0.000001
313 Cu 1 5.381628 5.381621 0.236751 0.000007
314 Cu 1 5.381483 5.381481 0.237035 0.000002
315 Cu 1 5.381454 5.381461 0.237085 -0.000007
316 Cu 1 5.381465 5.381467 0.237068 -0.000001
317 O 2 3.237038 3.237041 -0.474079 -0.000002
318 O 2 3.237036 3.237040 -0.474076 -0.000003
319 Cu 1 5.381621 5.381617 0.236762 0.000005
320 Cu 1 5.381556 5.381551 0.236892 0.000005
321 Cu 1 5.381331 5.381339 0.237330 -0.000007
322 Cu 1 5.381493 5.381495 0.237012 -0.000003
323 O 2 3.237029 3.237032 -0.474061 -0.000003
324 O 2 3.237031 3.237030 -0.474061 0.000001
325 Cu 1 5.381543 5.381540 0.236917 0.000003
326 Cu 1 5.381666 5.381658 0.236676 0.000008
327 Cu 1 5.381279 5.381292 0.237429 -0.000013
328 Cu 1 5.381525 5.381525 0.236950 0.000000
329 O 2 3.237010 3.237012 -0.474022 -0.000001
330 O 2 3.237015 3.237013 -0.474027 0.000002
331 Cu 1 5.381599 5.381596 0.236805 0.000004
332 Cu 1 5.381567 5.381563 0.236870 0.000003
333 Cu 1 5.381426 5.381439 0.237135 -0.000013
334 Cu 1 5.381451 5.381449 0.237101 0.000002
335 O 2 3.237012 3.237012 -0.474024 -0.000000
336 O 2 3.237048 3.237048 -0.474096 0.000000
337 Cu 1 5.381660 5.381650 0.236691 0.000010
338 Cu 1 5.381524 5.381520 0.236957 0.000004
339 Cu 1 5.381384 5.381391 0.237225 -0.000006
340 Cu 1 5.381390 5.381395 0.237215 -0.000004
341 O 2 3.237031 3.237029 -0.474060 0.000002
342 O 2 3.236984 3.236985 -0.473969 -0.000001
343 Cu 1 5.381636 5.381628 0.236735 0.000008
344 Cu 1 5.381512 5.381511 0.236977 0.000001
345 Cu 1 5.381322 5.381327 0.237351 -0.000006
346 Cu 1 5.381497 5.381501 0.237003 -0.000004
347 O 2 3.237002 3.237002 -0.474005 -0.000000
348 O 2 3.236992 3.236991 -0.473983 0.000000
349 Cu 1 5.381556 5.381555 0.236888 0.000001
350 Cu 1 5.381627 5.381621 0.236752 0.000006
351 Cu 1 5.381234 5.381246 0.237520 -0.000013
352 Cu 1 5.381559 5.381556 0.236885 0.000003
353 O 2 3.236977 3.236977 -0.473954 -0.000001
354 O 2 3.237023 3.237022 -0.474045 0.000001
355 Cu 1 5.381612 5.381605 0.236783 0.000008
356 Cu 1 5.381583 5.381576 0.236841 0.000007
357 Cu 1 5.381320 5.381331 0.237349 -0.000011
358 Cu 1 5.381456 5.381458 0.237086 -0.000002
359 O 2 3.236985 3.236986 -0.473971 -0.000000
360 O 2 3.237037 3.237037 -0.474074 -0.000000
361 Cu 1 5.381507 5.381505 0.236988 0.000002
362 Cu 1 5.381543 5.381540 0.236917 0.000003
363 Cu 1 5.381566 5.381564 0.236869 0.000002
364 Cu 1 5.381345 5.381355 0.237300 -0.000010
365 O 2 3.237023 3.237023 -0.474045 -0.000000
366 O 2 3.237014 3.237013 -0.474027 0.000001
367 Cu 1 5.381433 5.381433 0.237134 0.000001
368 Cu 1 5.381547 5.381544 0.236908 0.000003
369 Cu 1 5.381579 5.381577 0.236844 0.000001
370 Cu 1 5.381395 5.381399 0.237206 -0.000003
371 O 2 3.236987 3.236988 -0.473975 -0.000001
372 O 2 3.236994 3.236995 -0.473989 -0.000001
373 Cu 1 5.381328 5.381331 0.237341 -0.000004
374 Cu 1 5.381587 5.381582 0.236831 0.000005
375 Cu 1 5.381504 5.381505 0.236990 -0.000001
376 Cu 1 5.381523 5.381521 0.236956 0.000003
377 O 2 3.236967 3.236965 -0.473932 0.000001
378 O 2 3.237009 3.237011 -0.474020 -0.000002
379 Cu 1 5.381420 5.381421 0.237160 -0.000001
380 Cu 1 5.381631 5.381622 0.236748 0.000009
381 Cu 1 5.381511 5.381513 0.236976 -0.000002
382 Cu 1 5.381411 5.381417 0.237172 -0.000006
383 O 2 3.236987 3.236986 -0.473973 0.000001
384 O 2 3.237041 3.237043 -0.474084 -0.000002
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 0.000 -0.378
5 O 2 6.000 2.622 2.622 -0.000 0.756
6 O 2 6.000 2.622 2.622 -0.000 0.755
7 Cu 1 11.000 5.689 5.689 0.000 -0.378
8 Cu 1 11.000 5.689 5.689 -0.000 -0.378
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.689 5.689 0.000 -0.378
11 O 2 6.000 2.622 2.622 0.000 0.756
12 O 2 6.000 2.622 2.622 -0.000 0.756
13 Cu 1 11.000 5.689 5.689 0.000 -0.378
14 Cu 1 11.000 5.689 5.689 -0.000 -0.378
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 0.000 -0.378
17 O 2 6.000 2.622 2.622 0.000 0.756
18 O 2 6.000 2.622 2.622 0.000 0.756
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.689 5.689 -0.000 -0.378
21 Cu 1 11.000 5.689 5.689 -0.000 -0.378
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 O 2 6.000 2.622 2.622 -0.000 0.756
24 O 2 6.000 2.622 2.622 -0.000 0.756
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 0.000 -0.378
28 Cu 1 11.000 5.689 5.689 0.000 -0.378
29 O 2 6.000 2.622 2.622 0.000 0.755
30 O 2 6.000 2.622 2.622 -0.000 0.756
31 Cu 1 11.000 5.689 5.689 -0.000 -0.378
32 Cu 1 11.000 5.689 5.689 -0.000 -0.378
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 Cu 1 11.000 5.689 5.689 0.000 -0.378
35 O 2 6.000 2.622 2.622 0.000 0.756
36 O 2 6.000 2.622 2.622 0.000 0.756
37 Cu 1 11.000 5.689 5.689 -0.000 -0.378
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.689 5.689 0.000 -0.378
40 Cu 1 11.000 5.689 5.689 0.000 -0.378
41 O 2 6.000 2.622 2.622 -0.000 0.756
42 O 2 6.000 2.622 2.622 0.000 0.756
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.689 5.689 0.000 -0.378
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.622 2.622 -0.000 0.755
48 O 2 6.000 2.622 2.622 -0.000 0.756
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.689 5.689 -0.000 -0.378
51 Cu 1 11.000 5.689 5.689 0.000 -0.378
52 Cu 1 11.000 5.689 5.689 0.000 -0.378
53 O 2 6.000 2.622 2.622 0.000 0.756
54 O 2 6.000 2.622 2.622 0.000 0.756
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 Cu 1 11.000 5.689 5.689 -0.000 -0.378
57 Cu 1 11.000 5.689 5.689 0.000 -0.378
58 Cu 1 11.000 5.689 5.689 0.000 -0.378
59 O 2 6.000 2.622 2.622 -0.000 0.756
60 O 2 6.000 2.622 2.622 0.000 0.756
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.689 5.689 -0.000 -0.378
63 Cu 1 11.000 5.689 5.689 0.000 -0.378
64 Cu 1 11.000 5.689 5.689 -0.000 -0.378
65 O 2 6.000 2.622 2.622 -0.000 0.756
66 O 2 6.000 2.622 2.622 -0.000 0.756
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.689 5.689 -0.000 -0.378
69 Cu 1 11.000 5.689 5.689 0.000 -0.378
70 Cu 1 11.000 5.689 5.689 0.000 -0.378
71 O 2 6.000 2.622 2.622 -0.000 0.756
72 O 2 6.000 2.622 2.622 0.000 0.756
73 Cu 1 11.000 5.689 5.689 -0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 0.000 -0.378
77 O 2 6.000 2.622 2.622 -0.000 0.756
78 O 2 6.000 2.622 2.622 -0.000 0.756
79 Cu 1 11.000 5.689 5.689 -0.000 -0.378
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 0.000 -0.378
83 O 2 6.000 2.622 2.622 -0.000 0.756
84 O 2 6.000 2.622 2.622 -0.000 0.756
85 Cu 1 11.000 5.689 5.689 0.000 -0.378
86 Cu 1 11.000 5.689 5.689 -0.000 -0.378
87 Cu 1 11.000 5.689 5.689 0.000 -0.378
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.622 2.622 0.000 0.756
90 O 2 6.000 2.622 2.622 0.000 0.756
91 Cu 1 11.000 5.689 5.689 -0.000 -0.378
92 Cu 1 11.000 5.689 5.689 -0.000 -0.378
93 Cu 1 11.000 5.689 5.689 -0.000 -0.378
94 Cu 1 11.000 5.689 5.689 0.000 -0.378
95 O 2 6.000 2.622 2.622 -0.000 0.756
96 O 2 6.000 2.622 2.622 0.000 0.756
97 Cu 1 11.000 5.689 5.689 -0.000 -0.378
98 Cu 1 11.000 5.689 5.689 -0.000 -0.378
99 Cu 1 11.000 5.689 5.689 0.000 -0.378
100 Cu 1 11.000 5.689 5.689 0.000 -0.378
101 O 2 6.000 2.622 2.622 0.000 0.756
102 O 2 6.000 2.622 2.622 -0.000 0.756
103 Cu 1 11.000 5.689 5.689 0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.622 2.622 0.000 0.756
108 O 2 6.000 2.622 2.622 0.000 0.756
109 Cu 1 11.000 5.689 5.689 0.000 -0.378
110 Cu 1 11.000 5.689 5.689 0.000 -0.378
111 Cu 1 11.000 5.689 5.689 0.000 -0.378
112 Cu 1 11.000 5.689 5.689 0.000 -0.378
113 O 2 6.000 2.622 2.622 0.000 0.756
114 O 2 6.000 2.622 2.622 -0.000 0.756
115 Cu 1 11.000 5.689 5.689 0.000 -0.378
116 Cu 1 11.000 5.689 5.689 -0.000 -0.378
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 0.000 -0.378
119 O 2 6.000 2.622 2.622 0.000 0.756
120 O 2 6.000 2.622 2.622 -0.000 0.756
121 Cu 1 11.000 5.689 5.689 -0.000 -0.378
122 Cu 1 11.000 5.689 5.689 -0.000 -0.378
123 Cu 1 11.000 5.689 5.689 0.000 -0.378
124 Cu 1 11.000 5.689 5.689 0.000 -0.378
125 O 2 6.000 2.622 2.622 0.000 0.756
126 O 2 6.000 2.622 2.622 -0.000 0.756
127 Cu 1 11.000 5.689 5.689 0.000 -0.378
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 0.000 -0.378
130 Cu 1 11.000 5.689 5.689 0.000 -0.378
131 O 2 6.000 2.622 2.622 0.000 0.756
132 O 2 6.000 2.622 2.622 -0.000 0.756
133 Cu 1 11.000 5.689 5.689 -0.000 -0.378
134 Cu 1 11.000 5.689 5.689 -0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.378
137 O 2 6.000 2.622 2.622 -0.000 0.756
138 O 2 6.000 2.622 2.622 0.000 0.756
139 Cu 1 11.000 5.689 5.689 -0.000 -0.378
140 Cu 1 11.000 5.689 5.689 -0.000 -0.378
141 Cu 1 11.000 5.689 5.689 0.000 -0.378
142 Cu 1 11.000 5.689 5.689 0.000 -0.378
143 O 2 6.000 2.622 2.622 0.000 0.755
144 O 2 6.000 2.622 2.622 -0.000 0.756
145 Cu 1 11.000 5.689 5.689 -0.000 -0.378
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.689 5.689 0.000 -0.378
148 Cu 1 11.000 5.689 5.689 0.000 -0.378
149 O 2 6.000 2.622 2.622 -0.000 0.756
150 O 2 6.000 2.622 2.622 0.000 0.756
151 Cu 1 11.000 5.689 5.689 -0.000 -0.378
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 Cu 1 11.000 5.689 5.689 0.000 -0.378
154 Cu 1 11.000 5.689 5.689 0.000 -0.378
155 O 2 6.000 2.622 2.622 -0.000 0.756
156 O 2 6.000 2.622 2.622 0.000 0.756
157 Cu 1 11.000 5.689 5.689 -0.000 -0.378
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.689 5.689 0.000 -0.378
160 Cu 1 11.000 5.689 5.689 -0.000 -0.378
161 O 2 6.000 2.622 2.622 -0.000 0.756
162 O 2 6.000 2.622 2.622 -0.000 0.756
163 Cu 1 11.000 5.689 5.689 -0.000 -0.378
164 Cu 1 11.000 5.689 5.689 -0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.378
166 Cu 1 11.000 5.689 5.689 -0.000 -0.378
167 O 2 6.000 2.622 2.622 0.000 0.756
168 O 2 6.000 2.622 2.622 0.000 0.756
169 Cu 1 11.000 5.689 5.689 -0.000 -0.378
170 Cu 1 11.000 5.689 5.689 0.000 -0.378
171 Cu 1 11.000 5.689 5.689 0.000 -0.378
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.622 2.622 -0.000 0.756
174 O 2 6.000 2.622 2.622 -0.000 0.756
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.689 5.689 -0.000 -0.378
177 Cu 1 11.000 5.689 5.689 0.000 -0.378
178 Cu 1 11.000 5.689 5.689 -0.000 -0.378
179 O 2 6.000 2.622 2.622 -0.000 0.756
180 O 2 6.000 2.622 2.622 -0.000 0.756
181 Cu 1 11.000 5.689 5.689 0.000 -0.378
182 Cu 1 11.000 5.689 5.689 0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.622 2.622 0.000 0.756
186 O 2 6.000 2.622 2.622 -0.000 0.756
187 Cu 1 11.000 5.689 5.689 0.000 -0.378
188 Cu 1 11.000 5.689 5.689 -0.000 -0.378
189 Cu 1 11.000 5.689 5.689 0.000 -0.378
190 Cu 1 11.000 5.689 5.689 -0.000 -0.378
191 O 2 6.000 2.622 2.622 0.000 0.756
192 O 2 6.000 2.622 2.622 0.000 0.756
193 Cu 1 11.000 5.689 5.689 -0.000 -0.378
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.622 2.622 -0.000 0.756
198 O 2 6.000 2.622 2.622 0.000 0.756
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.689 5.689 -0.000 -0.378
201 Cu 1 11.000 5.689 5.689 0.000 -0.378
202 Cu 1 11.000 5.689 5.689 0.000 -0.378
203 O 2 6.000 2.622 2.622 -0.000 0.756
204 O 2 6.000 2.622 2.622 0.000 0.756
205 Cu 1 11.000 5.689 5.689 -0.000 -0.378
206 Cu 1 11.000 5.689 5.689 -0.000 -0.378
207 Cu 1 11.000 5.689 5.689 0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.378
209 O 2 6.000 2.622 2.622 -0.000 0.756
210 O 2 6.000 2.622 2.622 0.000 0.756
211 Cu 1 11.000 5.689 5.689 0.000 -0.378
212 Cu 1 11.000 5.689 5.689 -0.000 -0.378
213 Cu 1 11.000 5.689 5.689 0.000 -0.378
214 Cu 1 11.000 5.689 5.689 -0.000 -0.378
215 O 2 6.000 2.622 2.622 0.000 0.756
216 O 2 6.000 2.622 2.622 -0.000 0.756
217 Cu 1 11.000 5.689 5.689 -0.000 -0.378
218 Cu 1 11.000 5.689 5.689 0.000 -0.378
219 Cu 1 11.000 5.689 5.689 0.000 -0.378
220 Cu 1 11.000 5.689 5.689 0.000 -0.378
221 O 2 6.000 2.622 2.622 0.000 0.756
222 O 2 6.000 2.622 2.622 0.000 0.756
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.378
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.689 5.689 0.000 -0.378
227 O 2 6.000 2.622 2.622 -0.000 0.756
228 O 2 6.000 2.622 2.622 -0.000 0.756
229 Cu 1 11.000 5.689 5.689 -0.000 -0.378
230 Cu 1 11.000 5.689 5.689 -0.000 -0.378
231 Cu 1 11.000 5.689 5.689 0.000 -0.378
232 Cu 1 11.000 5.689 5.689 -0.000 -0.378
233 O 2 6.000 2.622 2.622 -0.000 0.756
234 O 2 6.000 2.622 2.622 -0.000 0.756
235 Cu 1 11.000 5.689 5.689 -0.000 -0.378
236 Cu 1 11.000 5.689 5.689 -0.000 -0.378
237 Cu 1 11.000 5.689 5.689 0.000 -0.378
238 Cu 1 11.000 5.689 5.689 -0.000 -0.378
239 O 2 6.000 2.622 2.622 -0.000 0.756
240 O 2 6.000 2.622 2.622 -0.000 0.756
241 Cu 1 11.000 5.689 5.689 -0.000 -0.378
242 Cu 1 11.000 5.689 5.689 0.000 -0.378
243 Cu 1 11.000 5.689 5.689 0.000 -0.378
244 Cu 1 11.000 5.689 5.689 0.000 -0.378
245 O 2 6.000 2.622 2.622 -0.000 0.756
246 O 2 6.000 2.622 2.622 -0.000 0.756
247 Cu 1 11.000 5.689 5.689 -0.000 -0.378
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.622 2.622 0.000 0.756
252 O 2 6.000 2.622 2.622 -0.000 0.756
253 Cu 1 11.000 5.689 5.689 -0.000 -0.378
254 Cu 1 11.000 5.689 5.689 0.000 -0.378
255 Cu 1 11.000 5.689 5.689 0.000 -0.378
256 Cu 1 11.000 5.689 5.689 -0.000 -0.378
257 O 2 6.000 2.622 2.622 0.000 0.756
258 O 2 6.000 2.622 2.622 0.000 0.756
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.689 5.689 0.000 -0.378
262 Cu 1 11.000 5.689 5.689 -0.000 -0.378
263 O 2 6.000 2.622 2.622 -0.000 0.756
264 O 2 6.000 2.622 2.622 -0.000 0.756
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.689 5.689 -0.000 -0.378
269 O 2 6.000 2.622 2.622 0.000 0.756
270 O 2 6.000 2.622 2.622 0.000 0.756
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.378
273 Cu 1 11.000 5.689 5.689 0.000 -0.378
274 Cu 1 11.000 5.689 5.689 -0.000 -0.378
275 O 2 6.000 2.622 2.622 0.000 0.756
276 O 2 6.000 2.622 2.622 0.000 0.756
277 Cu 1 11.000 5.689 5.689 0.000 -0.378
278 Cu 1 11.000 5.689 5.689 0.000 -0.378
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 -0.000 -0.378
281 O 2 6.000 2.622 2.622 -0.000 0.756
282 O 2 6.000 2.622 2.622 0.000 0.756
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.689 5.689 -0.000 -0.378
285 Cu 1 11.000 5.689 5.689 0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.622 2.622 -0.000 0.756
288 O 2 6.000 2.622 2.622 -0.000 0.756
289 Cu 1 11.000 5.689 5.689 -0.000 -0.378
290 Cu 1 11.000 5.689 5.689 -0.000 -0.378
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.689 5.689 0.000 -0.378
293 O 2 6.000 2.622 2.622 -0.000 0.756
294 O 2 6.000 2.622 2.622 -0.000 0.756
295 Cu 1 11.000 5.689 5.689 0.000 -0.378
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.689 5.689 0.000 -0.378
299 O 2 6.000 2.622 2.622 -0.000 0.756
300 O 2 6.000 2.622 2.622 -0.000 0.756
301 Cu 1 11.000 5.689 5.689 0.000 -0.378
302 Cu 1 11.000 5.689 5.689 -0.000 -0.378
303 Cu 1 11.000 5.689 5.689 -0.000 -0.378
304 Cu 1 11.000 5.689 5.689 -0.000 -0.378
305 O 2 6.000 2.622 2.622 0.000 0.756
306 O 2 6.000 2.622 2.622 -0.000 0.756
307 Cu 1 11.000 5.689 5.689 0.000 -0.378
308 Cu 1 11.000 5.689 5.689 -0.000 -0.378
309 Cu 1 11.000 5.689 5.689 0.000 -0.378
310 Cu 1 11.000 5.689 5.689 0.000 -0.378
311 O 2 6.000 2.622 2.622 0.000 0.756
312 O 2 6.000 2.622 2.622 0.000 0.755
313 Cu 1 11.000 5.689 5.689 -0.000 -0.378
314 Cu 1 11.000 5.689 5.689 -0.000 -0.378
315 Cu 1 11.000 5.689 5.689 0.000 -0.378
316 Cu 1 11.000 5.689 5.689 0.000 -0.378
317 O 2 6.000 2.622 2.622 -0.000 0.756
318 O 2 6.000 2.622 2.622 -0.000 0.756
319 Cu 1 11.000 5.689 5.689 -0.000 -0.378
320 Cu 1 11.000 5.689 5.689 -0.000 -0.378
321 Cu 1 11.000 5.689 5.689 0.000 -0.378
322 Cu 1 11.000 5.689 5.689 0.000 -0.378
323 O 2 6.000 2.622 2.622 -0.000 0.756
324 O 2 6.000 2.622 2.622 0.000 0.756
325 Cu 1 11.000 5.689 5.689 -0.000 -0.378
326 Cu 1 11.000 5.689 5.689 -0.000 -0.378
327 Cu 1 11.000 5.689 5.689 0.000 -0.378
328 Cu 1 11.000 5.689 5.689 -0.000 -0.378
329 O 2 6.000 2.622 2.622 -0.000 0.756
330 O 2 6.000 2.622 2.622 0.000 0.756
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 -0.000 -0.378
333 Cu 1 11.000 5.689 5.689 0.000 -0.378
334 Cu 1 11.000 5.689 5.689 -0.000 -0.378
335 O 2 6.000 2.622 2.622 0.000 0.756
336 O 2 6.000 2.622 2.622 0.000 0.756
337 Cu 1 11.000 5.689 5.689 -0.000 -0.378
338 Cu 1 11.000 5.689 5.689 -0.000 -0.378
339 Cu 1 11.000 5.689 5.689 0.000 -0.378
340 Cu 1 11.000 5.689 5.689 0.000 -0.378
341 O 2 6.000 2.622 2.622 0.000 0.756
342 O 2 6.000 2.622 2.622 -0.000 0.756
343 Cu 1 11.000 5.689 5.689 -0.000 -0.378
344 Cu 1 11.000 5.689 5.689 0.000 -0.378
345 Cu 1 11.000 5.689 5.689 0.000 -0.378
346 Cu 1 11.000 5.689 5.689 0.000 -0.378
347 O 2 6.000 2.622 2.622 0.000 0.756
348 O 2 6.000 2.622 2.622 0.000 0.756
349 Cu 1 11.000 5.689 5.689 0.000 -0.378
350 Cu 1 11.000 5.689 5.689 -0.000 -0.378
351 Cu 1 11.000 5.689 5.689 0.000 -0.378
352 Cu 1 11.000 5.689 5.689 -0.000 -0.378
353 O 2 6.000 2.622 2.622 0.000 0.756
354 O 2 6.000 2.622 2.622 0.000 0.756
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.689 5.689 0.000 -0.378
358 Cu 1 11.000 5.689 5.689 -0.000 -0.378
359 O 2 6.000 2.622 2.622 0.000 0.756
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 -0.000 -0.378
362 Cu 1 11.000 5.689 5.689 -0.000 -0.378
363 Cu 1 11.000 5.689 5.689 -0.000 -0.378
364 Cu 1 11.000 5.689 5.689 0.000 -0.378
365 O 2 6.000 2.622 2.622 0.000 0.756
366 O 2 6.000 2.622 2.622 0.000 0.756
367 Cu 1 11.000 5.689 5.689 -0.000 -0.378
368 Cu 1 11.000 5.689 5.689 0.000 -0.378
369 Cu 1 11.000 5.689 5.689 -0.000 -0.378
370 Cu 1 11.000 5.689 5.689 0.000 -0.378
371 O 2 6.000 2.622 2.622 -0.000 0.756
372 O 2 6.000 2.622 2.622 -0.000 0.756
373 Cu 1 11.000 5.689 5.689 0.000 -0.378
374 Cu 1 11.000 5.689 5.689 -0.000 -0.378
375 Cu 1 11.000 5.689 5.689 -0.000 -0.378
376 Cu 1 11.000 5.689 5.689 -0.000 -0.378
377 O 2 6.000 2.622 2.622 0.000 0.756
378 O 2 6.000 2.622 2.622 -0.000 0.756
379 Cu 1 11.000 5.689 5.689 0.000 -0.378
380 Cu 1 11.000 5.689 5.689 -0.000 -0.378
381 Cu 1 11.000 5.689 5.689 0.000 -0.378
382 Cu 1 11.000 5.689 5.689 0.000 -0.378
383 O 2 6.000 2.622 2.622 0.000 0.756
384 O 2 6.000 2.622 2.622 -0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.608068685483886
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -14340.6080686855
Internal Pressure [bar] = 118.4432992835
Real energy change = -0.0089958494
Predicted change in energy = -0.0000102372
Scaling factor = 0.5653827623
Step size = 0.0036110191
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 235.264
Convergence check :
Max. step size = 0.0036110191
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0001971637
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0001274504
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000428300
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 18.4432992835
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume [angstrom^3]: 4803.490
CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873
CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873
CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 412288 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2416256
PW_GRID| Information for grid number 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3217E-02 Volume (a.u.^3) 32415.5557
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 22
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32415.5557
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 23
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8685E-01 Volume (a.u.^3) 32415.5557
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 24
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32415.5557
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 21
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 22
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 23
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 24
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 65.2 0.00000819 -14340.6618238401 -1.43E+04
2 OT DIIS 0.15E+00 14.4 0.00000575 -14340.6382911556 2.35E-02
3 OT DIIS 0.15E+00 16.7 0.00000340 -14340.6061279247 3.22E-02
4 OT DIIS 0.15E+00 14.7 0.00000273 -14340.5995586252 6.57E-03
5 OT DIIS 0.15E+00 16.5 0.00000224 -14340.6046457224 -5.09E-03
6 OT DIIS 0.15E+00 15.3 0.00000161 -14340.6110973661 -6.45E-03
7 OT DIIS 0.15E+00 15.1 0.00000116 -14340.6112829470 -1.86E-04
8 OT DIIS 0.15E+00 15.5 0.00000100 -14340.6115246887 -2.42E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -3583.9995028015 0.0004971985
Core density on regular grids: 3583.9999684964 -0.0000315036
Total charge density on r-space grids: 0.0004656949
Total charge density g-space grids: 0.0004656949
Overlap energy of the core charge distribution: 0.00003281709575
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.36349390998839
Hartree energy: 2736.19387168969661
Exchange-correlation energy: -2446.62412330465713
Dispersion energy: -3.54522893706569
DFT+U energy: 20.46487862104374
Total energy: -14340.61152468867840
Integrated absolute spin density : 0.0038226569
Ideal and single determinant S**2 : 0.000000 0.000003
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381463 5.381448 0.237090 0.000015
2 Cu 1 5.381420 5.381418 0.237162 0.000003
3 Cu 1 5.381415 5.381433 0.237152 -0.000018
4 Cu 1 5.381606 5.381601 0.236794 0.000005
5 O 2 3.237038 3.237037 -0.474075 0.000001
6 O 2 3.237062 3.237069 -0.474131 -0.000007
7 Cu 1 5.381597 5.381587 0.236816 0.000010
8 Cu 1 5.381366 5.381381 0.237253 -0.000015
9 Cu 1 5.381457 5.381462 0.237081 -0.000005
10 Cu 1 5.381569 5.381560 0.236870 0.000009
11 O 2 3.237037 3.237029 -0.474066 0.000008
12 O 2 3.237032 3.237032 -0.474064 0.000001
13 Cu 1 5.381692 5.381676 0.236632 0.000016
14 Cu 1 5.381450 5.381475 0.237075 -0.000025
15 Cu 1 5.381328 5.381333 0.237339 -0.000004
16 Cu 1 5.381501 5.381493 0.237006 0.000008
17 O 2 3.237024 3.237028 -0.474052 -0.000005
18 O 2 3.237038 3.237035 -0.474073 0.000003
19 Cu 1 5.381474 5.381453 0.237073 0.000020
20 Cu 1 5.381608 5.381607 0.236785 0.000001
21 Cu 1 5.381313 5.381334 0.237352 -0.000021
22 Cu 1 5.381526 5.381520 0.236953 0.000006
23 O 2 3.237038 3.237041 -0.474079 -0.000003
24 O 2 3.237041 3.237048 -0.474090 -0.000007
25 Cu 1 5.381386 5.381382 0.237232 0.000003
26 Cu 1 5.381610 5.381613 0.236778 -0.000003
27 Cu 1 5.381366 5.381380 0.237254 -0.000014
28 Cu 1 5.381455 5.381437 0.237108 0.000018
29 O 2 3.237036 3.237036 -0.474073 -0.000000
30 O 2 3.237045 3.237051 -0.474096 -0.000006
31 Cu 1 5.381499 5.381497 0.237004 0.000003
32 Cu 1 5.381485 5.381494 0.237021 -0.000009
33 Cu 1 5.381593 5.381592 0.236815 0.000001
34 Cu 1 5.381445 5.381439 0.237116 0.000007
35 O 2 3.237042 3.237043 -0.474086 -0.000001
36 O 2 3.237015 3.237014 -0.474029 0.000000
37 Cu 1 5.381453 5.381447 0.237101 0.000006
38 Cu 1 5.381504 5.381525 0.236971 -0.000021
39 Cu 1 5.381571 5.381561 0.236868 0.000010
40 Cu 1 5.381424 5.381417 0.237159 0.000007
41 O 2 3.237025 3.237027 -0.474052 -0.000001
42 O 2 3.237016 3.237016 -0.474032 -0.000001
43 Cu 1 5.381291 5.381286 0.237423 0.000005
44 Cu 1 5.381578 5.381603 0.236819 -0.000024
45 Cu 1 5.381413 5.381419 0.237169 -0.000006
46 Cu 1 5.381594 5.381577 0.236829 0.000016
47 O 2 3.237051 3.237053 -0.474104 -0.000002
48 O 2 3.237037 3.237035 -0.474072 0.000003
49 Cu 1 5.381324 5.381343 0.237334 -0.000019
50 Cu 1 5.381513 5.381513 0.236974 0.000000
51 Cu 1 5.381532 5.381527 0.236941 0.000006
52 Cu 1 5.381625 5.381615 0.236760 0.000010
53 O 2 3.237025 3.237024 -0.474049 0.000001
54 O 2 3.237043 3.237039 -0.474083 0.000004
55 Cu 1 5.381489 5.381494 0.237016 -0.000005
56 Cu 1 5.381461 5.381462 0.237077 -0.000002
57 Cu 1 5.381618 5.381610 0.236772 0.000007
58 Cu 1 5.381422 5.381422 0.237156 -0.000001
59 O 2 3.237037 3.237039 -0.474076 -0.000002
60 O 2 3.237025 3.237024 -0.474049 0.000001
61 Cu 1 5.381411 5.381413 0.237176 -0.000002
62 Cu 1 5.381532 5.381538 0.236930 -0.000006
63 Cu 1 5.381645 5.381633 0.236722 0.000012
64 Cu 1 5.381404 5.381407 0.237189 -0.000003
65 O 2 3.237025 3.237025 -0.474050 -0.000000
66 O 2 3.237008 3.237011 -0.474019 -0.000003
67 Cu 1 5.381326 5.381337 0.237338 -0.000011
68 Cu 1 5.381568 5.381574 0.236857 -0.000006
69 Cu 1 5.381550 5.381536 0.236914 0.000014
70 Cu 1 5.381388 5.381384 0.237228 0.000004
71 O 2 3.237024 3.237026 -0.474049 -0.000002
72 O 2 3.237028 3.237029 -0.474057 -0.000000
73 Cu 1 5.381508 5.381512 0.236980 -0.000004
74 Cu 1 5.381450 5.381444 0.237106 0.000005
75 Cu 1 5.381480 5.381482 0.237037 -0.000002
76 Cu 1 5.381585 5.381581 0.236835 0.000004
77 O 2 3.237046 3.237048 -0.474094 -0.000002
78 O 2 3.237042 3.237046 -0.474087 -0.000004
79 Cu 1 5.381515 5.381513 0.236972 0.000002
80 Cu 1 5.381446 5.381448 0.237106 -0.000002
81 Cu 1 5.381469 5.381471 0.237059 -0.000002
82 Cu 1 5.381449 5.381446 0.237106 0.000003
83 O 2 3.237051 3.237052 -0.474103 -0.000000
84 O 2 3.237016 3.237017 -0.474033 -0.000001
85 Cu 1 5.381702 5.381694 0.236604 0.000008
86 Cu 1 5.381470 5.381477 0.237053 -0.000007
87 Cu 1 5.381412 5.381409 0.237179 0.000002
88 Cu 1 5.381438 5.381441 0.237121 -0.000003
89 O 2 3.237025 3.237026 -0.474052 -0.000001
90 O 2 3.237022 3.237021 -0.474043 0.000001
91 Cu 1 5.381465 5.381460 0.237075 0.000005
92 Cu 1 5.381376 5.381378 0.237246 -0.000002
93 Cu 1 5.381371 5.381370 0.237260 0.000001
94 Cu 1 5.381698 5.381701 0.236601 -0.000003
95 O 2 3.237021 3.237023 -0.474044 -0.000002
96 O 2 3.237010 3.237008 -0.474017 0.000002
97 Cu 1 5.381501 5.381490 0.237009 0.000010
98 Cu 1 5.381426 5.381423 0.237150 0.000003
99 Cu 1 5.381496 5.381502 0.237002 -0.000006
100 Cu 1 5.381481 5.381482 0.237036 -0.000001
101 O 2 3.237033 3.237030 -0.474063 0.000003
102 O 2 3.237034 3.237038 -0.474072 -0.000004
103 Cu 1 5.381524 5.381520 0.236956 0.000005
104 Cu 1 5.381382 5.381385 0.237234 -0.000003
105 Cu 1 5.381609 5.381613 0.236777 -0.000004
106 Cu 1 5.381496 5.381496 0.237007 -0.000000
107 O 2 3.237003 3.236998 -0.474002 0.000005
108 O 2 3.237002 3.236998 -0.474001 0.000004
109 Cu 1 5.381514 5.381507 0.236979 0.000007
110 Cu 1 5.381601 5.381611 0.236788 -0.000011
111 Cu 1 5.381385 5.381380 0.237235 0.000005
112 Cu 1 5.381548 5.381548 0.236904 -0.000000
113 O 2 3.237012 3.237014 -0.474026 -0.000001
114 O 2 3.237043 3.237044 -0.474088 -0.000001
115 Cu 1 5.381579 5.381568 0.236853 0.000012
116 Cu 1 5.381415 5.381419 0.237165 -0.000004
117 Cu 1 5.381471 5.381473 0.237056 -0.000002
118 Cu 1 5.381512 5.381514 0.236975 -0.000002
119 O 2 3.237048 3.237050 -0.474098 -0.000002
120 O 2 3.237049 3.237052 -0.474100 -0.000003
121 Cu 1 5.381557 5.381557 0.236886 0.000001
122 Cu 1 5.381526 5.381527 0.236947 -0.000001
123 Cu 1 5.381480 5.381478 0.237041 0.000002
124 Cu 1 5.381423 5.381417 0.237161 0.000006
125 O 2 3.237043 3.237037 -0.474080 0.000006
126 O 2 3.237024 3.237027 -0.474051 -0.000003
127 Cu 1 5.381556 5.381557 0.236887 -0.000001
128 Cu 1 5.381476 5.381480 0.237044 -0.000005
129 Cu 1 5.381462 5.381454 0.237085 0.000008
130 Cu 1 5.381500 5.381501 0.236999 -0.000000
131 O 2 3.237019 3.237015 -0.474034 0.000003
132 O 2 3.237007 3.237007 -0.474014 -0.000000
133 Cu 1 5.381410 5.381409 0.237181 0.000001
134 Cu 1 5.381442 5.381454 0.237105 -0.000012
135 Cu 1 5.381450 5.381436 0.237114 0.000013
136 Cu 1 5.381633 5.381635 0.236732 -0.000002
137 O 2 3.236999 3.237005 -0.474004 -0.000006
138 O 2 3.237029 3.237023 -0.474052 0.000005
139 Cu 1 5.381355 5.381358 0.237287 -0.000003
140 Cu 1 5.381534 5.381543 0.236923 -0.000009
141 Cu 1 5.381501 5.381493 0.237006 0.000007
142 Cu 1 5.381534 5.381528 0.236938 0.000006
143 O 2 3.237064 3.237064 -0.474127 0.000000
144 O 2 3.237031 3.237032 -0.474063 -0.000002
145 Cu 1 5.381401 5.381415 0.237185 -0.000014
146 Cu 1 5.381443 5.381439 0.237118 0.000004
147 Cu 1 5.381709 5.381704 0.236587 0.000005
148 Cu 1 5.381473 5.381472 0.237056 0.000001
149 O 2 3.237029 3.237035 -0.474064 -0.000005
150 O 2 3.237016 3.237013 -0.474030 0.000003
151 Cu 1 5.381328 5.381331 0.237341 -0.000003
152 Cu 1 5.381611 5.381611 0.236778 0.000000
153 Cu 1 5.381497 5.381488 0.237015 0.000009
154 Cu 1 5.381458 5.381463 0.237079 -0.000005
155 O 2 3.237022 3.237028 -0.474050 -0.000006
156 O 2 3.237033 3.237032 -0.474065 0.000001
157 Cu 1 5.381375 5.381379 0.237246 -0.000004
158 Cu 1 5.381620 5.381622 0.236758 -0.000002
159 Cu 1 5.381584 5.381570 0.236846 0.000013
160 Cu 1 5.381342 5.381345 0.237313 -0.000002
161 O 2 3.237027 3.237030 -0.474057 -0.000003
162 O 2 3.237041 3.237044 -0.474085 -0.000003
163 Cu 1 5.381345 5.381356 0.237299 -0.000010
164 Cu 1 5.381512 5.381513 0.236975 -0.000001
165 Cu 1 5.381593 5.381578 0.236829 0.000016
166 Cu 1 5.381464 5.381467 0.237068 -0.000003
167 O 2 3.237040 3.237044 -0.474085 -0.000004
168 O 2 3.237032 3.237032 -0.474064 0.000001
169 Cu 1 5.381422 5.381427 0.237151 -0.000005
170 Cu 1 5.381515 5.381512 0.236972 0.000003
171 Cu 1 5.381578 5.381575 0.236848 0.000003
172 Cu 1 5.381466 5.381470 0.237063 -0.000004
173 O 2 3.237016 3.237020 -0.474036 -0.000004
174 O 2 3.237010 3.237008 -0.474018 0.000002
175 Cu 1 5.381522 5.381524 0.236954 -0.000002
176 Cu 1 5.381511 5.381509 0.236980 0.000001
177 Cu 1 5.381421 5.381416 0.237162 0.000005
178 Cu 1 5.381409 5.381410 0.237180 -0.000001
179 O 2 3.237013 3.237013 -0.474026 -0.000000
180 O 2 3.237001 3.237004 -0.474005 -0.000003
181 Cu 1 5.381509 5.381506 0.236985 0.000003
182 Cu 1 5.381515 5.381513 0.236972 0.000002
183 Cu 1 5.381347 5.381337 0.237315 0.000010
184 Cu 1 5.381467 5.381476 0.237057 -0.000009
185 O 2 3.237028 3.237026 -0.474054 0.000002
186 O 2 3.237032 3.237036 -0.474068 -0.000004
187 Cu 1 5.381529 5.381529 0.236942 -0.000001
188 Cu 1 5.381504 5.381501 0.236995 0.000003
189 Cu 1 5.381617 5.381612 0.236771 0.000005
190 Cu 1 5.381348 5.381355 0.237296 -0.000007
191 O 2 3.237012 3.237011 -0.474023 0.000002
192 O 2 3.237013 3.237013 -0.474027 0.000000
193 Cu 1 5.381402 5.381396 0.237201 0.000006
194 Cu 1 5.381563 5.381559 0.236878 0.000005
195 Cu 1 5.381516 5.381520 0.236963 -0.000004
196 Cu 1 5.381496 5.381501 0.237003 -0.000005
197 O 2 3.236996 3.236998 -0.473994 -0.000002
198 O 2 3.237010 3.237009 -0.474019 0.000001
199 Cu 1 5.381406 5.381403 0.237192 0.000003
200 Cu 1 5.381534 5.381535 0.236931 -0.000002
201 Cu 1 5.381484 5.381480 0.237036 0.000003
202 Cu 1 5.381472 5.381475 0.237053 -0.000003
203 O 2 3.237002 3.237004 -0.474006 -0.000002
204 O 2 3.237034 3.237033 -0.474067 0.000000
205 Cu 1 5.381440 5.381436 0.237124 0.000004
206 Cu 1 5.381461 5.381468 0.237070 -0.000007
207 Cu 1 5.381496 5.381488 0.237016 0.000007
208 Cu 1 5.381495 5.381499 0.237005 -0.000004
209 O 2 3.237047 3.237047 -0.474094 -0.000000
210 O 2 3.237008 3.237008 -0.474016 -0.000000
211 Cu 1 5.381505 5.381498 0.236997 0.000006
212 Cu 1 5.381489 5.381489 0.237021 -0.000000
213 Cu 1 5.381620 5.381622 0.236758 -0.000001
214 Cu 1 5.381365 5.381369 0.237266 -0.000004
215 O 2 3.237021 3.237021 -0.474042 0.000001
216 O 2 3.237033 3.237032 -0.474065 0.000001
217 Cu 1 5.381457 5.381463 0.237080 -0.000006
218 Cu 1 5.381521 5.381522 0.236957 -0.000001
219 Cu 1 5.381486 5.381484 0.237030 0.000003
220 Cu 1 5.381468 5.381462 0.237070 0.000007
221 O 2 3.237028 3.237028 -0.474056 0.000001
222 O 2 3.237027 3.237027 -0.474054 -0.000000
223 Cu 1 5.381463 5.381467 0.237070 -0.000004
224 Cu 1 5.381548 5.381551 0.236901 -0.000003
225 Cu 1 5.381462 5.381453 0.237085 0.000010
226 Cu 1 5.381484 5.381480 0.237036 0.000003
227 O 2 3.237024 3.237026 -0.474049 -0.000002
228 O 2 3.237035 3.237035 -0.474071 -0.000000
229 Cu 1 5.381420 5.381424 0.237156 -0.000003
230 Cu 1 5.381396 5.381403 0.237202 -0.000007
231 Cu 1 5.381676 5.381658 0.236666 0.000018
232 Cu 1 5.381460 5.381461 0.237079 -0.000001
233 O 2 3.237019 3.237021 -0.474041 -0.000002
234 O 2 3.237024 3.237031 -0.474055 -0.000006
235 Cu 1 5.381527 5.381532 0.236941 -0.000005
236 Cu 1 5.381464 5.381473 0.237063 -0.000009
237 Cu 1 5.381499 5.381486 0.237015 0.000014
238 Cu 1 5.381465 5.381462 0.237073 0.000003
239 O 2 3.237023 3.237025 -0.474048 -0.000001
240 O 2 3.237039 3.237042 -0.474080 -0.000003
241 Cu 1 5.381364 5.381373 0.237263 -0.000010
242 Cu 1 5.381507 5.381506 0.236986 0.000001
243 Cu 1 5.381545 5.381536 0.236920 0.000009
244 Cu 1 5.381552 5.381550 0.236898 0.000003
245 O 2 3.237021 3.237023 -0.474044 -0.000002
246 O 2 3.237035 3.237038 -0.474073 -0.000003
247 Cu 1 5.381383 5.381389 0.237228 -0.000006
248 Cu 1 5.381614 5.381613 0.236773 0.000002
249 Cu 1 5.381494 5.381482 0.237024 0.000011
250 Cu 1 5.381433 5.381434 0.237133 -0.000001
251 O 2 3.237019 3.237021 -0.474040 -0.000001
252 O 2 3.237053 3.237056 -0.474109 -0.000004
253 Cu 1 5.381425 5.381431 0.237144 -0.000007
254 Cu 1 5.381541 5.381543 0.236916 -0.000001
255 Cu 1 5.381607 5.381590 0.236803 0.000017
256 Cu 1 5.381390 5.381397 0.237213 -0.000006
257 O 2 3.237053 3.237053 -0.474106 0.000000
258 O 2 3.237054 3.237056 -0.474110 -0.000002
259 Cu 1 5.381407 5.381417 0.237176 -0.000010
260 Cu 1 5.381432 5.381434 0.237134 -0.000001
261 Cu 1 5.381690 5.381672 0.236638 0.000018
262 Cu 1 5.381462 5.381466 0.237072 -0.000004
263 O 2 3.237005 3.237006 -0.474010 -0.000001
264 O 2 3.237023 3.237029 -0.474052 -0.000006
265 Cu 1 5.381424 5.381429 0.237147 -0.000005
266 Cu 1 5.381592 5.381587 0.236821 0.000005
267 Cu 1 5.381504 5.381500 0.236995 0.000004
268 Cu 1 5.381483 5.381489 0.237027 -0.000006
269 O 2 3.237012 3.237013 -0.474025 -0.000001
270 O 2 3.237000 3.236998 -0.473998 0.000003
271 Cu 1 5.381404 5.381406 0.237190 -0.000002
272 Cu 1 5.381541 5.381536 0.236923 0.000005
273 Cu 1 5.381388 5.381381 0.237231 0.000006
274 Cu 1 5.381482 5.381486 0.237032 -0.000004
275 O 2 3.237040 3.237040 -0.474080 -0.000000
276 O 2 3.237020 3.237019 -0.474039 0.000001
277 Cu 1 5.381596 5.381599 0.236805 -0.000003
278 Cu 1 5.381704 5.381707 0.236589 -0.000003
279 Cu 1 5.381400 5.381389 0.237212 0.000011
280 Cu 1 5.381360 5.381369 0.237271 -0.000009
281 O 2 3.237055 3.237056 -0.474111 -0.000001
282 O 2 3.237003 3.236999 -0.474002 0.000003
283 Cu 1 5.381564 5.381567 0.236870 -0.000003
284 Cu 1 5.381504 5.381499 0.236997 0.000005
285 Cu 1 5.381510 5.381501 0.236988 0.000009
286 Cu 1 5.381378 5.381388 0.237234 -0.000011
287 O 2 3.237002 3.237003 -0.474004 -0.000001
288 O 2 3.237001 3.237002 -0.474003 -0.000000
289 Cu 1 5.381411 5.381405 0.237184 0.000007
290 Cu 1 5.381533 5.381525 0.236943 0.000008
291 Cu 1 5.381405 5.381432 0.237164 -0.000027
292 Cu 1 5.381492 5.381481 0.237027 0.000011
293 O 2 3.237035 3.237036 -0.474071 -0.000002
294 O 2 3.237021 3.237023 -0.474044 -0.000002
295 Cu 1 5.381482 5.381478 0.237041 0.000004
296 Cu 1 5.381459 5.381465 0.237076 -0.000006
297 Cu 1 5.381410 5.381416 0.237175 -0.000006
298 Cu 1 5.381534 5.381523 0.236944 0.000011
299 O 2 3.237017 3.237023 -0.474039 -0.000006
300 O 2 3.237014 3.237016 -0.474029 -0.000002
301 Cu 1 5.381631 5.381623 0.236746 0.000009
302 Cu 1 5.381391 5.381406 0.237203 -0.000015
303 Cu 1 5.381411 5.381413 0.237176 -0.000003
304 Cu 1 5.381432 5.381426 0.237142 0.000006
305 O 2 3.237044 3.237046 -0.474090 -0.000002
306 O 2 3.237013 3.237010 -0.474022 0.000003
307 Cu 1 5.381649 5.381636 0.236715 0.000013
308 Cu 1 5.381432 5.381435 0.237134 -0.000003
309 Cu 1 5.381384 5.381403 0.237213 -0.000019
310 Cu 1 5.381503 5.381493 0.237004 0.000011
311 O 2 3.237049 3.237056 -0.474106 -0.000007
312 O 2 3.237031 3.237031 -0.474062 0.000000
313 Cu 1 5.381400 5.381407 0.237193 -0.000006
314 Cu 1 5.381530 5.381534 0.236936 -0.000004
315 Cu 1 5.381460 5.381473 0.237067 -0.000013
316 Cu 1 5.381492 5.381466 0.237042 0.000026
317 O 2 3.237028 3.237030 -0.474058 -0.000002
318 O 2 3.237036 3.237039 -0.474076 -0.000003
319 Cu 1 5.381491 5.381492 0.237017 -0.000001
320 Cu 1 5.381540 5.381546 0.236914 -0.000006
321 Cu 1 5.381519 5.381517 0.236964 0.000001
322 Cu 1 5.381403 5.381395 0.237202 0.000008
323 O 2 3.237034 3.237037 -0.474072 -0.000003
324 O 2 3.237037 3.237034 -0.474070 0.000003
325 Cu 1 5.381452 5.381450 0.237097 0.000002
326 Cu 1 5.381426 5.381443 0.237130 -0.000017
327 Cu 1 5.381687 5.381673 0.236641 0.000014
328 Cu 1 5.381422 5.381418 0.237160 0.000004
329 O 2 3.237007 3.237006 -0.474013 0.000000
330 O 2 3.237019 3.237024 -0.474043 -0.000005
331 Cu 1 5.381452 5.381458 0.237090 -0.000006
332 Cu 1 5.381518 5.381530 0.236952 -0.000012
333 Cu 1 5.381573 5.381577 0.236851 -0.000004
334 Cu 1 5.381361 5.381345 0.237294 0.000016
335 O 2 3.237011 3.237007 -0.474018 0.000004
336 O 2 3.237046 3.237046 -0.474092 -0.000001
337 Cu 1 5.381414 5.381431 0.237155 -0.000017
338 Cu 1 5.381475 5.381472 0.237053 0.000003
339 Cu 1 5.381451 5.381448 0.237101 0.000003
340 Cu 1 5.381466 5.381455 0.237079 0.000011
341 O 2 3.237037 3.237034 -0.474070 0.000003
342 O 2 3.237012 3.237013 -0.474025 -0.000000
343 Cu 1 5.381438 5.381447 0.237115 -0.000009
344 Cu 1 5.381539 5.381540 0.236922 -0.000001
345 Cu 1 5.381475 5.381467 0.237058 0.000008
346 Cu 1 5.381617 5.381614 0.236770 0.000003
347 O 2 3.237036 3.237035 -0.474071 0.000001
348 O 2 3.237025 3.237024 -0.474049 0.000000
349 Cu 1 5.381581 5.381585 0.236834 -0.000004
350 Cu 1 5.381402 5.381407 0.237191 -0.000005
351 Cu 1 5.381639 5.381621 0.236740 0.000018
352 Cu 1 5.381395 5.381400 0.237205 -0.000005
353 O 2 3.237023 3.237023 -0.474047 -0.000000
354 O 2 3.237033 3.237035 -0.474068 -0.000003
355 Cu 1 5.381414 5.381424 0.237162 -0.000010
356 Cu 1 5.381358 5.381364 0.237278 -0.000005
357 Cu 1 5.381595 5.381580 0.236826 0.000015
358 Cu 1 5.381507 5.381505 0.236988 0.000003
359 O 2 3.237009 3.237003 -0.474011 0.000006
360 O 2 3.237034 3.237036 -0.474070 -0.000003
361 Cu 1 5.381537 5.381545 0.236918 -0.000008
362 Cu 1 5.381459 5.381450 0.237090 0.000009
363 Cu 1 5.381321 5.381325 0.237354 -0.000004
364 Cu 1 5.381708 5.381701 0.236591 0.000006
365 O 2 3.237038 3.237036 -0.474074 0.000002
366 O 2 3.237039 3.237041 -0.474080 -0.000003
367 Cu 1 5.381558 5.381562 0.236880 -0.000003
368 Cu 1 5.381515 5.381514 0.236972 0.000001
369 Cu 1 5.381324 5.381322 0.237354 0.000001
370 Cu 1 5.381596 5.381592 0.236812 0.000004
371 O 2 3.237016 3.237016 -0.474032 0.000000
372 O 2 3.237031 3.237033 -0.474065 -0.000002
373 Cu 1 5.381740 5.381736 0.236524 0.000004
374 Cu 1 5.381455 5.381457 0.237087 -0.000002
375 Cu 1 5.381346 5.381342 0.237313 0.000004
376 Cu 1 5.381403 5.381408 0.237189 -0.000005
377 O 2 3.237017 3.237020 -0.474037 -0.000003
378 O 2 3.237030 3.237028 -0.474058 0.000002
379 Cu 1 5.381624 5.381623 0.236754 0.000001
380 Cu 1 5.381344 5.381337 0.237319 0.000006
381 Cu 1 5.381447 5.381444 0.237109 0.000003
382 Cu 1 5.381558 5.381564 0.236878 -0.000006
383 O 2 3.237012 3.237013 -0.474025 -0.000001
384 O 2 3.237051 3.237052 -0.474103 -0.000001
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.689 5.689 0.000 -0.378
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.622 2.622 0.000 0.756
6 O 2 6.000 2.622 2.622 -0.000 0.755
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.689 5.689 0.000 -0.378
9 Cu 1 11.000 5.689 5.689 0.000 -0.378
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 O 2 6.000 2.622 2.622 0.000 0.756
12 O 2 6.000 2.622 2.622 0.000 0.756
13 Cu 1 11.000 5.689 5.689 -0.000 -0.378
14 Cu 1 11.000 5.689 5.689 0.000 -0.378
15 Cu 1 11.000 5.689 5.689 0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.622 2.622 -0.000 0.756
18 O 2 6.000 2.622 2.622 0.000 0.756
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.689 5.689 -0.000 -0.378
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 O 2 6.000 2.622 2.622 -0.000 0.756
24 O 2 6.000 2.622 2.622 -0.000 0.756
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.689 5.689 0.000 -0.378
27 Cu 1 11.000 5.689 5.689 0.000 -0.378
28 Cu 1 11.000 5.689 5.689 -0.000 -0.378
29 O 2 6.000 2.622 2.622 0.000 0.756
30 O 2 6.000 2.622 2.622 -0.000 0.756
31 Cu 1 11.000 5.689 5.689 -0.000 -0.378
32 Cu 1 11.000 5.689 5.689 0.000 -0.378
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.689 5.689 -0.000 -0.378
35 O 2 6.000 2.622 2.622 -0.000 0.756
36 O 2 6.000 2.622 2.622 0.000 0.756
37 Cu 1 11.000 5.689 5.689 -0.000 -0.378
38 Cu 1 11.000 5.689 5.689 0.000 -0.378
39 Cu 1 11.000 5.689 5.689 -0.000 -0.378
40 Cu 1 11.000 5.689 5.689 -0.000 -0.378
41 O 2 6.000 2.622 2.622 -0.000 0.756
42 O 2 6.000 2.622 2.622 0.000 0.756
43 Cu 1 11.000 5.689 5.689 0.000 -0.378
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.689 5.689 0.000 -0.378
46 Cu 1 11.000 5.689 5.689 -0.000 -0.378
47 O 2 6.000 2.622 2.622 -0.000 0.755
48 O 2 6.000 2.622 2.622 0.000 0.756
49 Cu 1 11.000 5.689 5.689 0.000 -0.378
50 Cu 1 11.000 5.689 5.689 0.000 -0.378
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.378
53 O 2 6.000 2.622 2.622 0.000 0.756
54 O 2 6.000 2.622 2.622 0.000 0.756
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 Cu 1 11.000 5.689 5.689 0.000 -0.378
57 Cu 1 11.000 5.689 5.689 -0.000 -0.378
58 Cu 1 11.000 5.689 5.689 0.000 -0.378
59 O 2 6.000 2.622 2.622 -0.000 0.756
60 O 2 6.000 2.622 2.622 0.000 0.756
61 Cu 1 11.000 5.689 5.689 0.000 -0.378
62 Cu 1 11.000 5.689 5.689 0.000 -0.378
63 Cu 1 11.000 5.689 5.689 -0.000 -0.378
64 Cu 1 11.000 5.689 5.689 0.000 -0.378
65 O 2 6.000 2.622 2.622 0.000 0.756
66 O 2 6.000 2.622 2.622 -0.000 0.756
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.689 5.689 0.000 -0.378
69 Cu 1 11.000 5.689 5.689 -0.000 -0.378
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.622 2.622 -0.000 0.756
72 O 2 6.000 2.622 2.622 -0.000 0.756
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.622 2.622 -0.000 0.756
78 O 2 6.000 2.622 2.622 -0.000 0.756
79 Cu 1 11.000 5.689 5.689 0.000 -0.378
80 Cu 1 11.000 5.689 5.689 0.000 -0.378
81 Cu 1 11.000 5.689 5.689 0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.622 2.622 0.000 0.756
84 O 2 6.000 2.622 2.622 -0.000 0.756
85 Cu 1 11.000 5.689 5.689 -0.000 -0.378
86 Cu 1 11.000 5.689 5.689 0.000 -0.378
87 Cu 1 11.000 5.689 5.689 -0.000 -0.378
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.622 2.622 -0.000 0.756
90 O 2 6.000 2.622 2.622 0.000 0.756
91 Cu 1 11.000 5.689 5.689 -0.000 -0.378
92 Cu 1 11.000 5.689 5.689 -0.000 -0.378
93 Cu 1 11.000 5.689 5.689 0.000 -0.378
94 Cu 1 11.000 5.689 5.689 0.000 -0.378
95 O 2 6.000 2.622 2.622 -0.000 0.756
96 O 2 6.000 2.622 2.622 0.000 0.756
97 Cu 1 11.000 5.689 5.689 -0.000 -0.378
98 Cu 1 11.000 5.689 5.689 -0.000 -0.378
99 Cu 1 11.000 5.689 5.689 0.000 -0.378
100 Cu 1 11.000 5.689 5.689 0.000 -0.378
101 O 2 6.000 2.622 2.622 0.000 0.756
102 O 2 6.000 2.622 2.622 -0.000 0.756
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 0.000 -0.378
105 Cu 1 11.000 5.689 5.689 0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.622 2.622 0.000 0.756
108 O 2 6.000 2.622 2.622 0.000 0.756
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.689 5.689 0.000 -0.378
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.689 5.689 0.000 -0.378
113 O 2 6.000 2.622 2.622 -0.000 0.756
114 O 2 6.000 2.622 2.622 -0.000 0.756
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.689 5.689 0.000 -0.378
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 0.000 -0.378
119 O 2 6.000 2.622 2.622 -0.000 0.756
120 O 2 6.000 2.622 2.622 -0.000 0.756
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.689 5.689 -0.000 -0.378
123 Cu 1 11.000 5.689 5.689 -0.000 -0.378
124 Cu 1 11.000 5.689 5.689 -0.000 -0.378
125 O 2 6.000 2.622 2.622 0.000 0.756
126 O 2 6.000 2.622 2.622 -0.000 0.756
127 Cu 1 11.000 5.689 5.689 0.000 -0.378
128 Cu 1 11.000 5.689 5.689 0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.378
131 O 2 6.000 2.622 2.622 0.000 0.756
132 O 2 6.000 2.622 2.622 -0.000 0.756
133 Cu 1 11.000 5.689 5.689 0.000 -0.378
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 -0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.378
137 O 2 6.000 2.622 2.622 -0.000 0.756
138 O 2 6.000 2.622 2.622 0.000 0.756
139 Cu 1 11.000 5.689 5.689 0.000 -0.378
140 Cu 1 11.000 5.689 5.689 0.000 -0.378
141 Cu 1 11.000 5.689 5.689 -0.000 -0.378
142 Cu 1 11.000 5.689 5.689 -0.000 -0.378
143 O 2 6.000 2.622 2.622 0.000 0.756
144 O 2 6.000 2.622 2.622 -0.000 0.756
145 Cu 1 11.000 5.689 5.689 0.000 -0.378
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.689 5.689 -0.000 -0.378
148 Cu 1 11.000 5.689 5.689 0.000 -0.378
149 O 2 6.000 2.622 2.622 -0.000 0.756
150 O 2 6.000 2.622 2.622 0.000 0.756
151 Cu 1 11.000 5.689 5.689 0.000 -0.378
152 Cu 1 11.000 5.689 5.689 -0.000 -0.378
153 Cu 1 11.000 5.689 5.689 -0.000 -0.378
154 Cu 1 11.000 5.689 5.689 0.000 -0.378
155 O 2 6.000 2.622 2.622 -0.000 0.756
156 O 2 6.000 2.622 2.622 0.000 0.756
157 Cu 1 11.000 5.689 5.689 0.000 -0.378
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.689 5.689 -0.000 -0.378
160 Cu 1 11.000 5.689 5.689 0.000 -0.378
161 O 2 6.000 2.622 2.622 -0.000 0.756
162 O 2 6.000 2.622 2.622 -0.000 0.756
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.689 5.689 0.000 -0.378
165 Cu 1 11.000 5.689 5.689 -0.000 -0.378
166 Cu 1 11.000 5.689 5.689 0.000 -0.378
167 O 2 6.000 2.622 2.622 -0.000 0.756
168 O 2 6.000 2.622 2.622 0.000 0.756
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.689 5.689 -0.000 -0.378
172 Cu 1 11.000 5.689 5.689 0.000 -0.378
173 O 2 6.000 2.622 2.622 -0.000 0.756
174 O 2 6.000 2.622 2.622 0.000 0.756
175 Cu 1 11.000 5.689 5.689 0.000 -0.378
176 Cu 1 11.000 5.689 5.689 -0.000 -0.378
177 Cu 1 11.000 5.689 5.689 -0.000 -0.378
178 Cu 1 11.000 5.689 5.689 -0.000 -0.378
179 O 2 6.000 2.622 2.622 0.000 0.756
180 O 2 6.000 2.622 2.622 -0.000 0.756
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 -0.000 -0.378
184 Cu 1 11.000 5.689 5.689 0.000 -0.378
185 O 2 6.000 2.622 2.622 0.000 0.756
186 O 2 6.000 2.622 2.622 -0.000 0.756
187 Cu 1 11.000 5.689 5.689 0.000 -0.378
188 Cu 1 11.000 5.689 5.689 -0.000 -0.378
189 Cu 1 11.000 5.689 5.689 -0.000 -0.378
190 Cu 1 11.000 5.689 5.689 0.000 -0.378
191 O 2 6.000 2.622 2.622 0.000 0.756
192 O 2 6.000 2.622 2.622 0.000 0.756
193 Cu 1 11.000 5.689 5.689 -0.000 -0.378
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.622 2.622 -0.000 0.756
198 O 2 6.000 2.622 2.622 0.000 0.756
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.689 5.689 0.000 -0.378
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.689 5.689 0.000 -0.378
203 O 2 6.000 2.622 2.622 -0.000 0.756
204 O 2 6.000 2.622 2.622 0.000 0.756
205 Cu 1 11.000 5.689 5.689 -0.000 -0.378
206 Cu 1 11.000 5.689 5.689 0.000 -0.378
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 0.000 -0.378
209 O 2 6.000 2.622 2.622 0.000 0.756
210 O 2 6.000 2.622 2.622 0.000 0.756
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.689 5.689 0.000 -0.378
213 Cu 1 11.000 5.689 5.689 0.000 -0.378
214 Cu 1 11.000 5.689 5.689 0.000 -0.378
215 O 2 6.000 2.622 2.622 0.000 0.756
216 O 2 6.000 2.622 2.622 0.000 0.756
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.689 5.689 0.000 -0.378
219 Cu 1 11.000 5.689 5.689 -0.000 -0.378
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.622 2.622 0.000 0.756
222 O 2 6.000 2.622 2.622 0.000 0.756
223 Cu 1 11.000 5.689 5.689 0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.378
225 Cu 1 11.000 5.689 5.689 -0.000 -0.378
226 Cu 1 11.000 5.689 5.689 -0.000 -0.378
227 O 2 6.000 2.622 2.622 -0.000 0.756
228 O 2 6.000 2.622 2.622 0.000 0.756
229 Cu 1 11.000 5.689 5.689 0.000 -0.378
230 Cu 1 11.000 5.689 5.689 0.000 -0.378
231 Cu 1 11.000 5.689 5.689 -0.000 -0.378
232 Cu 1 11.000 5.689 5.689 0.000 -0.378
233 O 2 6.000 2.622 2.622 -0.000 0.756
234 O 2 6.000 2.622 2.622 -0.000 0.756
235 Cu 1 11.000 5.689 5.689 0.000 -0.378
236 Cu 1 11.000 5.689 5.689 0.000 -0.378
237 Cu 1 11.000 5.689 5.689 -0.000 -0.378
238 Cu 1 11.000 5.689 5.689 -0.000 -0.378
239 O 2 6.000 2.622 2.622 -0.000 0.756
240 O 2 6.000 2.622 2.622 -0.000 0.756
241 Cu 1 11.000 5.689 5.689 0.000 -0.378
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.689 5.689 -0.000 -0.378
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.622 2.622 -0.000 0.756
246 O 2 6.000 2.622 2.622 -0.000 0.756
247 Cu 1 11.000 5.689 5.689 0.000 -0.378
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 0.000 -0.378
251 O 2 6.000 2.622 2.622 -0.000 0.756
252 O 2 6.000 2.622 2.622 -0.000 0.756
253 Cu 1 11.000 5.689 5.689 0.000 -0.378
254 Cu 1 11.000 5.689 5.689 0.000 -0.378
255 Cu 1 11.000 5.689 5.689 -0.000 -0.378
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.622 2.622 0.000 0.756
258 O 2 6.000 2.622 2.622 -0.000 0.756
259 Cu 1 11.000 5.689 5.689 0.000 -0.378
260 Cu 1 11.000 5.689 5.689 0.000 -0.378
261 Cu 1 11.000 5.689 5.689 -0.000 -0.378
262 Cu 1 11.000 5.689 5.689 0.000 -0.378
263 O 2 6.000 2.622 2.622 -0.000 0.756
264 O 2 6.000 2.622 2.622 -0.000 0.756
265 Cu 1 11.000 5.689 5.689 0.000 -0.378
266 Cu 1 11.000 5.689 5.689 -0.000 -0.378
267 Cu 1 11.000 5.689 5.689 -0.000 -0.378
268 Cu 1 11.000 5.689 5.689 0.000 -0.378
269 O 2 6.000 2.622 2.622 -0.000 0.756
270 O 2 6.000 2.622 2.622 0.000 0.756
271 Cu 1 11.000 5.689 5.689 0.000 -0.378
272 Cu 1 11.000 5.689 5.689 -0.000 -0.378
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 0.000 0.756
276 O 2 6.000 2.622 2.622 0.000 0.756
277 Cu 1 11.000 5.689 5.689 0.000 -0.378
278 Cu 1 11.000 5.689 5.689 0.000 -0.378
279 Cu 1 11.000 5.689 5.689 -0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.622 2.622 -0.000 0.756
282 O 2 6.000 2.622 2.622 0.000 0.756
283 Cu 1 11.000 5.689 5.689 0.000 -0.378
284 Cu 1 11.000 5.689 5.689 -0.000 -0.378
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 0.000 -0.378
287 O 2 6.000 2.622 2.622 -0.000 0.756
288 O 2 6.000 2.622 2.622 -0.000 0.756
289 Cu 1 11.000 5.689 5.689 -0.000 -0.378
290 Cu 1 11.000 5.689 5.689 -0.000 -0.378
291 Cu 1 11.000 5.689 5.689 0.000 -0.378
292 Cu 1 11.000 5.689 5.689 -0.000 -0.378
293 O 2 6.000 2.622 2.622 -0.000 0.756
294 O 2 6.000 2.622 2.622 -0.000 0.756
295 Cu 1 11.000 5.689 5.689 -0.000 -0.378
296 Cu 1 11.000 5.689 5.689 0.000 -0.378
297 Cu 1 11.000 5.689 5.689 0.000 -0.378
298 Cu 1 11.000 5.689 5.689 -0.000 -0.378
299 O 2 6.000 2.622 2.622 -0.000 0.756
300 O 2 6.000 2.622 2.622 -0.000 0.756
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.689 5.689 0.000 -0.378
303 Cu 1 11.000 5.689 5.689 0.000 -0.378
304 Cu 1 11.000 5.689 5.689 -0.000 -0.378
305 O 2 6.000 2.622 2.622 -0.000 0.756
306 O 2 6.000 2.622 2.622 0.000 0.756
307 Cu 1 11.000 5.689 5.689 -0.000 -0.378
308 Cu 1 11.000 5.689 5.689 -0.000 -0.378
309 Cu 1 11.000 5.689 5.689 0.000 -0.378
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.622 2.622 -0.000 0.756
312 O 2 6.000 2.622 2.622 0.000 0.756
313 Cu 1 11.000 5.689 5.689 0.000 -0.378
314 Cu 1 11.000 5.689 5.689 0.000 -0.378
315 Cu 1 11.000 5.689 5.689 0.000 -0.378
316 Cu 1 11.000 5.689 5.689 -0.000 -0.378
317 O 2 6.000 2.622 2.622 -0.000 0.756
318 O 2 6.000 2.622 2.622 -0.000 0.756
319 Cu 1 11.000 5.689 5.689 0.000 -0.378
320 Cu 1 11.000 5.689 5.689 0.000 -0.378
321 Cu 1 11.000 5.689 5.689 0.000 -0.378
322 Cu 1 11.000 5.689 5.689 -0.000 -0.378
323 O 2 6.000 2.622 2.622 -0.000 0.756
324 O 2 6.000 2.622 2.622 0.000 0.756
325 Cu 1 11.000 5.689 5.689 -0.000 -0.378
326 Cu 1 11.000 5.689 5.689 0.000 -0.378
327 Cu 1 11.000 5.689 5.689 -0.000 -0.378
328 Cu 1 11.000 5.689 5.689 -0.000 -0.378
329 O 2 6.000 2.622 2.622 0.000 0.756
330 O 2 6.000 2.622 2.622 -0.000 0.756
331 Cu 1 11.000 5.689 5.689 0.000 -0.378
332 Cu 1 11.000 5.689 5.689 0.000 -0.378
333 Cu 1 11.000 5.689 5.689 0.000 -0.378
334 Cu 1 11.000 5.689 5.689 -0.000 -0.378
335 O 2 6.000 2.622 2.622 0.000 0.756
336 O 2 6.000 2.622 2.622 0.000 0.756
337 Cu 1 11.000 5.689 5.689 0.000 -0.378
338 Cu 1 11.000 5.689 5.689 -0.000 -0.378
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.622 2.622 0.000 0.756
342 O 2 6.000 2.622 2.622 0.000 0.756
343 Cu 1 11.000 5.689 5.689 0.000 -0.378
344 Cu 1 11.000 5.689 5.689 -0.000 -0.378
345 Cu 1 11.000 5.689 5.689 -0.000 -0.378
346 Cu 1 11.000 5.689 5.689 -0.000 -0.378
347 O 2 6.000 2.622 2.622 0.000 0.756
348 O 2 6.000 2.622 2.622 0.000 0.756
349 Cu 1 11.000 5.689 5.689 0.000 -0.378
350 Cu 1 11.000 5.689 5.689 0.000 -0.378
351 Cu 1 11.000 5.689 5.689 -0.000 -0.378
352 Cu 1 11.000 5.689 5.689 0.000 -0.378
353 O 2 6.000 2.622 2.622 0.000 0.756
354 O 2 6.000 2.622 2.622 -0.000 0.756
355 Cu 1 11.000 5.689 5.689 0.000 -0.378
356 Cu 1 11.000 5.689 5.689 0.000 -0.378
357 Cu 1 11.000 5.689 5.689 -0.000 -0.378
358 Cu 1 11.000 5.689 5.689 -0.000 -0.378
359 O 2 6.000 2.622 2.622 0.000 0.756
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 0.000 -0.378
362 Cu 1 11.000 5.689 5.689 -0.000 -0.378
363 Cu 1 11.000 5.689 5.689 0.000 -0.378
364 Cu 1 11.000 5.689 5.689 -0.000 -0.378
365 O 2 6.000 2.622 2.622 0.000 0.756
366 O 2 6.000 2.622 2.622 -0.000 0.756
367 Cu 1 11.000 5.689 5.689 0.000 -0.378
368 Cu 1 11.000 5.689 5.689 -0.000 -0.378
369 Cu 1 11.000 5.689 5.689 0.000 -0.378
370 Cu 1 11.000 5.689 5.689 -0.000 -0.378
371 O 2 6.000 2.622 2.622 0.000 0.756
372 O 2 6.000 2.622 2.622 -0.000 0.756
373 Cu 1 11.000 5.689 5.689 -0.000 -0.378
374 Cu 1 11.000 5.689 5.689 -0.000 -0.378
375 Cu 1 11.000 5.689 5.689 -0.000 -0.378
376 Cu 1 11.000 5.689 5.689 0.000 -0.378
377 O 2 6.000 2.622 2.622 -0.000 0.756
378 O 2 6.000 2.622 2.622 0.000 0.756
379 Cu 1 11.000 5.689 5.689 -0.000 -0.378
380 Cu 1 11.000 5.689 5.689 -0.000 -0.378
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.689 5.689 0.000 -0.378
383 O 2 6.000 2.622 2.622 -0.000 0.756
384 O 2 6.000 2.622 2.622 -0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.611260958341518
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -14340.6112609583
Internal Pressure [bar] = -7.0222827873
Real energy change = -0.0031922729
Predicted change in energy = -0.0000014851
Scaling factor = 0.5653827623
Step size = 0.0005594473
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 213.335
Convergence check :
Max. step size = 0.0005594473
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000645896
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0003761120
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000349431
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -107.0222827873
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
CELL| Volume [angstrom^3]: 4803.228
CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873
CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873
CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 412288 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2416256
PW_GRID| Information for grid number 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3216E-02 Volume (a.u.^3) 32413.7921
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 26
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32413.7921
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 27
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8684E-01 Volume (a.u.^3) 32413.7921
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 28
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32413.7921
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 25
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 26
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 27
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 28
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 61.0 0.00000676 -14340.5645298805 -1.43E+04
2 OT DIIS 0.15E+00 14.8 0.00000493 -14340.5853587677 -2.08E-02
3 OT DIIS 0.15E+00 17.1 0.00000285 -14340.6175051659 -3.21E-02
4 OT DIIS 0.15E+00 14.9 0.00000238 -14340.6189594283 -1.45E-03
5 OT DIIS 0.15E+00 15.9 0.00000171 -14340.6108480459 8.11E-03
6 OT DIIS 0.15E+00 14.2 0.00000146 -14340.6073110024 3.54E-03
7 OT DIIS 0.15E+00 17.2 0.00000117 -14340.6062272712 1.08E-03
8 OT DIIS 0.15E+00 14.5 0.00000105 -14340.6060392202 1.88E-04
9 OT DIIS 0.15E+00 16.9 0.00000092 -14340.6057738808 2.65E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -3583.9995045770 0.0004954230
Core density on regular grids: 3583.9999684920 -0.0000315080
Total charge density on r-space grids: 0.0004639151
Total charge density g-space grids: 0.0004639151
Overlap energy of the core charge distribution: 0.00003283907055
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.39690139540289
Hartree energy: 2736.17540828798519
Exchange-correlation energy: -2446.63481144130037
Dispersion energy: -3.54542684208855
DFT+U energy: 20.46657136488050
Total energy: -14340.60577388083038
Integrated absolute spin density : 0.0040134471
Ideal and single determinant S**2 : 0.000000 0.000004
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381484 5.381478 0.237037 0.000006
2 Cu 1 5.381414 5.381419 0.237167 -0.000005
3 Cu 1 5.381363 5.381374 0.237263 -0.000011
4 Cu 1 5.381647 5.381636 0.236717 0.000011
5 O 2 3.237025 3.237026 -0.474050 -0.000001
6 O 2 3.237028 3.237031 -0.474059 -0.000003
7 Cu 1 5.381640 5.381631 0.236729 0.000009
8 Cu 1 5.381297 5.381310 0.237393 -0.000013
9 Cu 1 5.381399 5.381403 0.237199 -0.000004
10 Cu 1 5.381578 5.381569 0.236853 0.000010
11 O 2 3.237029 3.237029 -0.474058 -0.000000
12 O 2 3.237025 3.237025 -0.474050 -0.000001
13 Cu 1 5.381747 5.381733 0.236520 0.000014
14 Cu 1 5.381298 5.381317 0.237385 -0.000019
15 Cu 1 5.381329 5.381332 0.237339 -0.000003
16 Cu 1 5.381557 5.381550 0.236893 0.000007
17 O 2 3.237022 3.237023 -0.474046 -0.000001
18 O 2 3.237020 3.237021 -0.474042 -0.000001
19 Cu 1 5.381558 5.381547 0.236895 0.000011
20 Cu 1 5.381454 5.381462 0.237084 -0.000009
21 Cu 1 5.381294 5.381305 0.237401 -0.000011
22 Cu 1 5.381654 5.381646 0.236701 0.000008
23 O 2 3.237030 3.237032 -0.474063 -0.000002
24 O 2 3.237029 3.237031 -0.474060 -0.000002
25 Cu 1 5.381313 5.381319 0.237367 -0.000006
26 Cu 1 5.381575 5.381582 0.236843 -0.000007
27 Cu 1 5.381491 5.381494 0.237014 -0.000003
28 Cu 1 5.381535 5.381520 0.236945 0.000016
29 O 2 3.237014 3.237016 -0.474029 -0.000002
30 O 2 3.237018 3.237017 -0.474035 0.000000
31 Cu 1 5.381439 5.381439 0.237122 -0.000001
32 Cu 1 5.381433 5.381445 0.237122 -0.000012
33 Cu 1 5.381666 5.381660 0.236675 0.000006
34 Cu 1 5.381425 5.381414 0.237161 0.000011
35 O 2 3.237019 3.237020 -0.474039 -0.000001
36 O 2 3.237012 3.237014 -0.474026 -0.000001
37 Cu 1 5.381400 5.381398 0.237202 0.000002
38 Cu 1 5.381387 5.381406 0.237206 -0.000019
39 Cu 1 5.381649 5.381637 0.236714 0.000011
40 Cu 1 5.381462 5.381456 0.237082 0.000006
41 O 2 3.237017 3.237017 -0.474034 -0.000000
42 O 2 3.237022 3.237022 -0.474045 0.000000
43 Cu 1 5.381260 5.381265 0.237474 -0.000005
44 Cu 1 5.381507 5.381521 0.236972 -0.000015
45 Cu 1 5.381504 5.381502 0.236994 0.000003
46 Cu 1 5.381626 5.381613 0.236761 0.000013
47 O 2 3.237010 3.237010 -0.474020 -0.000000
48 O 2 3.237023 3.237022 -0.474045 0.000001
49 Cu 1 5.381185 5.381203 0.237611 -0.000018
50 Cu 1 5.381514 5.381517 0.236969 -0.000003
51 Cu 1 5.381655 5.381646 0.236699 0.000009
52 Cu 1 5.381597 5.381585 0.236818 0.000012
53 O 2 3.237026 3.237027 -0.474053 -0.000002
54 O 2 3.237019 3.237019 -0.474038 0.000000
55 Cu 1 5.381356 5.381364 0.237279 -0.000008
56 Cu 1 5.381464 5.381469 0.237067 -0.000005
57 Cu 1 5.381715 5.381705 0.236580 0.000010
58 Cu 1 5.381410 5.381404 0.237186 0.000006
59 O 2 3.237022 3.237023 -0.474045 -0.000001
60 O 2 3.237021 3.237022 -0.474043 -0.000001
61 Cu 1 5.381395 5.381397 0.237208 -0.000002
62 Cu 1 5.381454 5.381464 0.237082 -0.000010
63 Cu 1 5.381769 5.381751 0.236480 0.000018
64 Cu 1 5.381359 5.381361 0.237280 -0.000002
65 O 2 3.237014 3.237014 -0.474028 -0.000000
66 O 2 3.237025 3.237026 -0.474051 -0.000001
67 Cu 1 5.381193 5.381204 0.237603 -0.000012
68 Cu 1 5.381493 5.381501 0.237006 -0.000008
69 Cu 1 5.381685 5.381669 0.236646 0.000016
70 Cu 1 5.381494 5.381491 0.237015 0.000003
71 O 2 3.237009 3.237009 -0.474019 0.000000
72 O 2 3.237013 3.237014 -0.474027 -0.000000
73 Cu 1 5.381433 5.381437 0.237130 -0.000004
74 Cu 1 5.381384 5.381384 0.237231 0.000000
75 Cu 1 5.381477 5.381477 0.237046 -0.000000
76 Cu 1 5.381665 5.381659 0.236676 0.000007
77 O 2 3.237029 3.237030 -0.474059 -0.000001
78 O 2 3.237032 3.237033 -0.474065 -0.000001
79 Cu 1 5.381597 5.381597 0.236805 -0.000000
80 Cu 1 5.381367 5.381371 0.237262 -0.000004
81 Cu 1 5.381454 5.381452 0.237094 0.000002
82 Cu 1 5.381501 5.381498 0.237001 0.000004
83 O 2 3.237031 3.237031 -0.474062 -0.000000
84 O 2 3.237022 3.237022 -0.474044 -0.000000
85 Cu 1 5.381749 5.381740 0.236511 0.000009
86 Cu 1 5.381381 5.381390 0.237229 -0.000009
87 Cu 1 5.381429 5.381424 0.237147 0.000005
88 Cu 1 5.381435 5.381438 0.237127 -0.000003
89 O 2 3.237027 3.237028 -0.474055 -0.000001
90 O 2 3.237027 3.237028 -0.474055 -0.000001
91 Cu 1 5.381523 5.381521 0.236956 0.000003
92 Cu 1 5.381374 5.381379 0.237247 -0.000005
93 Cu 1 5.381437 5.381435 0.237128 0.000002
94 Cu 1 5.381651 5.381649 0.236700 0.000003
95 O 2 3.237013 3.237014 -0.474028 -0.000001
96 O 2 3.237028 3.237030 -0.474058 -0.000001
97 Cu 1 5.381481 5.381477 0.237043 0.000004
98 Cu 1 5.381407 5.381409 0.237184 -0.000002
99 Cu 1 5.381509 5.381511 0.236980 -0.000001
100 Cu 1 5.381497 5.381496 0.237008 0.000001
101 O 2 3.237028 3.237028 -0.474056 -0.000000
102 O 2 3.237024 3.237025 -0.474049 -0.000001
103 Cu 1 5.381586 5.381582 0.236831 0.000004
104 Cu 1 5.381363 5.381371 0.237265 -0.000008
105 Cu 1 5.381520 5.381514 0.236966 0.000006
106 Cu 1 5.381502 5.381502 0.236997 -0.000000
107 O 2 3.237009 3.237010 -0.474019 -0.000001
108 O 2 3.237026 3.237026 -0.474052 -0.000000
109 Cu 1 5.381579 5.381572 0.236849 0.000007
110 Cu 1 5.381443 5.381452 0.237105 -0.000009
111 Cu 1 5.381476 5.381470 0.237054 0.000006
112 Cu 1 5.381542 5.381542 0.236916 -0.000001
113 O 2 3.237033 3.237034 -0.474067 -0.000000
114 O 2 3.237046 3.237047 -0.474093 -0.000001
115 Cu 1 5.381514 5.381507 0.236979 0.000008
116 Cu 1 5.381420 5.381427 0.237153 -0.000007
117 Cu 1 5.381527 5.381525 0.236949 0.000002
118 Cu 1 5.381529 5.381529 0.236942 -0.000000
119 O 2 3.237041 3.237042 -0.474082 -0.000001
120 O 2 3.237035 3.237036 -0.474071 -0.000001
121 Cu 1 5.381403 5.381409 0.237188 -0.000006
122 Cu 1 5.381513 5.381518 0.236969 -0.000005
123 Cu 1 5.381573 5.381567 0.236861 0.000006
124 Cu 1 5.381468 5.381461 0.237072 0.000007
125 O 2 3.237025 3.237028 -0.474053 -0.000002
126 O 2 3.237026 3.237026 -0.474052 -0.000001
127 Cu 1 5.381455 5.381458 0.237087 -0.000003
128 Cu 1 5.381467 5.381474 0.237059 -0.000007
129 Cu 1 5.381616 5.381605 0.236778 0.000011
130 Cu 1 5.381481 5.381478 0.237041 0.000003
131 O 2 3.237021 3.237021 -0.474041 -0.000000
132 O 2 3.237028 3.237029 -0.474056 -0.000001
133 Cu 1 5.381370 5.381372 0.237258 -0.000002
134 Cu 1 5.381395 5.381409 0.237196 -0.000014
135 Cu 1 5.381656 5.381640 0.236704 0.000016
136 Cu 1 5.381543 5.381541 0.236916 0.000002
137 O 2 3.237023 3.237024 -0.474047 -0.000001
138 O 2 3.237037 3.237037 -0.474073 0.000000
139 Cu 1 5.381284 5.381290 0.237426 -0.000007
140 Cu 1 5.381479 5.381490 0.237031 -0.000011
141 Cu 1 5.381623 5.381611 0.236766 0.000012
142 Cu 1 5.381564 5.381559 0.236877 0.000005
143 O 2 3.237033 3.237036 -0.474069 -0.000003
144 O 2 3.237029 3.237029 -0.474058 -0.000000
145 Cu 1 5.381208 5.381226 0.237566 -0.000018
146 Cu 1 5.381524 5.381525 0.236951 -0.000001
147 Cu 1 5.381754 5.381737 0.236509 0.000017
148 Cu 1 5.381472 5.381470 0.237057 0.000002
149 O 2 3.237020 3.237023 -0.474044 -0.000003
150 O 2 3.237028 3.237027 -0.474055 0.000000
151 Cu 1 5.381307 5.381319 0.237373 -0.000012
152 Cu 1 5.381595 5.381595 0.236810 0.000000
153 Cu 1 5.381671 5.381657 0.236672 0.000015
154 Cu 1 5.381358 5.381359 0.237282 -0.000001
155 O 2 3.237025 3.237027 -0.474052 -0.000001
156 O 2 3.237035 3.237036 -0.474071 -0.000001
157 Cu 1 5.381291 5.381298 0.237411 -0.000007
158 Cu 1 5.381603 5.381607 0.236790 -0.000004
159 Cu 1 5.381775 5.381755 0.236470 0.000021
160 Cu 1 5.381295 5.381303 0.237402 -0.000009
161 O 2 3.237035 3.237036 -0.474071 -0.000001
162 O 2 3.237034 3.237036 -0.474070 -0.000001
163 Cu 1 5.381149 5.381162 0.237689 -0.000014
164 Cu 1 5.381532 5.381537 0.236931 -0.000005
165 Cu 1 5.381790 5.381768 0.236442 0.000021
166 Cu 1 5.381424 5.381427 0.237148 -0.000003
167 O 2 3.237025 3.237028 -0.474053 -0.000003
168 O 2 3.237020 3.237020 -0.474040 -0.000001
169 Cu 1 5.381363 5.381371 0.237267 -0.000008
170 Cu 1 5.381492 5.381488 0.237019 0.000004
171 Cu 1 5.381620 5.381611 0.236769 0.000009
172 Cu 1 5.381452 5.381456 0.237091 -0.000004
173 O 2 3.237027 3.237027 -0.474054 -0.000000
174 O 2 3.237018 3.237017 -0.474035 0.000000
175 Cu 1 5.381482 5.381485 0.237032 -0.000003
176 Cu 1 5.381542 5.381542 0.236916 -0.000000
177 Cu 1 5.381498 5.381489 0.237012 0.000009
178 Cu 1 5.381397 5.381402 0.237202 -0.000005
179 O 2 3.237020 3.237020 -0.474040 -0.000000
180 O 2 3.237017 3.237017 -0.474034 0.000000
181 Cu 1 5.381550 5.381548 0.236902 0.000002
182 Cu 1 5.381537 5.381540 0.236923 -0.000002
183 Cu 1 5.381523 5.381512 0.236966 0.000011
184 Cu 1 5.381355 5.381364 0.237280 -0.000009
185 O 2 3.237029 3.237029 -0.474058 -0.000000
186 O 2 3.237039 3.237039 -0.474078 -0.000000
187 Cu 1 5.381414 5.381414 0.237172 -0.000000
188 Cu 1 5.381493 5.381492 0.237014 0.000001
189 Cu 1 5.381668 5.381656 0.236676 0.000012
190 Cu 1 5.381386 5.381395 0.237219 -0.000009
191 O 2 3.237028 3.237029 -0.474057 -0.000000
192 O 2 3.237024 3.237025 -0.474048 -0.000001
193 Cu 1 5.381425 5.381427 0.237148 -0.000001
194 Cu 1 5.381545 5.381542 0.236912 0.000003
195 Cu 1 5.381495 5.381495 0.237010 -0.000000
196 Cu 1 5.381454 5.381454 0.237093 -0.000000
197 O 2 3.237019 3.237019 -0.474038 -0.000000
198 O 2 3.237014 3.237014 -0.474028 -0.000000
199 Cu 1 5.381418 5.381418 0.237164 0.000000
200 Cu 1 5.381505 5.381508 0.236987 -0.000002
201 Cu 1 5.381483 5.381477 0.237040 0.000006
202 Cu 1 5.381492 5.381493 0.237015 -0.000001
203 O 2 3.237024 3.237025 -0.474049 -0.000001
204 O 2 3.237022 3.237023 -0.474045 -0.000001
205 Cu 1 5.381480 5.381476 0.237044 0.000004
206 Cu 1 5.381436 5.381444 0.237119 -0.000008
207 Cu 1 5.381556 5.381547 0.236898 0.000009
208 Cu 1 5.381473 5.381477 0.237050 -0.000003
209 O 2 3.237031 3.237031 -0.474061 0.000000
210 O 2 3.237037 3.237038 -0.474076 -0.000001
211 Cu 1 5.381494 5.381491 0.237015 0.000003
212 Cu 1 5.381436 5.381438 0.237127 -0.000002
213 Cu 1 5.381592 5.381587 0.236821 0.000005
214 Cu 1 5.381415 5.381419 0.237166 -0.000004
215 O 2 3.237036 3.237036 -0.474072 -0.000000
216 O 2 3.237024 3.237025 -0.474049 -0.000001
217 Cu 1 5.381377 5.381387 0.237235 -0.000010
218 Cu 1 5.381536 5.381539 0.236925 -0.000002
219 Cu 1 5.381567 5.381559 0.236874 0.000007
220 Cu 1 5.381477 5.381470 0.237053 0.000006
221 O 2 3.237022 3.237024 -0.474046 -0.000001
222 O 2 3.237030 3.237030 -0.474060 -0.000001
223 Cu 1 5.381356 5.381363 0.237281 -0.000007
224 Cu 1 5.381522 5.381526 0.236952 -0.000005
225 Cu 1 5.381641 5.381629 0.236730 0.000012
226 Cu 1 5.381469 5.381467 0.237064 0.000002
227 O 2 3.237024 3.237025 -0.474049 -0.000001
228 O 2 3.237040 3.237040 -0.474080 -0.000000
229 Cu 1 5.381309 5.381314 0.237377 -0.000005
230 Cu 1 5.381372 5.381383 0.237246 -0.000011
231 Cu 1 5.381796 5.381775 0.236429 0.000021
232 Cu 1 5.381470 5.381472 0.237058 -0.000002
233 O 2 3.237035 3.237036 -0.474071 -0.000000
234 O 2 3.237038 3.237040 -0.474078 -0.000002
235 Cu 1 5.381359 5.381366 0.237275 -0.000006
236 Cu 1 5.381415 5.381424 0.237162 -0.000009
237 Cu 1 5.381702 5.381687 0.236611 0.000015
238 Cu 1 5.381467 5.381464 0.237069 0.000003
239 O 2 3.237030 3.237031 -0.474060 -0.000001
240 O 2 3.237025 3.237027 -0.474052 -0.000002
241 Cu 1 5.381242 5.381261 0.237497 -0.000019
242 Cu 1 5.381557 5.381555 0.236889 0.000002
243 Cu 1 5.381638 5.381621 0.236741 0.000016
244 Cu 1 5.381523 5.381519 0.236957 0.000004
245 O 2 3.237029 3.237030 -0.474058 -0.000001
246 O 2 3.237045 3.237046 -0.474091 -0.000000
247 Cu 1 5.381285 5.381299 0.237416 -0.000014
248 Cu 1 5.381654 5.381653 0.236693 0.000001
249 Cu 1 5.381633 5.381616 0.236750 0.000017
250 Cu 1 5.381439 5.381442 0.237119 -0.000003
251 O 2 3.237040 3.237041 -0.474081 -0.000002
252 O 2 3.237047 3.237046 -0.474093 0.000001
253 Cu 1 5.381299 5.381307 0.237394 -0.000008
254 Cu 1 5.381545 5.381547 0.236908 -0.000002
255 Cu 1 5.381809 5.381786 0.236404 0.000023
256 Cu 1 5.381332 5.381341 0.237328 -0.000009
257 O 2 3.237052 3.237054 -0.474106 -0.000002
258 O 2 3.237043 3.237045 -0.474088 -0.000003
259 Cu 1 5.381257 5.381271 0.237472 -0.000015
260 Cu 1 5.381443 5.381446 0.237111 -0.000003
261 Cu 1 5.381808 5.381784 0.236409 0.000024
262 Cu 1 5.381428 5.381433 0.237138 -0.000005
263 O 2 3.237030 3.237031 -0.474061 -0.000000
264 O 2 3.237029 3.237031 -0.474060 -0.000002
265 Cu 1 5.381362 5.381372 0.237266 -0.000009
266 Cu 1 5.381588 5.381581 0.236831 0.000008
267 Cu 1 5.381519 5.381511 0.236970 0.000009
268 Cu 1 5.381499 5.381504 0.236997 -0.000004
269 O 2 3.237022 3.237022 -0.474044 -0.000001
270 O 2 3.237018 3.237019 -0.474036 -0.000001
271 Cu 1 5.381407 5.381414 0.237178 -0.000007
272 Cu 1 5.381628 5.381624 0.236748 0.000003
273 Cu 1 5.381468 5.381458 0.237074 0.000010
274 Cu 1 5.381463 5.381469 0.237068 -0.000006
275 O 2 3.237035 3.237036 -0.474071 -0.000002
276 O 2 3.237037 3.237037 -0.474073 0.000000
277 Cu 1 5.381533 5.381533 0.236934 0.000000
278 Cu 1 5.381632 5.381629 0.236739 0.000003
279 Cu 1 5.381546 5.381532 0.236922 0.000014
280 Cu 1 5.381315 5.381327 0.237359 -0.000012
281 O 2 3.237039 3.237039 -0.474078 0.000000
282 O 2 3.237042 3.237043 -0.474086 -0.000001
283 Cu 1 5.381472 5.381475 0.237053 -0.000003
284 Cu 1 5.381512 5.381508 0.236980 0.000003
285 Cu 1 5.381620 5.381607 0.236773 0.000013
286 Cu 1 5.381344 5.381354 0.237303 -0.000010
287 O 2 3.237029 3.237029 -0.474057 -0.000000
288 O 2 3.237022 3.237022 -0.474044 -0.000000
289 Cu 1 5.381486 5.381484 0.237030 0.000001
290 Cu 1 5.381516 5.381516 0.236968 0.000000
291 Cu 1 5.381307 5.381320 0.237373 -0.000012
292 Cu 1 5.381607 5.381597 0.236795 0.000010
293 O 2 3.237018 3.237018 -0.474036 -0.000001
294 O 2 3.237014 3.237015 -0.474030 -0.000001
295 Cu 1 5.381547 5.381543 0.236910 0.000003
296 Cu 1 5.381406 5.381414 0.237180 -0.000008
297 Cu 1 5.381404 5.381407 0.237189 -0.000003
298 Cu 1 5.381557 5.381548 0.236895 0.000009
299 O 2 3.237026 3.237026 -0.474053 0.000000
300 O 2 3.237008 3.237009 -0.474016 -0.000001
301 Cu 1 5.381671 5.381662 0.236667 0.000009
302 Cu 1 5.381300 5.381315 0.237385 -0.000015
303 Cu 1 5.381431 5.381431 0.237138 -0.000000
304 Cu 1 5.381491 5.381488 0.237021 0.000003
305 O 2 3.237030 3.237031 -0.474061 -0.000001
306 O 2 3.237017 3.237016 -0.474033 0.000001
307 Cu 1 5.381624 5.381614 0.236762 0.000009
308 Cu 1 5.381392 5.381400 0.237208 -0.000007
309 Cu 1 5.381348 5.381357 0.237296 -0.000009
310 Cu 1 5.381571 5.381564 0.236865 0.000007
311 O 2 3.237025 3.237027 -0.474052 -0.000002
312 O 2 3.237009 3.237011 -0.474020 -0.000001
313 Cu 1 5.381330 5.381340 0.237330 -0.000010
314 Cu 1 5.381567 5.381572 0.236861 -0.000004
315 Cu 1 5.381498 5.381500 0.237002 -0.000002
316 Cu 1 5.381540 5.381523 0.236937 0.000017
317 O 2 3.237013 3.237014 -0.474027 -0.000001
318 O 2 3.237019 3.237020 -0.474038 -0.000001
319 Cu 1 5.381368 5.381372 0.237260 -0.000004
320 Cu 1 5.381461 5.381470 0.237070 -0.000009
321 Cu 1 5.381656 5.381649 0.236695 0.000007
322 Cu 1 5.381450 5.381440 0.237111 0.000010
323 O 2 3.237011 3.237013 -0.474024 -0.000002
324 O 2 3.237020 3.237022 -0.474042 -0.000002
325 Cu 1 5.381387 5.381388 0.237225 -0.000001
326 Cu 1 5.381303 5.381320 0.237376 -0.000017
327 Cu 1 5.381778 5.381762 0.236461 0.000016
328 Cu 1 5.381422 5.381418 0.237161 0.000004
329 O 2 3.237017 3.237018 -0.474035 -0.000001
330 O 2 3.237017 3.237019 -0.474036 -0.000002
331 Cu 1 5.381366 5.381371 0.237263 -0.000006
332 Cu 1 5.381418 5.381429 0.237154 -0.000011
333 Cu 1 5.381598 5.381592 0.236809 0.000006
334 Cu 1 5.381503 5.381494 0.237003 0.000010
335 O 2 3.237016 3.237015 -0.474031 0.000002
336 O 2 3.237018 3.237020 -0.474038 -0.000002
337 Cu 1 5.381260 5.381279 0.237460 -0.000019
338 Cu 1 5.381508 5.381508 0.236984 -0.000001
339 Cu 1 5.381570 5.381562 0.236868 0.000008
340 Cu 1 5.381612 5.381602 0.236786 0.000011
341 O 2 3.237030 3.237030 -0.474060 -0.000000
342 O 2 3.237032 3.237034 -0.474066 -0.000001
343 Cu 1 5.381346 5.381357 0.237296 -0.000011
344 Cu 1 5.381506 5.381507 0.236987 -0.000001
345 Cu 1 5.381647 5.381638 0.236715 0.000010
346 Cu 1 5.381525 5.381518 0.236957 0.000007
347 O 2 3.237037 3.237038 -0.474075 -0.000001
348 O 2 3.237036 3.237037 -0.474074 -0.000001
349 Cu 1 5.381461 5.381465 0.237074 -0.000004
350 Cu 1 5.381356 5.381363 0.237281 -0.000008
351 Cu 1 5.381763 5.381744 0.236492 0.000019
352 Cu 1 5.381372 5.381375 0.237253 -0.000004
353 O 2 3.237038 3.237039 -0.474077 -0.000001
354 O 2 3.237028 3.237031 -0.474059 -0.000002
355 Cu 1 5.381331 5.381343 0.237326 -0.000012
356 Cu 1 5.381341 5.381349 0.237309 -0.000008
357 Cu 1 5.381682 5.381666 0.236652 0.000016
358 Cu 1 5.381544 5.381540 0.236915 0.000004
359 O 2 3.237029 3.237027 -0.474056 0.000002
360 O 2 3.237019 3.237021 -0.474040 -0.000002
361 Cu 1 5.381466 5.381472 0.237062 -0.000007
362 Cu 1 5.381438 5.381434 0.237128 0.000004
363 Cu 1 5.381325 5.381327 0.237349 -0.000002
364 Cu 1 5.381748 5.381739 0.236513 0.000009
365 O 2 3.237027 3.237028 -0.474055 -0.000001
366 O 2 3.237027 3.237029 -0.474056 -0.000002
367 Cu 1 5.381564 5.381567 0.236869 -0.000003
368 Cu 1 5.381458 5.381458 0.237084 0.000001
369 Cu 1 5.381361 5.381359 0.237280 0.000002
370 Cu 1 5.381614 5.381610 0.236775 0.000004
371 O 2 3.237031 3.237031 -0.474061 -0.000000
372 O 2 3.237033 3.237034 -0.474067 -0.000001
373 Cu 1 5.381743 5.381737 0.236520 0.000006
374 Cu 1 5.381379 5.381384 0.237237 -0.000004
375 Cu 1 5.381413 5.381408 0.237179 0.000006
376 Cu 1 5.381416 5.381420 0.237164 -0.000005
377 O 2 3.237043 3.237045 -0.474088 -0.000002
378 O 2 3.237027 3.237027 -0.474054 0.000001
379 Cu 1 5.381631 5.381629 0.236740 0.000002
380 Cu 1 5.381335 5.381336 0.237329 -0.000001
381 Cu 1 5.381422 5.381419 0.237159 0.000004
382 Cu 1 5.381574 5.381575 0.236851 -0.000001
383 O 2 3.237025 3.237026 -0.474051 -0.000001
384 O 2 3.237024 3.237025 -0.474050 -0.000001
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 Cu 1 11.000 5.689 5.689 0.000 -0.378
3 Cu 1 11.000 5.689 5.689 0.000 -0.378
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.622 2.622 -0.000 0.756
6 O 2 6.000 2.622 2.622 -0.000 0.756
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.689 5.689 0.000 -0.378
9 Cu 1 11.000 5.689 5.689 0.000 -0.378
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 O 2 6.000 2.622 2.622 0.000 0.756
12 O 2 6.000 2.622 2.622 -0.000 0.756
13 Cu 1 11.000 5.689 5.689 -0.000 -0.378
14 Cu 1 11.000 5.689 5.689 0.000 -0.378
15 Cu 1 11.000 5.689 5.689 0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.622 2.622 -0.000 0.756
18 O 2 6.000 2.622 2.622 -0.000 0.756
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.689 5.689 0.000 -0.378
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 O 2 6.000 2.622 2.622 -0.000 0.756
24 O 2 6.000 2.622 2.622 -0.000 0.756
25 Cu 1 11.000 5.689 5.689 0.000 -0.378
26 Cu 1 11.000 5.689 5.689 0.000 -0.378
27 Cu 1 11.000 5.689 5.689 0.000 -0.378
28 Cu 1 11.000 5.689 5.689 -0.000 -0.378
29 O 2 6.000 2.622 2.622 -0.000 0.756
30 O 2 6.000 2.622 2.622 0.000 0.756
31 Cu 1 11.000 5.689 5.689 -0.000 -0.378
32 Cu 1 11.000 5.689 5.689 0.000 -0.378
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.689 5.689 -0.000 -0.378
35 O 2 6.000 2.622 2.622 -0.000 0.756
36 O 2 6.000 2.622 2.622 -0.000 0.756
37 Cu 1 11.000 5.689 5.689 -0.000 -0.378
38 Cu 1 11.000 5.689 5.689 0.000 -0.378
39 Cu 1 11.000 5.689 5.689 -0.000 -0.378
40 Cu 1 11.000 5.689 5.689 -0.000 -0.378
41 O 2 6.000 2.622 2.622 0.000 0.756
42 O 2 6.000 2.622 2.622 0.000 0.756
43 Cu 1 11.000 5.689 5.689 0.000 -0.378
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.689 5.689 -0.000 -0.378
46 Cu 1 11.000 5.689 5.689 -0.000 -0.378
47 O 2 6.000 2.622 2.622 0.000 0.756
48 O 2 6.000 2.622 2.622 0.000 0.756
49 Cu 1 11.000 5.689 5.689 0.000 -0.378
50 Cu 1 11.000 5.689 5.689 0.000 -0.378
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.378
53 O 2 6.000 2.622 2.622 -0.000 0.756
54 O 2 6.000 2.622 2.622 0.000 0.756
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 Cu 1 11.000 5.689 5.689 0.000 -0.378
57 Cu 1 11.000 5.689 5.689 -0.000 -0.378
58 Cu 1 11.000 5.689 5.689 -0.000 -0.378
59 O 2 6.000 2.622 2.622 -0.000 0.756
60 O 2 6.000 2.622 2.622 -0.000 0.756
61 Cu 1 11.000 5.689 5.689 0.000 -0.378
62 Cu 1 11.000 5.689 5.689 0.000 -0.378
63 Cu 1 11.000 5.689 5.689 -0.000 -0.378
64 Cu 1 11.000 5.689 5.689 0.000 -0.378
65 O 2 6.000 2.622 2.622 0.000 0.756
66 O 2 6.000 2.622 2.622 -0.000 0.756
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.689 5.689 0.000 -0.378
69 Cu 1 11.000 5.689 5.689 -0.000 -0.378
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.622 2.622 0.000 0.756
72 O 2 6.000 2.622 2.622 0.000 0.756
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.622 2.622 -0.000 0.756
78 O 2 6.000 2.622 2.622 -0.000 0.756
79 Cu 1 11.000 5.689 5.689 0.000 -0.378
80 Cu 1 11.000 5.689 5.689 0.000 -0.378
81 Cu 1 11.000 5.689 5.689 0.000 -0.378
82 Cu 1 11.000 5.689 5.689 0.000 -0.378
83 O 2 6.000 2.622 2.622 0.000 0.756
84 O 2 6.000 2.622 2.622 0.000 0.756
85 Cu 1 11.000 5.689 5.689 -0.000 -0.378
86 Cu 1 11.000 5.689 5.689 0.000 -0.378
87 Cu 1 11.000 5.689 5.689 -0.000 -0.378
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.622 2.622 -0.000 0.756
90 O 2 6.000 2.622 2.622 -0.000 0.756
91 Cu 1 11.000 5.689 5.689 -0.000 -0.378
92 Cu 1 11.000 5.689 5.689 0.000 -0.378
93 Cu 1 11.000 5.689 5.689 0.000 -0.378
94 Cu 1 11.000 5.689 5.689 -0.000 -0.378
95 O 2 6.000 2.622 2.622 -0.000 0.756
96 O 2 6.000 2.622 2.622 -0.000 0.756
97 Cu 1 11.000 5.689 5.689 -0.000 -0.378
98 Cu 1 11.000 5.689 5.689 0.000 -0.378
99 Cu 1 11.000 5.689 5.689 0.000 -0.378
100 Cu 1 11.000 5.689 5.689 -0.000 -0.378
101 O 2 6.000 2.622 2.622 -0.000 0.756
102 O 2 6.000 2.622 2.622 -0.000 0.756
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 0.000 -0.378
105 Cu 1 11.000 5.689 5.689 0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.622 2.622 -0.000 0.756
108 O 2 6.000 2.622 2.622 0.000 0.756
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.689 5.689 0.000 -0.378
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.689 5.689 0.000 -0.378
113 O 2 6.000 2.622 2.622 0.000 0.756
114 O 2 6.000 2.622 2.622 -0.000 0.756
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.689 5.689 0.000 -0.378
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 0.000 -0.378
119 O 2 6.000 2.622 2.622 -0.000 0.756
120 O 2 6.000 2.622 2.622 -0.000 0.756
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.689 5.689 0.000 -0.378
123 Cu 1 11.000 5.689 5.689 -0.000 -0.378
124 Cu 1 11.000 5.689 5.689 -0.000 -0.378
125 O 2 6.000 2.622 2.622 -0.000 0.756
126 O 2 6.000 2.622 2.622 -0.000 0.756
127 Cu 1 11.000 5.689 5.689 0.000 -0.378
128 Cu 1 11.000 5.689 5.689 0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.378
131 O 2 6.000 2.622 2.622 0.000 0.756
132 O 2 6.000 2.622 2.622 -0.000 0.756
133 Cu 1 11.000 5.689 5.689 0.000 -0.378
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 -0.000 -0.378
136 Cu 1 11.000 5.689 5.689 -0.000 -0.378
137 O 2 6.000 2.622 2.622 -0.000 0.756
138 O 2 6.000 2.622 2.622 0.000 0.756
139 Cu 1 11.000 5.689 5.689 0.000 -0.378
140 Cu 1 11.000 5.689 5.689 0.000 -0.378
141 Cu 1 11.000 5.689 5.689 -0.000 -0.378
142 Cu 1 11.000 5.689 5.689 -0.000 -0.378
143 O 2 6.000 2.622 2.622 -0.000 0.756
144 O 2 6.000 2.622 2.622 0.000 0.756
145 Cu 1 11.000 5.689 5.689 0.000 -0.378
146 Cu 1 11.000 5.689 5.689 0.000 -0.378
147 Cu 1 11.000 5.689 5.689 -0.000 -0.378
148 Cu 1 11.000 5.689 5.689 0.000 -0.378
149 O 2 6.000 2.622 2.622 -0.000 0.756
150 O 2 6.000 2.622 2.622 0.000 0.756
151 Cu 1 11.000 5.689 5.689 0.000 -0.378
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 Cu 1 11.000 5.689 5.689 -0.000 -0.378
154 Cu 1 11.000 5.689 5.689 0.000 -0.378
155 O 2 6.000 2.622 2.622 -0.000 0.756
156 O 2 6.000 2.622 2.622 -0.000 0.756
157 Cu 1 11.000 5.689 5.689 0.000 -0.378
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.689 5.689 -0.000 -0.378
160 Cu 1 11.000 5.689 5.689 0.000 -0.378
161 O 2 6.000 2.622 2.622 -0.000 0.756
162 O 2 6.000 2.622 2.622 -0.000 0.756
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.689 5.689 0.000 -0.378
165 Cu 1 11.000 5.689 5.689 -0.000 -0.378
166 Cu 1 11.000 5.689 5.689 0.000 -0.378
167 O 2 6.000 2.622 2.622 -0.000 0.756
168 O 2 6.000 2.622 2.622 -0.000 0.756
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.689 5.689 -0.000 -0.378
172 Cu 1 11.000 5.689 5.689 0.000 -0.378
173 O 2 6.000 2.622 2.622 0.000 0.756
174 O 2 6.000 2.622 2.622 0.000 0.756
175 Cu 1 11.000 5.689 5.689 0.000 -0.378
176 Cu 1 11.000 5.689 5.689 0.000 -0.378
177 Cu 1 11.000 5.689 5.689 -0.000 -0.378
178 Cu 1 11.000 5.689 5.689 0.000 -0.378
179 O 2 6.000 2.622 2.622 0.000 0.756
180 O 2 6.000 2.622 2.622 0.000 0.756
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 0.000 -0.378
183 Cu 1 11.000 5.689 5.689 -0.000 -0.378
184 Cu 1 11.000 5.689 5.689 0.000 -0.378
185 O 2 6.000 2.622 2.622 0.000 0.756
186 O 2 6.000 2.622 2.622 -0.000 0.756
187 Cu 1 11.000 5.689 5.689 0.000 -0.378
188 Cu 1 11.000 5.689 5.689 -0.000 -0.378
189 Cu 1 11.000 5.689 5.689 -0.000 -0.378
190 Cu 1 11.000 5.689 5.689 0.000 -0.378
191 O 2 6.000 2.622 2.622 -0.000 0.756
192 O 2 6.000 2.622 2.622 -0.000 0.756
193 Cu 1 11.000 5.689 5.689 0.000 -0.378
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.622 2.622 0.000 0.756
198 O 2 6.000 2.622 2.622 0.000 0.756
199 Cu 1 11.000 5.689 5.689 0.000 -0.378
200 Cu 1 11.000 5.689 5.689 0.000 -0.378
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.689 5.689 0.000 -0.378
203 O 2 6.000 2.622 2.622 -0.000 0.756
204 O 2 6.000 2.622 2.622 -0.000 0.756
205 Cu 1 11.000 5.689 5.689 -0.000 -0.378
206 Cu 1 11.000 5.689 5.689 0.000 -0.378
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 0.000 -0.378
209 O 2 6.000 2.622 2.622 0.000 0.756
210 O 2 6.000 2.622 2.622 -0.000 0.756
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.689 5.689 0.000 -0.378
213 Cu 1 11.000 5.689 5.689 -0.000 -0.378
214 Cu 1 11.000 5.689 5.689 0.000 -0.378
215 O 2 6.000 2.622 2.622 -0.000 0.756
216 O 2 6.000 2.622 2.622 -0.000 0.756
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.689 5.689 0.000 -0.378
219 Cu 1 11.000 5.689 5.689 -0.000 -0.378
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.622 2.622 -0.000 0.756
222 O 2 6.000 2.622 2.622 -0.000 0.756
223 Cu 1 11.000 5.689 5.689 0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.378
225 Cu 1 11.000 5.689 5.689 -0.000 -0.378
226 Cu 1 11.000 5.689 5.689 -0.000 -0.378
227 O 2 6.000 2.622 2.622 -0.000 0.756
228 O 2 6.000 2.622 2.622 -0.000 0.756
229 Cu 1 11.000 5.689 5.689 0.000 -0.378
230 Cu 1 11.000 5.689 5.689 0.000 -0.378
231 Cu 1 11.000 5.689 5.689 -0.000 -0.378
232 Cu 1 11.000 5.689 5.689 0.000 -0.378
233 O 2 6.000 2.622 2.622 0.000 0.756
234 O 2 6.000 2.622 2.622 -0.000 0.756
235 Cu 1 11.000 5.689 5.689 0.000 -0.378
236 Cu 1 11.000 5.689 5.689 0.000 -0.378
237 Cu 1 11.000 5.689 5.689 -0.000 -0.378
238 Cu 1 11.000 5.689 5.689 0.000 -0.378
239 O 2 6.000 2.622 2.622 -0.000 0.756
240 O 2 6.000 2.622 2.622 -0.000 0.756
241 Cu 1 11.000 5.689 5.689 0.000 -0.378
242 Cu 1 11.000 5.689 5.689 0.000 -0.378
243 Cu 1 11.000 5.689 5.689 -0.000 -0.378
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.622 2.622 -0.000 0.756
246 O 2 6.000 2.622 2.622 0.000 0.756
247 Cu 1 11.000 5.689 5.689 0.000 -0.378
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 0.000 -0.378
251 O 2 6.000 2.622 2.622 -0.000 0.756
252 O 2 6.000 2.622 2.622 0.000 0.756
253 Cu 1 11.000 5.689 5.689 0.000 -0.378
254 Cu 1 11.000 5.689 5.689 0.000 -0.378
255 Cu 1 11.000 5.689 5.689 -0.000 -0.378
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.622 2.622 -0.000 0.756
258 O 2 6.000 2.622 2.622 -0.000 0.756
259 Cu 1 11.000 5.689 5.689 0.000 -0.378
260 Cu 1 11.000 5.689 5.689 0.000 -0.378
261 Cu 1 11.000 5.689 5.689 -0.000 -0.378
262 Cu 1 11.000 5.689 5.689 0.000 -0.378
263 O 2 6.000 2.622 2.622 0.000 0.756
264 O 2 6.000 2.622 2.622 -0.000 0.756
265 Cu 1 11.000 5.689 5.689 0.000 -0.378
266 Cu 1 11.000 5.689 5.689 -0.000 -0.378
267 Cu 1 11.000 5.689 5.689 -0.000 -0.378
268 Cu 1 11.000 5.689 5.689 0.000 -0.378
269 O 2 6.000 2.622 2.622 -0.000 0.756
270 O 2 6.000 2.622 2.622 -0.000 0.756
271 Cu 1 11.000 5.689 5.689 0.000 -0.378
272 Cu 1 11.000 5.689 5.689 -0.000 -0.378
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.756
276 O 2 6.000 2.622 2.622 0.000 0.756
277 Cu 1 11.000 5.689 5.689 0.000 -0.378
278 Cu 1 11.000 5.689 5.689 -0.000 -0.378
279 Cu 1 11.000 5.689 5.689 -0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.622 2.622 0.000 0.756
282 O 2 6.000 2.622 2.622 -0.000 0.756
283 Cu 1 11.000 5.689 5.689 0.000 -0.378
284 Cu 1 11.000 5.689 5.689 -0.000 -0.378
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 0.000 -0.378
287 O 2 6.000 2.622 2.622 0.000 0.756
288 O 2 6.000 2.622 2.622 0.000 0.756
289 Cu 1 11.000 5.689 5.689 -0.000 -0.378
290 Cu 1 11.000 5.689 5.689 -0.000 -0.378
291 Cu 1 11.000 5.689 5.689 0.000 -0.378
292 Cu 1 11.000 5.689 5.689 -0.000 -0.378
293 O 2 6.000 2.622 2.622 -0.000 0.756
294 O 2 6.000 2.622 2.622 -0.000 0.756
295 Cu 1 11.000 5.689 5.689 -0.000 -0.378
296 Cu 1 11.000 5.689 5.689 0.000 -0.378
297 Cu 1 11.000 5.689 5.689 0.000 -0.378
298 Cu 1 11.000 5.689 5.689 -0.000 -0.378
299 O 2 6.000 2.622 2.622 0.000 0.756
300 O 2 6.000 2.622 2.622 -0.000 0.756
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.689 5.689 0.000 -0.378
303 Cu 1 11.000 5.689 5.689 0.000 -0.378
304 Cu 1 11.000 5.689 5.689 -0.000 -0.378
305 O 2 6.000 2.622 2.622 -0.000 0.756
306 O 2 6.000 2.622 2.622 0.000 0.756
307 Cu 1 11.000 5.689 5.689 -0.000 -0.378
308 Cu 1 11.000 5.689 5.689 0.000 -0.378
309 Cu 1 11.000 5.689 5.689 0.000 -0.378
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.622 2.622 -0.000 0.756
312 O 2 6.000 2.622 2.622 -0.000 0.756
313 Cu 1 11.000 5.689 5.689 0.000 -0.378
314 Cu 1 11.000 5.689 5.689 0.000 -0.378
315 Cu 1 11.000 5.689 5.689 0.000 -0.378
316 Cu 1 11.000 5.689 5.689 -0.000 -0.378
317 O 2 6.000 2.622 2.622 -0.000 0.756
318 O 2 6.000 2.622 2.622 -0.000 0.756
319 Cu 1 11.000 5.689 5.689 0.000 -0.378
320 Cu 1 11.000 5.689 5.689 0.000 -0.378
321 Cu 1 11.000 5.689 5.689 -0.000 -0.378
322 Cu 1 11.000 5.689 5.689 -0.000 -0.378
323 O 2 6.000 2.622 2.622 -0.000 0.756
324 O 2 6.000 2.622 2.622 -0.000 0.756
325 Cu 1 11.000 5.689 5.689 0.000 -0.378
326 Cu 1 11.000 5.689 5.689 0.000 -0.378
327 Cu 1 11.000 5.689 5.689 -0.000 -0.378
328 Cu 1 11.000 5.689 5.689 -0.000 -0.378
329 O 2 6.000 2.622 2.622 -0.000 0.756
330 O 2 6.000 2.622 2.622 -0.000 0.756
331 Cu 1 11.000 5.689 5.689 0.000 -0.378
332 Cu 1 11.000 5.689 5.689 0.000 -0.378
333 Cu 1 11.000 5.689 5.689 -0.000 -0.378
334 Cu 1 11.000 5.689 5.689 -0.000 -0.378
335 O 2 6.000 2.622 2.622 0.000 0.756
336 O 2 6.000 2.622 2.622 -0.000 0.756
337 Cu 1 11.000 5.689 5.689 0.000 -0.378
338 Cu 1 11.000 5.689 5.689 0.000 -0.378
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.622 2.622 0.000 0.756
342 O 2 6.000 2.622 2.622 -0.000 0.756
343 Cu 1 11.000 5.689 5.689 0.000 -0.378
344 Cu 1 11.000 5.689 5.689 0.000 -0.378
345 Cu 1 11.000 5.689 5.689 -0.000 -0.378
346 Cu 1 11.000 5.689 5.689 -0.000 -0.378
347 O 2 6.000 2.622 2.622 -0.000 0.756
348 O 2 6.000 2.622 2.622 -0.000 0.756
349 Cu 1 11.000 5.689 5.689 0.000 -0.378
350 Cu 1 11.000 5.689 5.689 0.000 -0.378
351 Cu 1 11.000 5.689 5.689 -0.000 -0.378
352 Cu 1 11.000 5.689 5.689 0.000 -0.378
353 O 2 6.000 2.622 2.622 -0.000 0.756
354 O 2 6.000 2.622 2.622 -0.000 0.756
355 Cu 1 11.000 5.689 5.689 0.000 -0.378
356 Cu 1 11.000 5.689 5.689 0.000 -0.378
357 Cu 1 11.000 5.689 5.689 -0.000 -0.378
358 Cu 1 11.000 5.689 5.689 -0.000 -0.378
359 O 2 6.000 2.622 2.622 0.000 0.756
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 0.000 -0.378
362 Cu 1 11.000 5.689 5.689 -0.000 -0.378
363 Cu 1 11.000 5.689 5.689 0.000 -0.378
364 Cu 1 11.000 5.689 5.689 -0.000 -0.378
365 O 2 6.000 2.622 2.622 -0.000 0.756
366 O 2 6.000 2.622 2.622 -0.000 0.756
367 Cu 1 11.000 5.689 5.689 0.000 -0.378
368 Cu 1 11.000 5.689 5.689 0.000 -0.378
369 Cu 1 11.000 5.689 5.689 0.000 -0.378
370 Cu 1 11.000 5.689 5.689 -0.000 -0.378
371 O 2 6.000 2.622 2.622 0.000 0.756
372 O 2 6.000 2.622 2.622 -0.000 0.756
373 Cu 1 11.000 5.689 5.689 -0.000 -0.378
374 Cu 1 11.000 5.689 5.689 0.000 -0.378
375 Cu 1 11.000 5.689 5.689 -0.000 -0.378
376 Cu 1 11.000 5.689 5.689 0.000 -0.378
377 O 2 6.000 2.622 2.622 -0.000 0.756
378 O 2 6.000 2.622 2.622 0.000 0.756
379 Cu 1 11.000 5.689 5.689 -0.000 -0.378
380 Cu 1 11.000 5.689 5.689 0.000 -0.378
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.689 5.689 -0.000 -0.378
383 O 2 6.000 2.622 2.622 -0.000 0.756
384 O 2 6.000 2.622 2.622 -0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.723
8 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.723
14 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.723
20 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.723
28 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.723
37 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.723
38 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.723
50 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.723
52 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.723
62 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.723
68 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.723
74 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.723
92 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.723
98 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.723
103 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.723
104 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.723
109 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.723
130 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.723
133 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.723
146 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.723
148 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.723
158 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.723
164 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.723
188 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.723
195 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.723
205 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.723
207 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.723
214 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.723
220 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.723
230 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.723
232 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.723
236 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.723
238 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.723
244 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.723
247 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.723
253 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.723
256 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.723
260 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.723
262 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.723
266 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.723
272 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.723
273 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.723
278 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.723
279 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.723
284 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.723
285 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.723
289 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.723
290 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.723
291 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.723
296 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.723
297 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.723
302 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.723
304 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.723
308 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.723
319 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.723
325 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.723
326 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.723
328 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.723
331 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.723
338 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.723
344 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.723
345 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.723
350 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.723
356 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.723
362 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.723
363 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.723
368 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.723
369 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.723
374 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.723
375 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.723
380 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.723
381 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.605070949668516
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -14340.6050709497
Internal Pressure [bar] = 122.2826357979
Real energy change = 0.0061900087
Predicted change in energy = -0.0000018872
Scaling factor = 0.5653827623
Step size = 0.0005984734
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 226.328
Convergence check :
Max. step size = 0.0005984734
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0001043407
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0001058672
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000241521
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 22.2826357979
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
CELL| Volume [angstrom^3]: 4803.228
CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873
CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873
CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.999
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 64.1 0.00000287 -14340.6015300105 -1.43E+04
2 OT DIIS 0.15E+00 15.3 0.00000264 -14340.5996056148 1.92E-03
3 OT DIIS 0.15E+00 14.6 0.00000214 -14340.5956170077 3.99E-03
4 OT DIIS 0.15E+00 15.4 0.00000159 -14340.6002400797 -4.62E-03
5 OT DIIS 0.15E+00 15.4 0.00000102 -14340.6088111015 -8.57E-03
6 OT DIIS 0.15E+00 15.1 0.00000084 -14340.6092722480 -4.61E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -3583.9995045791 0.0004954209
Core density on regular grids: 3583.9999684920 -0.0000315080
Total charge density on r-space grids: 0.0004639130
Total charge density g-space grids: 0.0004639130
Overlap energy of the core charge distribution: 0.00003283907055
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.37468410264592
Hartree energy: 2736.18729485370568
Exchange-correlation energy: -2446.62723192091062
Dispersion energy: -3.54542684208855
DFT+U energy: 20.46582420439789
Total energy: -14340.60927224796251
Integrated absolute spin density : 0.0028369760
Ideal and single determinant S**2 : 0.000000 0.000001
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381545 5.381554 0.236901 -0.000009
2 Cu 1 5.381523 5.381526 0.236950 -0.000003
3 Cu 1 5.381475 5.381460 0.237065 0.000015
4 Cu 1 5.381489 5.381488 0.237023 0.000002
5 O 2 3.237008 3.237014 -0.474022 -0.000006
6 O 2 3.237001 3.236998 -0.473999 0.000003
7 Cu 1 5.381460 5.381464 0.237075 -0.000004
8 Cu 1 5.381523 5.381515 0.236962 0.000008
9 Cu 1 5.381462 5.381455 0.237084 0.000007
10 Cu 1 5.381454 5.381455 0.237092 -0.000001
11 O 2 3.237008 3.237020 -0.474028 -0.000012
12 O 2 3.237008 3.237013 -0.474021 -0.000005
13 Cu 1 5.381416 5.381423 0.237160 -0.000007
14 Cu 1 5.381398 5.381381 0.237221 0.000017
15 Cu 1 5.381590 5.381585 0.236825 0.000006
16 Cu 1 5.381555 5.381558 0.236887 -0.000003
17 O 2 3.237002 3.237000 -0.474002 0.000001
18 O 2 3.237001 3.237008 -0.474009 -0.000007
19 Cu 1 5.381608 5.381622 0.236770 -0.000014
20 Cu 1 5.381290 5.381292 0.237418 -0.000002
21 Cu 1 5.381592 5.381573 0.236835 0.000019
22 Cu 1 5.381585 5.381585 0.236831 -0.000000
23 O 2 3.237005 3.237006 -0.474011 -0.000001
24 O 2 3.236988 3.236985 -0.473973 0.000003
25 Cu 1 5.381485 5.381489 0.237026 -0.000003
26 Cu 1 5.381393 5.381393 0.237214 0.000000
27 Cu 1 5.381663 5.381651 0.236686 0.000013
28 Cu 1 5.381594 5.381601 0.236806 -0.000007
29 O 2 3.237000 3.237004 -0.474004 -0.000003
30 O 2 3.236976 3.236974 -0.473950 0.000003
31 Cu 1 5.381444 5.381446 0.237111 -0.000002
32 Cu 1 5.381458 5.381455 0.237087 0.000003
33 Cu 1 5.381486 5.381481 0.237033 0.000005
34 Cu 1 5.381540 5.381537 0.236923 0.000003
35 O 2 3.237001 3.237004 -0.474005 -0.000004
36 O 2 3.237006 3.237010 -0.474016 -0.000003
37 Cu 1 5.381486 5.381489 0.237026 -0.000003
38 Cu 1 5.381400 5.381390 0.237210 0.000011
39 Cu 1 5.381519 5.381518 0.236962 0.000001
40 Cu 1 5.381549 5.381550 0.236901 -0.000001
41 O 2 3.237016 3.237019 -0.474035 -0.000003
42 O 2 3.237013 3.237016 -0.474028 -0.000003
43 Cu 1 5.381587 5.381590 0.236823 -0.000003
44 Cu 1 5.381420 5.381404 0.237177 0.000016
45 Cu 1 5.381629 5.381618 0.236753 0.000011
46 Cu 1 5.381463 5.381470 0.237068 -0.000007
47 O 2 3.236983 3.236984 -0.473966 -0.000001
48 O 2 3.236997 3.237007 -0.474004 -0.000010
49 Cu 1 5.381458 5.381448 0.237093 0.000010
50 Cu 1 5.381471 5.381472 0.237057 -0.000001
51 Cu 1 5.381569 5.381566 0.236864 0.000003
52 Cu 1 5.381420 5.381421 0.237159 -0.000001
53 O 2 3.237015 3.237020 -0.474035 -0.000004
54 O 2 3.237007 3.237016 -0.474023 -0.000009
55 Cu 1 5.381378 5.381375 0.237248 0.000003
56 Cu 1 5.381519 5.381520 0.236961 -0.000001
57 Cu 1 5.381489 5.381485 0.237026 0.000004
58 Cu 1 5.381522 5.381518 0.236961 0.000004
59 O 2 3.237004 3.237005 -0.474009 -0.000001
60 O 2 3.237007 3.237011 -0.474017 -0.000004
61 Cu 1 5.381534 5.381535 0.236931 -0.000001
62 Cu 1 5.381429 5.381427 0.237144 0.000002
63 Cu 1 5.381516 5.381515 0.236969 0.000001
64 Cu 1 5.381523 5.381519 0.236959 0.000004
65 O 2 3.237001 3.237005 -0.474006 -0.000004
66 O 2 3.236997 3.236998 -0.473995 -0.000000
67 Cu 1 5.381482 5.381475 0.237044 0.000007
68 Cu 1 5.381362 5.381358 0.237279 0.000004
69 Cu 1 5.381574 5.381577 0.236849 -0.000003
70 Cu 1 5.381636 5.381636 0.236728 -0.000000
71 O 2 3.237010 3.237012 -0.474022 -0.000003
72 O 2 3.237009 3.237011 -0.474020 -0.000002
73 Cu 1 5.381413 5.381410 0.237176 0.000003
74 Cu 1 5.381479 5.381481 0.237040 -0.000002
75 Cu 1 5.381493 5.381488 0.237019 0.000005
76 Cu 1 5.381502 5.381501 0.236996 0.000001
77 O 2 3.237002 3.237003 -0.474006 -0.000001
78 O 2 3.237001 3.237001 -0.474001 -0.000000
79 Cu 1 5.381529 5.381530 0.236941 -0.000001
80 Cu 1 5.381469 5.381469 0.237062 0.000000
81 Cu 1 5.381475 5.381468 0.237057 0.000006
82 Cu 1 5.381593 5.381594 0.236813 -0.000001
83 O 2 3.236987 3.236991 -0.473978 -0.000003
84 O 2 3.237011 3.237014 -0.474025 -0.000002
85 Cu 1 5.381403 5.381405 0.237192 -0.000003
86 Cu 1 5.381443 5.381440 0.237116 0.000003
87 Cu 1 5.381558 5.381554 0.236888 0.000004
88 Cu 1 5.381553 5.381551 0.236896 0.000002
89 O 2 3.237000 3.237002 -0.474002 -0.000002
90 O 2 3.237008 3.237013 -0.474021 -0.000005
91 Cu 1 5.381572 5.381574 0.236854 -0.000002
92 Cu 1 5.381580 5.381580 0.236840 0.000001
93 Cu 1 5.381638 5.381636 0.236726 0.000002
94 Cu 1 5.381289 5.381282 0.237429 0.000007
95 O 2 3.237001 3.237004 -0.474005 -0.000003
96 O 2 3.237007 3.237013 -0.474020 -0.000006
97 Cu 1 5.381460 5.381467 0.237073 -0.000007
98 Cu 1 5.381542 5.381544 0.236914 -0.000002
99 Cu 1 5.381514 5.381507 0.236979 0.000006
100 Cu 1 5.381494 5.381489 0.237016 0.000005
101 O 2 3.237005 3.237012 -0.474017 -0.000008
102 O 2 3.237012 3.237011 -0.474023 0.000000
103 Cu 1 5.381508 5.381509 0.236984 -0.000001
104 Cu 1 5.381598 5.381599 0.236803 -0.000002
105 Cu 1 5.381344 5.381333 0.237324 0.000011
106 Cu 1 5.381519 5.381517 0.236965 0.000002
107 O 2 3.237012 3.237020 -0.474032 -0.000009
108 O 2 3.237000 3.237008 -0.474008 -0.000008
109 Cu 1 5.381510 5.381512 0.236978 -0.000002
110 Cu 1 5.381284 5.381276 0.237439 0.000008
111 Cu 1 5.381619 5.381619 0.236762 0.000000
112 Cu 1 5.381455 5.381453 0.237092 0.000001
113 O 2 3.237010 3.237012 -0.474023 -0.000002
114 O 2 3.236993 3.236994 -0.473987 -0.000001
115 Cu 1 5.381407 5.381413 0.237180 -0.000006
116 Cu 1 5.381547 5.381546 0.236907 0.000001
117 Cu 1 5.381544 5.381538 0.236918 0.000005
118 Cu 1 5.381487 5.381483 0.237031 0.000004
119 O 2 3.236998 3.236999 -0.473997 -0.000001
120 O 2 3.236987 3.236988 -0.473975 -0.000001
121 Cu 1 5.381300 5.381301 0.237399 -0.000001
122 Cu 1 5.381478 5.381479 0.237043 -0.000001
123 Cu 1 5.381581 5.381576 0.236843 0.000006
124 Cu 1 5.381583 5.381584 0.236832 -0.000001
125 O 2 3.237002 3.237013 -0.474015 -0.000011
126 O 2 3.237000 3.237000 -0.474001 0.000000
127 Cu 1 5.381365 5.381364 0.237271 0.000001
128 Cu 1 5.381513 5.381515 0.236972 -0.000001
129 Cu 1 5.381636 5.381635 0.236728 0.000001
130 Cu 1 5.381501 5.381498 0.237001 0.000003
131 O 2 3.236998 3.237006 -0.474004 -0.000008
132 O 2 3.237000 3.237004 -0.474004 -0.000004
133 Cu 1 5.381518 5.381520 0.236962 -0.000002
134 Cu 1 5.381500 5.381497 0.237003 0.000003
135 Cu 1 5.381700 5.381702 0.236598 -0.000002
136 Cu 1 5.381278 5.381271 0.237451 0.000007
137 O 2 3.237001 3.236998 -0.473998 0.000003
138 O 2 3.237001 3.237010 -0.474011 -0.000009
139 Cu 1 5.381474 5.381473 0.237053 0.000001
140 Cu 1 5.381437 5.381433 0.237130 0.000005
141 Cu 1 5.381620 5.381617 0.236764 0.000003
142 Cu 1 5.381496 5.381497 0.237007 -0.000002
143 O 2 3.236985 3.236989 -0.473974 -0.000004
144 O 2 3.237002 3.237005 -0.474007 -0.000003
145 Cu 1 5.381376 5.381371 0.237253 0.000004
146 Cu 1 5.381610 5.381614 0.236776 -0.000005
147 Cu 1 5.381397 5.381386 0.237217 0.000011
148 Cu 1 5.381538 5.381537 0.236925 0.000001
149 O 2 3.237010 3.237007 -0.474017 0.000003
150 O 2 3.237010 3.237018 -0.474027 -0.000008
151 Cu 1 5.381532 5.381539 0.236929 -0.000007
152 Cu 1 5.381403 5.381401 0.237195 0.000002
153 Cu 1 5.381649 5.381647 0.236704 0.000003
154 Cu 1 5.381457 5.381454 0.237089 0.000004
155 O 2 3.236998 3.236995 -0.473993 0.000003
156 O 2 3.237006 3.237011 -0.474017 -0.000004
157 Cu 1 5.381478 5.381479 0.237043 -0.000001
158 Cu 1 5.381398 5.381397 0.237205 0.000001
159 Cu 1 5.381614 5.381610 0.236776 0.000003
160 Cu 1 5.381507 5.381508 0.236985 -0.000002
161 O 2 3.237008 3.237009 -0.474017 -0.000001
162 O 2 3.237001 3.237002 -0.474003 -0.000000
163 Cu 1 5.381403 5.381399 0.237197 0.000004
164 Cu 1 5.381485 5.381484 0.237031 0.000000
165 Cu 1 5.381614 5.381614 0.236772 -0.000000
166 Cu 1 5.381468 5.381465 0.237067 0.000003
167 O 2 3.237003 3.237000 -0.474003 0.000002
168 O 2 3.237009 3.237013 -0.474022 -0.000004
169 Cu 1 5.381489 5.381487 0.237024 0.000002
170 Cu 1 5.381497 5.381497 0.237007 -0.000000
171 Cu 1 5.381443 5.381437 0.237120 0.000006
172 Cu 1 5.381518 5.381514 0.236967 0.000004
173 O 2 3.236995 3.236994 -0.473989 0.000000
174 O 2 3.237004 3.237010 -0.474015 -0.000006
175 Cu 1 5.381398 5.381396 0.237206 0.000002
176 Cu 1 5.381551 5.381552 0.236898 -0.000001
177 Cu 1 5.381575 5.381572 0.236853 0.000002
178 Cu 1 5.381569 5.381571 0.236860 -0.000002
179 O 2 3.237005 3.237008 -0.474013 -0.000003
180 O 2 3.237011 3.237012 -0.474023 -0.000001
181 Cu 1 5.381510 5.381511 0.236979 -0.000001
182 Cu 1 5.381504 5.381508 0.236988 -0.000004
183 Cu 1 5.381716 5.381719 0.236565 -0.000003
184 Cu 1 5.381376 5.381370 0.237254 0.000006
185 O 2 3.237019 3.237025 -0.474044 -0.000007
186 O 2 3.236980 3.236979 -0.473959 0.000001
187 Cu 1 5.381407 5.381405 0.237188 0.000001
188 Cu 1 5.381481 5.381483 0.237035 -0.000002
189 Cu 1 5.381450 5.381445 0.237105 0.000006
190 Cu 1 5.381591 5.381589 0.236820 0.000002
191 O 2 3.237000 3.237006 -0.474006 -0.000006
192 O 2 3.237007 3.237012 -0.474019 -0.000005
193 Cu 1 5.381591 5.381596 0.236813 -0.000005
194 Cu 1 5.381440 5.381441 0.237119 -0.000001
195 Cu 1 5.381450 5.381441 0.237109 0.000009
196 Cu 1 5.381479 5.381471 0.237051 0.000008
197 O 2 3.237007 3.237009 -0.474015 -0.000002
198 O 2 3.237011 3.237017 -0.474028 -0.000007
199 Cu 1 5.381550 5.381552 0.236898 -0.000002
200 Cu 1 5.381436 5.381434 0.237130 0.000002
201 Cu 1 5.381471 5.381468 0.237062 0.000003
202 Cu 1 5.381512 5.381510 0.236978 0.000003
203 O 2 3.237013 3.237015 -0.474028 -0.000002
204 O 2 3.237000 3.237004 -0.474004 -0.000004
205 Cu 1 5.381556 5.381558 0.236886 -0.000002
206 Cu 1 5.381503 5.381501 0.236997 0.000002
207 Cu 1 5.381541 5.381540 0.236919 0.000001
208 Cu 1 5.381492 5.381489 0.237019 0.000004
209 O 2 3.237002 3.237005 -0.474007 -0.000003
210 O 2 3.237012 3.237016 -0.474028 -0.000004
211 Cu 1 5.381478 5.381481 0.237041 -0.000003
212 Cu 1 5.381467 5.381467 0.237066 -0.000000
213 Cu 1 5.381380 5.381371 0.237249 0.000008
214 Cu 1 5.381599 5.381596 0.236805 0.000003
215 O 2 3.236994 3.236998 -0.473993 -0.000004
216 O 2 3.237005 3.237011 -0.474016 -0.000005
217 Cu 1 5.381446 5.381447 0.237107 -0.000000
218 Cu 1 5.381509 5.381509 0.236982 -0.000001
219 Cu 1 5.381583 5.381577 0.236840 0.000005
220 Cu 1 5.381514 5.381515 0.236970 -0.000001
221 O 2 3.236996 3.237001 -0.473996 -0.000005
222 O 2 3.236994 3.236998 -0.473993 -0.000004
223 Cu 1 5.381434 5.381434 0.237132 0.000000
224 Cu 1 5.381420 5.381418 0.237162 0.000002
225 Cu 1 5.381664 5.381664 0.236672 0.000001
226 Cu 1 5.381464 5.381462 0.237074 0.000002
227 O 2 3.236986 3.236989 -0.473975 -0.000003
228 O 2 3.236990 3.236995 -0.473985 -0.000005
229 Cu 1 5.381439 5.381438 0.237123 0.000001
230 Cu 1 5.381553 5.381555 0.236893 -0.000002
231 Cu 1 5.381499 5.381501 0.237000 -0.000003
232 Cu 1 5.381512 5.381511 0.236978 0.000001
233 O 2 3.236996 3.236998 -0.473994 -0.000002
234 O 2 3.237014 3.237010 -0.474023 0.000004
235 Cu 1 5.381315 5.381313 0.237372 0.000002
236 Cu 1 5.381446 5.381441 0.237112 0.000005
237 Cu 1 5.381655 5.381657 0.236688 -0.000002
238 Cu 1 5.381520 5.381520 0.236961 -0.000000
239 O 2 3.237001 3.237004 -0.474005 -0.000002
240 O 2 3.237007 3.237007 -0.474014 -0.000000
241 Cu 1 5.381442 5.381444 0.237115 -0.000002
242 Cu 1 5.381478 5.381478 0.237044 0.000000
243 Cu 1 5.381565 5.381561 0.236874 0.000003
244 Cu 1 5.381410 5.381409 0.237181 0.000001
245 O 2 3.237005 3.237006 -0.474012 -0.000001
246 O 2 3.237010 3.237011 -0.474022 -0.000001
247 Cu 1 5.381467 5.381471 0.237062 -0.000004
248 Cu 1 5.381403 5.381402 0.237194 0.000001
249 Cu 1 5.381642 5.381641 0.236717 0.000002
250 Cu 1 5.381511 5.381511 0.236978 -0.000000
251 O 2 3.236999 3.237002 -0.474001 -0.000003
252 O 2 3.236980 3.236981 -0.473961 -0.000001
253 Cu 1 5.381419 5.381418 0.237163 0.000000
254 Cu 1 5.381429 5.381428 0.237143 0.000001
255 Cu 1 5.381585 5.381585 0.236830 0.000000
256 Cu 1 5.381492 5.381492 0.237016 0.000000
257 O 2 3.236991 3.236994 -0.473985 -0.000003
258 O 2 3.237001 3.237002 -0.474004 -0.000001
259 Cu 1 5.381427 5.381426 0.237147 0.000001
260 Cu 1 5.381540 5.381541 0.236919 -0.000001
261 Cu 1 5.381488 5.381489 0.237023 -0.000001
262 Cu 1 5.381478 5.381475 0.237046 0.000003
263 O 2 3.237012 3.237015 -0.474027 -0.000002
264 O 2 3.237008 3.237005 -0.474014 0.000003
265 Cu 1 5.381506 5.381507 0.236987 -0.000001
266 Cu 1 5.381426 5.381424 0.237150 0.000002
267 Cu 1 5.381532 5.381528 0.236939 0.000004
268 Cu 1 5.381513 5.381508 0.236978 0.000005
269 O 2 3.236999 3.237001 -0.473999 -0.000002
270 O 2 3.237006 3.237013 -0.474018 -0.000007
271 Cu 1 5.381539 5.381543 0.236917 -0.000004
272 Cu 1 5.381482 5.381484 0.237033 -0.000002
273 Cu 1 5.381632 5.381632 0.236736 0.000001
274 Cu 1 5.381521 5.381520 0.236960 0.000001
275 O 2 3.237020 3.237023 -0.474043 -0.000003
276 O 2 3.237003 3.237007 -0.474011 -0.000004
277 Cu 1 5.381405 5.381400 0.237196 0.000005
278 Cu 1 5.381331 5.381328 0.237341 0.000003
279 Cu 1 5.381670 5.381671 0.236658 -0.000001
280 Cu 1 5.381536 5.381535 0.236929 0.000001
281 O 2 3.236996 3.236999 -0.473995 -0.000003
282 O 2 3.237007 3.237014 -0.474021 -0.000007
283 Cu 1 5.381386 5.381384 0.237230 0.000002
284 Cu 1 5.381532 5.381533 0.236935 -0.000002
285 Cu 1 5.381576 5.381576 0.236848 -0.000000
286 Cu 1 5.381500 5.381493 0.237007 0.000007
287 O 2 3.237015 3.237018 -0.474033 -0.000003
288 O 2 3.237010 3.237014 -0.474024 -0.000004
289 Cu 1 5.381610 5.381614 0.236776 -0.000004
290 Cu 1 5.381495 5.381502 0.237003 -0.000007
291 Cu 1 5.381481 5.381459 0.237060 0.000022
292 Cu 1 5.381609 5.381612 0.236779 -0.000003
293 O 2 3.236999 3.237001 -0.473999 -0.000002
294 O 2 3.236992 3.236995 -0.473987 -0.000003
295 Cu 1 5.381558 5.381558 0.236884 -0.000001
296 Cu 1 5.381483 5.381480 0.237037 0.000002
297 Cu 1 5.381535 5.381529 0.236936 0.000006
298 Cu 1 5.381496 5.381500 0.237005 -0.000004
299 O 2 3.237003 3.237001 -0.474004 0.000002
300 O 2 3.237000 3.237001 -0.474001 -0.000001
301 Cu 1 5.381444 5.381445 0.237111 -0.000001
302 Cu 1 5.381513 5.381504 0.236983 0.000009
303 Cu 1 5.381561 5.381554 0.236885 0.000007
304 Cu 1 5.381567 5.381569 0.236864 -0.000002
305 O 2 3.236997 3.236998 -0.473994 -0.000001
306 O 2 3.237014 3.237024 -0.474038 -0.000010
307 Cu 1 5.381416 5.381424 0.237160 -0.000008
308 Cu 1 5.381504 5.381503 0.236993 0.000001
309 Cu 1 5.381521 5.381501 0.236978 0.000020
310 Cu 1 5.381552 5.381557 0.236890 -0.000005
311 O 2 3.236994 3.236989 -0.473983 0.000005
312 O 2 3.236992 3.236996 -0.473988 -0.000005
313 Cu 1 5.381488 5.381484 0.237028 0.000004
314 Cu 1 5.381520 5.381519 0.236961 0.000001
315 Cu 1 5.381531 5.381515 0.236954 0.000016
316 Cu 1 5.381567 5.381581 0.236852 -0.000014
317 O 2 3.237004 3.237008 -0.474012 -0.000004
318 O 2 3.237002 3.237005 -0.474007 -0.000002
319 Cu 1 5.381395 5.381394 0.237212 0.000001
320 Cu 1 5.381416 5.381413 0.237170 0.000003
321 Cu 1 5.381572 5.381568 0.236860 0.000004
322 Cu 1 5.381581 5.381582 0.236837 -0.000001
323 O 2 3.236994 3.236994 -0.473988 -0.000000
324 O 2 3.237001 3.237007 -0.474008 -0.000007
325 Cu 1 5.381461 5.381461 0.237078 0.000000
326 Cu 1 5.381462 5.381455 0.237083 0.000008
327 Cu 1 5.381447 5.381452 0.237101 -0.000005
328 Cu 1 5.381540 5.381539 0.236920 0.000001
329 O 2 3.237020 3.237025 -0.474045 -0.000005
330 O 2 3.237014 3.237011 -0.474025 0.000003
331 Cu 1 5.381451 5.381447 0.237102 0.000004
332 Cu 1 5.381378 5.381372 0.237250 0.000007
333 Cu 1 5.381515 5.381505 0.236980 0.000011
334 Cu 1 5.381662 5.381671 0.236668 -0.000009
335 O 2 3.237006 3.237015 -0.474021 -0.000009
336 O 2 3.236996 3.236999 -0.473995 -0.000002
337 Cu 1 5.381417 5.381408 0.237175 0.000009
338 Cu 1 5.381559 5.381561 0.236881 -0.000002
339 Cu 1 5.381619 5.381614 0.236767 0.000005
340 Cu 1 5.381647 5.381652 0.236701 -0.000005
341 O 2 3.237009 3.237017 -0.474026 -0.000007
342 O 2 3.237012 3.237016 -0.474028 -0.000003
343 Cu 1 5.381438 5.381436 0.237125 0.000002
344 Cu 1 5.381454 5.381454 0.237092 -0.000000
345 Cu 1 5.381652 5.381651 0.236697 0.000001
346 Cu 1 5.381356 5.381352 0.237292 0.000004
347 O 2 3.236996 3.237000 -0.473995 -0.000004
348 O 2 3.236999 3.237002 -0.474001 -0.000004
349 Cu 1 5.381342 5.381338 0.237320 0.000003
350 Cu 1 5.381524 5.381525 0.236952 -0.000001
351 Cu 1 5.381507 5.381511 0.236982 -0.000004
352 Cu 1 5.381511 5.381507 0.236983 0.000004
353 O 2 3.236991 3.236995 -0.473986 -0.000004
354 O 2 3.237011 3.237011 -0.474021 -0.000000
355 Cu 1 5.381464 5.381460 0.237076 0.000004
356 Cu 1 5.381559 5.381556 0.236885 0.000003
357 Cu 1 5.381526 5.381528 0.236946 -0.000003
358 Cu 1 5.381495 5.381494 0.237012 0.000001
359 O 2 3.237012 3.237025 -0.474037 -0.000013
360 O 2 3.237014 3.237014 -0.474028 -0.000001
361 Cu 1 5.381386 5.381381 0.237233 0.000006
362 Cu 1 5.381511 5.381516 0.236972 -0.000005
363 Cu 1 5.381591 5.381585 0.236824 0.000006
364 Cu 1 5.381414 5.381415 0.237171 -0.000002
365 O 2 3.236996 3.237003 -0.473999 -0.000006
366 O 2 3.236993 3.236993 -0.473986 -0.000000
367 Cu 1 5.381448 5.381444 0.237109 0.000004
368 Cu 1 5.381425 5.381426 0.237148 -0.000001
369 Cu 1 5.381637 5.381636 0.236727 0.000001
370 Cu 1 5.381440 5.381440 0.237119 0.000000
371 O 2 3.237004 3.237008 -0.474011 -0.000004
372 O 2 3.236992 3.236993 -0.473985 -0.000001
373 Cu 1 5.381339 5.381337 0.237324 0.000001
374 Cu 1 5.381435 5.381436 0.237129 -0.000001
375 Cu 1 5.381625 5.381622 0.236753 0.000003
376 Cu 1 5.381556 5.381553 0.236891 0.000003
377 O 2 3.236998 3.236996 -0.473994 0.000001
378 O 2 3.237002 3.237009 -0.474010 -0.000007
379 Cu 1 5.381411 5.381410 0.237179 0.000000
380 Cu 1 5.381585 5.381591 0.236825 -0.000006
381 Cu 1 5.381485 5.381481 0.237034 0.000004
382 Cu 1 5.381460 5.381451 0.237089 0.000009
383 O 2 3.237007 3.237009 -0.474016 -0.000002
384 O 2 3.236996 3.237000 -0.473996 -0.000004
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 0.000 -0.378
2 Cu 1 11.000 5.689 5.689 0.000 -0.378
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 0.000 -0.378
5 O 2 6.000 2.622 2.622 -0.000 0.756
6 O 2 6.000 2.622 2.622 0.000 0.756
7 Cu 1 11.000 5.689 5.689 0.000 -0.378
8 Cu 1 11.000 5.689 5.689 -0.000 -0.378
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.689 5.689 0.000 -0.378
11 O 2 6.000 2.622 2.622 -0.000 0.756
12 O 2 6.000 2.622 2.622 -0.000 0.756
13 Cu 1 11.000 5.689 5.689 0.000 -0.378
14 Cu 1 11.000 5.689 5.689 -0.000 -0.378
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 0.000 -0.378
17 O 2 6.000 2.622 2.622 0.000 0.756
18 O 2 6.000 2.622 2.622 -0.000 0.756
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.689 5.689 0.000 -0.378
21 Cu 1 11.000 5.689 5.689 -0.000 -0.378
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 O 2 6.000 2.622 2.622 -0.000 0.756
24 O 2 6.000 2.622 2.622 0.000 0.756
25 Cu 1 11.000 5.689 5.689 0.000 -0.378
26 Cu 1 11.000 5.689 5.689 0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.378
28 Cu 1 11.000 5.689 5.689 0.000 -0.378
29 O 2 6.000 2.622 2.622 -0.000 0.756
30 O 2 6.000 2.622 2.622 0.000 0.756
31 Cu 1 11.000 5.689 5.689 0.000 -0.378
32 Cu 1 11.000 5.689 5.689 0.000 -0.378
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 Cu 1 11.000 5.689 5.689 0.000 -0.378
35 O 2 6.000 2.622 2.622 -0.000 0.756
36 O 2 6.000 2.622 2.622 -0.000 0.756
37 Cu 1 11.000 5.689 5.689 0.000 -0.378
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.689 5.689 0.000 -0.378
40 Cu 1 11.000 5.689 5.689 0.000 -0.378
41 O 2 6.000 2.622 2.622 -0.000 0.756
42 O 2 6.000 2.622 2.622 -0.000 0.756
43 Cu 1 11.000 5.689 5.689 0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.689 5.689 -0.000 -0.378
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.622 2.622 -0.000 0.756
48 O 2 6.000 2.622 2.622 -0.000 0.756
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.689 5.689 0.000 -0.378
51 Cu 1 11.000 5.689 5.689 0.000 -0.378
52 Cu 1 11.000 5.689 5.689 0.000 -0.378
53 O 2 6.000 2.622 2.622 -0.000 0.756
54 O 2 6.000 2.622 2.622 -0.000 0.756
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 Cu 1 11.000 5.689 5.689 0.000 -0.378
57 Cu 1 11.000 5.689 5.689 -0.000 -0.378
58 Cu 1 11.000 5.689 5.689 -0.000 -0.378
59 O 2 6.000 2.622 2.622 -0.000 0.756
60 O 2 6.000 2.622 2.622 -0.000 0.756
61 Cu 1 11.000 5.689 5.689 0.000 -0.378
62 Cu 1 11.000 5.689 5.689 0.000 -0.378
63 Cu 1 11.000 5.689 5.689 0.000 -0.378
64 Cu 1 11.000 5.689 5.689 0.000 -0.378
65 O 2 6.000 2.622 2.622 -0.000 0.756
66 O 2 6.000 2.622 2.622 -0.000 0.756
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.689 5.689 0.000 -0.378
69 Cu 1 11.000 5.689 5.689 0.000 -0.378
70 Cu 1 11.000 5.689 5.689 0.000 -0.378
71 O 2 6.000 2.622 2.622 -0.000 0.756
72 O 2 6.000 2.622 2.622 -0.000 0.756
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 0.000 -0.378
77 O 2 6.000 2.622 2.622 -0.000 0.756
78 O 2 6.000 2.622 2.622 0.000 0.756
79 Cu 1 11.000 5.689 5.689 0.000 -0.378
80 Cu 1 11.000 5.689 5.689 0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 0.000 -0.378
83 O 2 6.000 2.622 2.622 -0.000 0.756
84 O 2 6.000 2.622 2.622 -0.000 0.756
85 Cu 1 11.000 5.689 5.689 0.000 -0.378
86 Cu 1 11.000 5.689 5.689 0.000 -0.378
87 Cu 1 11.000 5.689 5.689 0.000 -0.378
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.622 2.622 -0.000 0.756
90 O 2 6.000 2.622 2.622 -0.000 0.756
91 Cu 1 11.000 5.689 5.689 0.000 -0.378
92 Cu 1 11.000 5.689 5.689 0.000 -0.378
93 Cu 1 11.000 5.689 5.689 0.000 -0.378
94 Cu 1 11.000 5.689 5.689 0.000 -0.378
95 O 2 6.000 2.622 2.622 -0.000 0.756
96 O 2 6.000 2.622 2.622 -0.000 0.756
97 Cu 1 11.000 5.689 5.689 0.000 -0.378
98 Cu 1 11.000 5.689 5.689 0.000 -0.378
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.689 5.689 0.000 -0.378
101 O 2 6.000 2.622 2.622 -0.000 0.756
102 O 2 6.000 2.622 2.622 0.000 0.756
103 Cu 1 11.000 5.689 5.689 0.000 -0.378
104 Cu 1 11.000 5.689 5.689 0.000 -0.378
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.689 5.689 -0.000 -0.378
107 O 2 6.000 2.622 2.622 -0.000 0.756
108 O 2 6.000 2.622 2.622 -0.000 0.756
109 Cu 1 11.000 5.689 5.689 0.000 -0.378
110 Cu 1 11.000 5.689 5.689 -0.000 -0.378
111 Cu 1 11.000 5.689 5.689 0.000 -0.378
112 Cu 1 11.000 5.689 5.689 0.000 -0.378
113 O 2 6.000 2.622 2.622 -0.000 0.756
114 O 2 6.000 2.622 2.622 -0.000 0.756
115 Cu 1 11.000 5.689 5.689 0.000 -0.378
116 Cu 1 11.000 5.689 5.689 0.000 -0.378
117 Cu 1 11.000 5.689 5.689 -0.000 -0.378
118 Cu 1 11.000 5.689 5.689 0.000 -0.378
119 O 2 6.000 2.622 2.622 -0.000 0.756
120 O 2 6.000 2.622 2.622 -0.000 0.756
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.689 5.689 0.000 -0.378
123 Cu 1 11.000 5.689 5.689 0.000 -0.378
124 Cu 1 11.000 5.689 5.689 0.000 -0.378
125 O 2 6.000 2.622 2.622 -0.000 0.756
126 O 2 6.000 2.622 2.622 0.000 0.756
127 Cu 1 11.000 5.689 5.689 0.000 -0.378
128 Cu 1 11.000 5.689 5.689 0.000 -0.378
129 Cu 1 11.000 5.689 5.689 0.000 -0.378
130 Cu 1 11.000 5.689 5.689 0.000 -0.378
131 O 2 6.000 2.622 2.622 -0.000 0.756
132 O 2 6.000 2.622 2.622 -0.000 0.756
133 Cu 1 11.000 5.689 5.689 0.000 -0.378
134 Cu 1 11.000 5.689 5.689 -0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 -0.000 -0.378
137 O 2 6.000 2.622 2.622 0.000 0.756
138 O 2 6.000 2.622 2.622 -0.000 0.756
139 Cu 1 11.000 5.689 5.689 0.000 -0.378
140 Cu 1 11.000 5.689 5.689 0.000 -0.378
141 Cu 1 11.000 5.689 5.689 0.000 -0.378
142 Cu 1 11.000 5.689 5.689 0.000 -0.378
143 O 2 6.000 2.622 2.622 -0.000 0.756
144 O 2 6.000 2.622 2.622 -0.000 0.756
145 Cu 1 11.000 5.689 5.689 -0.000 -0.378
146 Cu 1 11.000 5.689 5.689 0.000 -0.378
147 Cu 1 11.000 5.689 5.689 -0.000 -0.378
148 Cu 1 11.000 5.689 5.689 0.000 -0.378
149 O 2 6.000 2.622 2.622 0.000 0.756
150 O 2 6.000 2.622 2.622 -0.000 0.756
151 Cu 1 11.000 5.689 5.689 0.000 -0.378
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 Cu 1 11.000 5.689 5.689 -0.000 -0.378
154 Cu 1 11.000 5.689 5.689 0.000 -0.378
155 O 2 6.000 2.622 2.622 0.000 0.756
156 O 2 6.000 2.622 2.622 -0.000 0.756
157 Cu 1 11.000 5.689 5.689 0.000 -0.378
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.689 5.689 0.000 -0.378
160 Cu 1 11.000 5.689 5.689 0.000 -0.378
161 O 2 6.000 2.622 2.622 -0.000 0.756
162 O 2 6.000 2.622 2.622 -0.000 0.756
163 Cu 1 11.000 5.689 5.689 -0.000 -0.378
164 Cu 1 11.000 5.689 5.689 0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.378
166 Cu 1 11.000 5.689 5.689 0.000 -0.378
167 O 2 6.000 2.622 2.622 0.000 0.756
168 O 2 6.000 2.622 2.622 -0.000 0.756
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 0.000 -0.378
171 Cu 1 11.000 5.689 5.689 -0.000 -0.378
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.622 2.622 0.000 0.756
174 O 2 6.000 2.622 2.622 -0.000 0.756
175 Cu 1 11.000 5.689 5.689 0.000 -0.378
176 Cu 1 11.000 5.689 5.689 0.000 -0.378
177 Cu 1 11.000 5.689 5.689 0.000 -0.378
178 Cu 1 11.000 5.689 5.689 0.000 -0.378
179 O 2 6.000 2.622 2.622 -0.000 0.756
180 O 2 6.000 2.622 2.622 -0.000 0.756
181 Cu 1 11.000 5.689 5.689 0.000 -0.378
182 Cu 1 11.000 5.689 5.689 0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.622 2.622 -0.000 0.756
186 O 2 6.000 2.622 2.622 0.000 0.756
187 Cu 1 11.000 5.689 5.689 0.000 -0.378
188 Cu 1 11.000 5.689 5.689 0.000 -0.378
189 Cu 1 11.000 5.689 5.689 0.000 -0.378
190 Cu 1 11.000 5.689 5.689 -0.000 -0.378
191 O 2 6.000 2.622 2.622 -0.000 0.756
192 O 2 6.000 2.622 2.622 -0.000 0.756
193 Cu 1 11.000 5.689 5.689 0.000 -0.378
194 Cu 1 11.000 5.689 5.689 0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 -0.000 -0.378
197 O 2 6.000 2.622 2.622 -0.000 0.756
198 O 2 6.000 2.622 2.622 -0.000 0.756
199 Cu 1 11.000 5.689 5.689 0.000 -0.378
200 Cu 1 11.000 5.689 5.689 0.000 -0.378
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.689 5.689 0.000 -0.378
203 O 2 6.000 2.622 2.622 -0.000 0.756
204 O 2 6.000 2.622 2.622 -0.000 0.756
205 Cu 1 11.000 5.689 5.689 0.000 -0.378
206 Cu 1 11.000 5.689 5.689 -0.000 -0.378
207 Cu 1 11.000 5.689 5.689 0.000 -0.378
208 Cu 1 11.000 5.689 5.689 0.000 -0.378
209 O 2 6.000 2.622 2.622 -0.000 0.756
210 O 2 6.000 2.622 2.622 -0.000 0.756
211 Cu 1 11.000 5.689 5.689 0.000 -0.378
212 Cu 1 11.000 5.689 5.689 0.000 -0.378
213 Cu 1 11.000 5.689 5.689 -0.000 -0.378
214 Cu 1 11.000 5.689 5.689 -0.000 -0.378
215 O 2 6.000 2.622 2.622 -0.000 0.756
216 O 2 6.000 2.622 2.622 -0.000 0.756
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.689 5.689 0.000 -0.378
219 Cu 1 11.000 5.689 5.689 0.000 -0.378
220 Cu 1 11.000 5.689 5.689 0.000 -0.378
221 O 2 6.000 2.622 2.622 -0.000 0.756
222 O 2 6.000 2.622 2.622 -0.000 0.756
223 Cu 1 11.000 5.689 5.689 0.000 -0.378
224 Cu 1 11.000 5.689 5.689 -0.000 -0.378
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.689 5.689 0.000 -0.378
227 O 2 6.000 2.622 2.622 -0.000 0.756
228 O 2 6.000 2.622 2.622 -0.000 0.756
229 Cu 1 11.000 5.689 5.689 0.000 -0.378
230 Cu 1 11.000 5.689 5.689 0.000 -0.378
231 Cu 1 11.000 5.689 5.689 0.000 -0.378
232 Cu 1 11.000 5.689 5.689 0.000 -0.378
233 O 2 6.000 2.622 2.622 -0.000 0.756
234 O 2 6.000 2.622 2.622 0.000 0.756
235 Cu 1 11.000 5.689 5.689 -0.000 -0.378
236 Cu 1 11.000 5.689 5.689 -0.000 -0.378
237 Cu 1 11.000 5.689 5.689 0.000 -0.378
238 Cu 1 11.000 5.689 5.689 0.000 -0.378
239 O 2 6.000 2.622 2.622 -0.000 0.756
240 O 2 6.000 2.622 2.622 -0.000 0.756
241 Cu 1 11.000 5.689 5.689 0.000 -0.378
242 Cu 1 11.000 5.689 5.689 0.000 -0.378
243 Cu 1 11.000 5.689 5.689 0.000 -0.378
244 Cu 1 11.000 5.689 5.689 0.000 -0.378
245 O 2 6.000 2.622 2.622 -0.000 0.756
246 O 2 6.000 2.622 2.622 -0.000 0.756
247 Cu 1 11.000 5.689 5.689 0.000 -0.378
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 0.000 -0.378
250 Cu 1 11.000 5.689 5.689 0.000 -0.378
251 O 2 6.000 2.622 2.622 -0.000 0.756
252 O 2 6.000 2.622 2.622 -0.000 0.756
253 Cu 1 11.000 5.689 5.689 0.000 -0.378
254 Cu 1 11.000 5.689 5.689 0.000 -0.378
255 Cu 1 11.000 5.689 5.689 -0.000 -0.378
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.622 2.622 -0.000 0.756
258 O 2 6.000 2.622 2.622 -0.000 0.756
259 Cu 1 11.000 5.689 5.689 0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.689 5.689 0.000 -0.378
262 Cu 1 11.000 5.689 5.689 -0.000 -0.378
263 O 2 6.000 2.622 2.622 -0.000 0.756
264 O 2 6.000 2.622 2.622 0.000 0.756
265 Cu 1 11.000 5.689 5.689 0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.689 5.689 -0.000 -0.378
269 O 2 6.000 2.622 2.622 -0.000 0.756
270 O 2 6.000 2.622 2.622 -0.000 0.756
271 Cu 1 11.000 5.689 5.689 0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.378
273 Cu 1 11.000 5.689 5.689 0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.756
276 O 2 6.000 2.622 2.622 -0.000 0.756
277 Cu 1 11.000 5.689 5.689 -0.000 -0.378
278 Cu 1 11.000 5.689 5.689 -0.000 -0.378
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 -0.000 -0.378
281 O 2 6.000 2.622 2.622 -0.000 0.756
282 O 2 6.000 2.622 2.622 -0.000 0.756
283 Cu 1 11.000 5.689 5.689 0.000 -0.378
284 Cu 1 11.000 5.689 5.689 0.000 -0.378
285 Cu 1 11.000 5.689 5.689 0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.622 2.622 -0.000 0.756
288 O 2 6.000 2.622 2.622 -0.000 0.756
289 Cu 1 11.000 5.689 5.689 0.000 -0.378
290 Cu 1 11.000 5.689 5.689 0.000 -0.378
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.689 5.689 0.000 -0.378
293 O 2 6.000 2.622 2.622 -0.000 0.756
294 O 2 6.000 2.622 2.622 -0.000 0.756
295 Cu 1 11.000 5.689 5.689 0.000 -0.378
296 Cu 1 11.000 5.689 5.689 0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.689 5.689 0.000 -0.378
299 O 2 6.000 2.622 2.622 0.000 0.756
300 O 2 6.000 2.622 2.622 -0.000 0.756
301 Cu 1 11.000 5.689 5.689 0.000 -0.378
302 Cu 1 11.000 5.689 5.689 -0.000 -0.378
303 Cu 1 11.000 5.689 5.689 -0.000 -0.378
304 Cu 1 11.000 5.689 5.689 0.000 -0.378
305 O 2 6.000 2.622 2.622 -0.000 0.756
306 O 2 6.000 2.622 2.622 -0.000 0.756
307 Cu 1 11.000 5.689 5.689 0.000 -0.378
308 Cu 1 11.000 5.689 5.689 0.000 -0.378
309 Cu 1 11.000 5.689 5.689 -0.000 -0.378
310 Cu 1 11.000 5.689 5.689 0.000 -0.378
311 O 2 6.000 2.622 2.622 0.000 0.756
312 O 2 6.000 2.622 2.622 -0.000 0.756
313 Cu 1 11.000 5.689 5.689 0.000 -0.378
314 Cu 1 11.000 5.689 5.689 0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.378
316 Cu 1 11.000 5.689 5.689 0.000 -0.378
317 O 2 6.000 2.622 2.622 -0.000 0.756
318 O 2 6.000 2.622 2.622 -0.000 0.756
319 Cu 1 11.000 5.689 5.689 0.000 -0.378
320 Cu 1 11.000 5.689 5.689 0.000 -0.378
321 Cu 1 11.000 5.689 5.689 -0.000 -0.378
322 Cu 1 11.000 5.689 5.689 0.000 -0.378
323 O 2 6.000 2.622 2.622 0.000 0.756
324 O 2 6.000 2.622 2.622 -0.000 0.756
325 Cu 1 11.000 5.689 5.689 0.000 -0.378
326 Cu 1 11.000 5.689 5.689 -0.000 -0.378
327 Cu 1 11.000 5.689 5.689 0.000 -0.378
328 Cu 1 11.000 5.689 5.689 0.000 -0.378
329 O 2 6.000 2.622 2.622 -0.000 0.756
330 O 2 6.000 2.622 2.622 0.000 0.756
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 -0.000 -0.378
333 Cu 1 11.000 5.689 5.689 -0.000 -0.378
334 Cu 1 11.000 5.689 5.689 0.000 -0.378
335 O 2 6.000 2.622 2.622 -0.000 0.756
336 O 2 6.000 2.622 2.622 -0.000 0.756
337 Cu 1 11.000 5.689 5.689 -0.000 -0.378
338 Cu 1 11.000 5.689 5.689 0.000 -0.378
339 Cu 1 11.000 5.689 5.689 0.000 -0.378
340 Cu 1 11.000 5.689 5.689 0.000 -0.378
341 O 2 6.000 2.622 2.622 -0.000 0.756
342 O 2 6.000 2.622 2.622 -0.000 0.756
343 Cu 1 11.000 5.689 5.689 0.000 -0.378
344 Cu 1 11.000 5.689 5.689 0.000 -0.378
345 Cu 1 11.000 5.689 5.689 0.000 -0.378
346 Cu 1 11.000 5.689 5.689 -0.000 -0.378
347 O 2 6.000 2.622 2.622 -0.000 0.756
348 O 2 6.000 2.622 2.622 -0.000 0.756
349 Cu 1 11.000 5.689 5.689 0.000 -0.378
350 Cu 1 11.000 5.689 5.689 0.000 -0.378
351 Cu 1 11.000 5.689 5.689 0.000 -0.378
352 Cu 1 11.000 5.689 5.689 0.000 -0.378
353 O 2 6.000 2.622 2.622 -0.000 0.756
354 O 2 6.000 2.622 2.622 0.000 0.756
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 0.000 -0.378
357 Cu 1 11.000 5.689 5.689 0.000 -0.378
358 Cu 1 11.000 5.689 5.689 0.000 -0.378
359 O 2 6.000 2.622 2.622 -0.000 0.756
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 -0.000 -0.378
362 Cu 1 11.000 5.689 5.689 0.000 -0.378
363 Cu 1 11.000 5.689 5.689 -0.000 -0.378
364 Cu 1 11.000 5.689 5.689 0.000 -0.378
365 O 2 6.000 2.622 2.622 -0.000 0.756
366 O 2 6.000 2.622 2.622 0.000 0.756
367 Cu 1 11.000 5.689 5.689 0.000 -0.378
368 Cu 1 11.000 5.689 5.689 0.000 -0.378
369 Cu 1 11.000 5.689 5.689 0.000 -0.378
370 Cu 1 11.000 5.689 5.689 0.000 -0.378
371 O 2 6.000 2.622 2.622 -0.000 0.756
372 O 2 6.000 2.622 2.622 -0.000 0.756
373 Cu 1 11.000 5.689 5.689 0.000 -0.378
374 Cu 1 11.000 5.689 5.689 0.000 -0.378
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.689 5.689 0.000 -0.378
377 O 2 6.000 2.622 2.622 0.000 0.756
378 O 2 6.000 2.622 2.622 -0.000 0.756
379 Cu 1 11.000 5.689 5.689 0.000 -0.378
380 Cu 1 11.000 5.689 5.689 0.000 -0.378
381 Cu 1 11.000 5.689 5.689 0.000 -0.378
382 Cu 1 11.000 5.689 5.689 0.000 -0.378
383 O 2 6.000 2.622 2.622 -0.000 0.756
384 O 2 6.000 2.622 2.622 -0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.609272247962508
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 32 x 32 3053453312 0.0% 100.0% 0.0%
flops 25 x 32 x 32 11744051200 0.0% 100.0% 0.0%
flops 13 x 13 x 96 412676259840 0.0% 100.0% 0.0%
flops 13 x 13 x 64 550235013120 0.0% 100.0% 0.0%
flops 984 x 128 x 340 1370357760000 100.0% 0.0% 0.0%
flops 984 x 128 x 352 1418723328000 100.0% 0.0% 0.0%
flops 984 x 128 x 96 1485790248960 100.0% 0.0% 0.0%
flops 984 x 128 x 64 1981053665280 100.0% 0.0% 0.0%
flops 984 x 128 x 328 2115187507200 100.0% 0.0% 0.0%
flops 1020 x 128 x 340 2840985600000 100.0% 0.0% 0.0%
flops 1020 x 128 x 352 2941255680000 100.0% 0.0% 0.0%
flops 1020 x 128 x 96 3080296857600 100.0% 0.0% 0.0%
flops 13 x 25 x 96 3174432768000 0.0% 100.0% 0.0%
flops 25 x 13 x 96 3174432768000 0.0% 100.0% 0.0%
flops 984 x 160 x 340 3425894400000 100.0% 0.0% 0.0%
flops 984 x 160 x 352 3546808320000 100.0% 0.0% 0.0%
flops 984 x 160 x 96 3714475622400 100.0% 0.0% 0.0%
flops 1020 x 128 x 64 4107062476800 100.0% 0.0% 0.0%
flops 224 x 128 x 96 4151756980224 100.0% 0.0% 0.0%
flops 13 x 25 x 64 4232577024000 0.0% 100.0% 0.0%
flops 25 x 13 x 64 4232577024000 0.0% 100.0% 0.0%
flops 13 x 32 x 13 4235724193792 0.0% 100.0% 0.0%
flops 1020 x 128 x 328 4385144832000 100.0% 0.0% 0.0%
flops 224 x 128 x 340 4841485107200 100.0% 0.0% 0.0%
flops 984 x 160 x 64 4952634163200 100.0% 0.0% 0.0%
flops 224 x 128 x 352 5012361052160 100.0% 0.0% 0.0%
flops 984 x 160 x 328 5287968768000 100.0% 0.0% 0.0%
flops 224 x 128 x 64 5535675973632 0.0% 100.0% 0.0%
flops 1008 x 128 x 340 7018905600000 100.0% 0.0% 0.0%
flops 1020 x 160 x 340 7102464000000 100.0% 0.0% 0.0%
flops 1008 x 128 x 352 7266631680000 100.0% 0.0% 0.0%
flops 1020 x 160 x 352 7353139200000 100.0% 0.0% 0.0%
flops 224 x 128 x 328 7472974659584 100.0% 0.0% 0.0%
flops 1008 x 128 x 96 7610145177600 100.0% 0.0% 0.0%
flops 1020 x 160 x 96 7700742144000 100.0% 0.0% 0.0%
flops 1008 x 128 x 64 10146860236800 100.0% 0.0% 0.0%
flops 1020 x 160 x 64 10267656192000 100.0% 0.0% 0.0%
flops 224 x 160 x 96 10379392450560 100.0% 0.0% 0.0%
flops 1008 x 128 x 328 10833887232000 100.0% 0.0% 0.0%
flops 1020 x 160 x 328 10962862080000 100.0% 0.0% 0.0%
flops 224 x 160 x 340 12103712768000 100.0% 0.0% 0.0%
flops 224 x 160 x 352 12530902630400 100.0% 0.0% 0.0%
flops 25 x 25 x 96 13074186240000 0.0% 100.0% 0.0%
flops 224 x 160 x 64 13839189934080 100.0% 0.0% 0.0%
flops 25 x 25 x 64 17432248320000 0.0% 100.0% 0.0%
flops 1008 x 160 x 340 17547264000000 100.0% 0.0% 0.0%
flops 1008 x 160 x 352 18166579200000 100.0% 0.0% 0.0%
flops 224 x 160 x 328 18682436648960 100.0% 0.0% 0.0%
flops 1008 x 160 x 96 19025362944000 100.0% 0.0% 0.0%
flops 1008 x 160 x 64 25367150592000 100.0% 0.0% 0.0%
flops 1008 x 160 x 328 27084718080000 100.0% 0.0% 0.0%
flops 13 x 32 x 25 33134739456000 0.0% 100.0% 0.0%
flops 25 x 32 x 13 33134739456000 0.0% 100.0% 0.0%
flops 25 x 32 x 25 135937392640000 0.0% 100.0% 0.0%
flops inhomo. stacks 77030875987968 100.0% 0.0% 0.0%
flops total 664.429530E+12 61.1% 38.9% 0.0%
flops max/rank 7.480181E+12 61.9% 38.1% 0.0%
matmuls inhomo. stacks 1354752 100.0% 0.0% 0.0%
matmuls total 7663301120 0.2% 99.8% 0.0%
number of processed stacks 31711080 47.7% 52.3% 0.0%
average stack size 1.0 461.0 0.0
marketing flops 714.121394E+12
-------------------------------------------------------------------------------
# multiplications 8590
max memory usage/rank 1.680122E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 45355200
MPI messages size (bytes):
total size 21.509345E+12
min size 0.000000E+00
max size 3.166080E+06
average size 474.242094E+03
MPI breakdown and total messages size (bytes):
size <= 128 130944 0
128 < size <= 8192 0 0
8192 < size <= 32768 4224 80740352
32768 < size <= 131072 19563456 1850811088896
131072 < size <= 4194304 25656576 19660662765568
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***
*** MPI ranks might lead to poor performance. ***
*** Used ranks: 96 ***
*** Suggested: 100 196 ***
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1604
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1127040 cutoff [a.u.] 200.00
count for grid 2: 764032 cutoff [a.u.] 66.67
count for grid 3: 570752 cutoff [a.u.] 22.22
count for grid 4: 621184 cutoff [a.u.] 7.41
total gridlevel count : 3083008
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 569
MP_Bcast 15224 24427.
MP_Allreduce 89711 429.
MP_Sync 326
MP_Alltoall 39764 971123.
MP_SendRecv 2660 8813.
MP_ISendRecv 151620 18752.
MP_Wait 1169290
MP_comm_split 298
MP_ISend 1061658 228806.
MP_IRecv 1055360 229921.
MP_Recv 1646 1832383.
MP_Memory 814474
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
http://dx.doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
http://dx.doi.org/10.1063/1.3382344
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
http://dx.doi.org/10.1002/jcc.10385
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.
PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).
Electron-energy-loss spectra and the structural stability of
nickel oxide: An LSDA+U study.
http://dx.doi.org/10.1103/PhysRevB.57.1505
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Dudarev, SL; Manh, DN; Sutton, AP.
PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).
Effect of Mott-Hubbard correlations on the electronic
structure and structural stability of uranium dioxide.
http://dx.doi.org/10.1080/13642819708202343
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
http://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.244 0.437 3565.206 3565.767
cp_cell_opt 1 2.0 0.011 0.039 3563.183 3563.725
geoopt_bfgs 1 3.0 0.063 0.220 3563.172 3563.723
cp_eval_at 8 4.0 0.029 0.136 3560.085 3560.665
qs_energies 8 5.9 0.044 0.166 3433.745 3434.303
qs_forces 7 5.0 0.022 0.088 3399.685 3400.215
scf_env_do_scf 8 6.9 0.013 0.071 3324.103 3324.622
scf_env_do_scf_inner_loop 192 8.0 0.031 0.171 2877.709 2878.916
dbcsr_multiply_generic 8590 14.1 0.629 0.705 1464.917 1479.555
qs_scf_new_mos 192 9.0 0.002 0.005 1419.182 1425.081
qs_scf_loop_do_ot 192 10.0 0.005 0.021 1419.180 1425.078
ot_scf_mini 192 11.0 0.016 0.037 1336.479 1340.636
multiply_cannon 8590 15.1 3.030 3.414 1283.979 1333.296
multiply_cannon_multrec 206160 16.1 1036.573 1126.972 1036.643 1127.042
rebuild_ks_matrix 199 9.9 0.001 0.002 1004.794 1008.442
qs_ks_build_kohn_sham_matrix 199 10.9 0.100 0.304 1004.793 1008.440
qs_ks_update_qs_env 200 9.0 0.003 0.006 916.398 919.925
ot_mini 192 12.0 0.004 0.011 847.664 853.076
sum_up_and_integrate 199 11.9 0.442 0.639 733.707 734.290
integrate_v_rspace 398 12.9 630.863 639.466 733.263 733.781
qs_rho_update_rho 200 9.0 0.004 0.012 604.962 606.287
calculate_rho_elec 400 10.0 487.763 497.610 604.959 606.286
mp_waitall_1 1120240 17.1 286.156 448.926 286.156 448.926
init_scf_loop 8 7.9 0.005 0.033 444.923 444.993
qs_ot_get_derivative 384 13.0 0.006 0.018 437.351 440.153
apply_preconditioner_dbcsr 400 14.0 0.004 0.014 406.775 415.507
apply_all 400 15.0 0.307 0.336 406.771 415.506
ot_diis_step 192 13.0 0.046 0.122 407.292 407.360
prepare_preconditioner 8 8.9 0.000 0.001 397.708 398.259
make_preconditioner 16 9.9 0.012 0.047 376.127 376.251
make_full_all 16 10.9 0.011 0.012 354.239 354.308
cp_fm_syevd 314 14.4 0.004 0.006 346.932 347.227
cp_fm_syevd_base 314 15.2 236.518 343.186 236.518 343.186
multiply_cannon_metrocomm3 103080 16.1 0.380 0.456 133.586 329.652
qs_ot_get_p 400 11.9 0.009 0.025 241.089 251.324
qs_ot_get_derivative_diag 253 14.0 0.009 0.011 208.958 211.270
qs_ot_p2m_diag 260 13.0 0.961 1.084 171.704 172.261
cp_dbcsr_syevd 292 13.7 0.041 0.067 169.668 169.978
cp_fm_redistribute_end 314 15.4 108.248 161.971 108.531 162.062
mp_sum_l 41181 15.2 78.279 140.370 78.279 140.370
pw_transfer 6983 13.6 0.770 0.919 138.118 139.942
fft_wrap_pw1pw2 6585 14.7 0.087 0.102 136.913 138.702
multiply_cannon_metrocomm1 103080 16.1 0.487 0.598 83.627 136.399
fft_wrap_pw1pw2_200 4191 15.8 4.882 5.268 127.997 130.574
fft3d_ps 6585 16.7 25.562 30.446 122.715 124.854
mp_alltoall_d11v 7051 15.6 102.040 109.574 102.040 109.574
qs_ot_get_orbitals 384 12.0 0.002 0.003 93.932 95.438
make_m2s 17180 15.1 0.730 0.802 91.244 94.475
qs_ot_get_derivative_taylor 131 13.9 0.005 0.006 91.718 92.334
qs_vxc_create 199 11.9 0.058 0.226 92.014 92.269
xc_vxc_pw_create 199 12.9 3.822 4.662 91.956 92.265
mp_alltoall_z22v 6585 18.7 88.083 91.887 88.083 91.887
qs_ks_update_qs_env_forces 7 6.0 0.000 0.000 89.664 89.836
density_rs2pw 400 11.0 0.022 0.034 82.502 89.296
rs_distribute_matrix 812 12.4 3.454 5.019 81.992 88.949
calculate_dm_sparse 400 10.9 0.003 0.003 86.239 88.459
make_images 17180 16.1 1.256 1.312 81.148 83.929
rs_pw_transfer 3231 13.4 0.052 0.081 73.011 80.387
init_scf_run 8 6.9 0.000 0.007 76.654 76.668
scf_env_initial_rho_setup 8 7.9 0.005 0.019 76.653 76.668
-------------------------------------------------------------------------------
The number of warnings for this run is : 3
-------------------------------------------------------------------------------
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DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack
CP2K| xsmm has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Feb 19 14:40:16 CST 2020
CP2K| Program compiled on login05
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /public/sourcecode/cp2k-6.1.0/intel/cp2k-6.1.0/dat
CP2K| Input file name Cu2O-1.restart
GLOBAL| Force Environment number 1
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Cu2O
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Hygon C86 7185 32-core Processor
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 261684448 261684448 261684452 261684449
MEMORY| MemFree 237915228 226655880 237917212 232789994
MEMORY| Buffers 452092 171012 452092 309531
MEMORY| Cached 4186284 4186284 14379360 8686689
MEMORY| Slab 1107908 1107908 2485276 1675387
MEMORY| SReclaimable 402356 402356 765020 582024
MEMORY| MemLikelyFree 242955960 242071540 242957944 242368238
*** 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]: 4836.229
CELL_TOP| Vector a [angstrom 16.910 0.000 0.000 |a| = 16.910
CELL_TOP| Vector b [angstrom 0.001 16.914 0.000 |b| = 16.914
CELL_TOP| Vector c [angstrom 0.002 -0.000 16.909 |c| = 16.909
CELL_TOP| Angle (b,c), alpha [degree]: 90.002
CELL_TOP| Angle (a,c), beta [degree]: 89.992
CELL_TOP| Angle (a,b), gamma [degree]: 89.998
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 4836.229
CELL| Vector a [angstrom]: 16.910 0.000 0.000 |a| = 16.910
CELL| Vector b [angstrom]: 0.001 16.914 0.000 |b| = 16.914
CELL| Vector c [angstrom]: 0.002 -0.000 16.909 |c| = 16.909
CELL| Angle (b,c), alpha [degree]: 90.002
CELL| Angle (a,c), beta [degree]: 89.992
CELL| Angle (a,b), gamma [degree]: 89.998
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 4836.229
CELL_REF| Vector a [angstrom 16.910 0.000 0.000 |a| = 16.910
CELL_REF| Vector b [angstrom 0.001 16.914 0.000 |b| = 16.914
CELL_REF| Vector c [angstrom 0.002 -0.000 16.909 |c| = 16.909
CELL_REF| Angle (b,c), alpha [degree]: 90.002
CELL_REF| Angle (a,c), beta [degree]: 89.992
CELL_REF| Angle (a,b), gamma [degree]: 89.998
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
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
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
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 polarized}
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]: 20.00
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: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-04
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-10
QS| eps_rho_gspace: 1.0E-08
QS| eps_rho_rspace: 1.0E-08
QS| eps_gvg_rspace: 1.0E-04
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-06
ATOMIC KIND INFORMATION
1. Atomic kind: Cu Number of atoms: 256
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
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 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
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: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 6.800
An initial orbital occupation is requested:
Number of alpha electrons: 4.78
Number of beta electrons: 4.78
Preferred (initial) orbital occupation order (orbital M values): 2
-2
1
-1
0
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 200
A smearing of the orbital occupations will be performed
2. Atomic kind: O Number of atoms: 128
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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
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
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 384
- Shell sets: 384
- Shells: 2432
- Primitive Cartesian functions: 2176
- Cartesian basis functions: 9472
- Spherical basis functions: 8064
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 Cu 29 1.057333 1.057563 1.056067 11.00 63.5460
2 1 Cu 29 3.172502 3.168655 1.055831 11.00 63.5460
3 1 Cu 29 3.172251 1.057072 3.172568 11.00 63.5460
4 1 Cu 29 1.055569 3.169009 3.170738 11.00 63.5460
5 2 O 8 0.001871 0.000036 0.000260 6.00 15.9994
6 2 O 8 2.115700 2.113903 2.113868 6.00 15.9994
7 1 Cu 29 5.284409 1.059013 1.059062 11.00 63.5460
8 1 Cu 29 7.400844 3.173101 1.058341 11.00 63.5460
9 1 Cu 29 7.401347 1.057434 3.172620 11.00 63.5460
10 1 Cu 29 5.288595 3.171089 3.172417 11.00 63.5460
11 2 O 8 4.227640 -0.001920 -0.001375 6.00 15.9994
12 2 O 8 6.338909 2.113883 2.111636 6.00 15.9994
13 1 Cu 29 9.512504 1.058579 1.055640 11.00 63.5460
14 1 Cu 29 11.626485 3.172019 1.056237 11.00 63.5460
15 1 Cu 29 11.627000 1.057753 3.171818 11.00 63.5460
16 1 Cu 29 9.508723 3.169701 3.169924 11.00 63.5460
17 2 O 8 8.454846 0.000027 0.000802 6.00 15.9994
18 2 O 8 10.570546 2.113561 2.114319 6.00 15.9994
19 1 Cu 29 13.738567 1.057444 1.058922 11.00 63.5460
20 1 Cu 29 15.852628 3.171062 1.058018 11.00 63.5460
21 1 Cu 29 15.852769 1.058733 3.174531 11.00 63.5460
22 1 Cu 29 13.737899 3.170576 3.173480 11.00 63.5460
23 2 O 8 12.683593 -0.000140 0.000449 6.00 15.9994
24 2 O 8 14.798129 2.111962 2.110701 6.00 15.9994
25 1 Cu 29 1.056559 5.286888 1.059445 11.00 63.5460
26 1 Cu 29 3.172259 7.401758 1.059806 11.00 63.5460
27 1 Cu 29 3.171881 5.287046 3.171331 11.00 63.5460
28 1 Cu 29 1.056932 7.400656 3.168114 11.00 63.5460
29 2 O 8 0.001578 4.228712 0.000631 6.00 15.9994
30 2 O 8 2.114514 6.341629 2.113685 6.00 15.9994
31 1 Cu 29 5.284576 5.287416 1.056331 11.00 63.5460
32 1 Cu 29 7.401521 7.398323 1.057640 11.00 63.5460
33 1 Cu 29 7.399722 5.284535 3.170533 11.00 63.5460
34 1 Cu 29 5.285190 7.398869 3.168522 11.00 63.5460
35 2 O 8 4.227104 4.227802 0.001577 6.00 15.9994
36 2 O 8 6.340149 6.343115 2.113694 6.00 15.9994
37 1 Cu 29 9.510564 5.285158 1.057874 11.00 63.5460
38 1 Cu 29 11.626806 7.401057 1.058921 11.00 63.5460
39 1 Cu 29 11.624606 5.282920 3.171487 11.00 63.5460
40 1 Cu 29 9.512539 7.399932 3.172123 11.00 63.5460
41 2 O 8 8.453188 4.227533 0.000769 6.00 15.9994
42 2 O 8 10.568848 6.341711 2.112815 6.00 15.9994
43 1 Cu 29 13.739739 5.284339 1.055294 11.00 63.5460
44 1 Cu 29 15.854032 7.400015 1.056823 11.00 63.5460
45 1 Cu 29 15.854342 5.284349 3.172087 11.00 63.5460
46 1 Cu 29 13.739389 7.399983 3.169484 11.00 63.5460
47 2 O 8 12.681724 4.230105 0.002548 6.00 15.9994
48 2 O 8 14.797506 6.343905 2.114067 6.00 15.9994
49 1 Cu 29 1.056597 9.515179 1.056516 11.00 63.5460
50 1 Cu 29 3.172004 11.628954 1.057451 11.00 63.5460
51 1 Cu 29 3.172954 9.512299 3.171457 11.00 63.5460
52 1 Cu 29 1.058688 11.630431 3.172035 11.00 63.5460
53 2 O 8 0.001237 8.456014 0.000514 6.00 15.9994
54 2 O 8 2.113511 10.570670 2.112320 6.00 15.9994
55 1 Cu 29 5.284256 9.509745 1.057685 11.00 63.5460
56 1 Cu 29 7.400739 11.627471 1.054946 11.00 63.5460
57 1 Cu 29 7.398778 9.511286 3.169867 11.00 63.5460
58 1 Cu 29 5.284848 11.628016 3.171244 11.00 63.5460
59 2 O 8 4.228635 8.458985 -0.000260 6.00 15.9994
60 2 O 8 6.341276 10.572517 2.113711 6.00 15.9994
61 1 Cu 29 9.510824 9.512131 1.055984 11.00 63.5460
62 1 Cu 29 11.626036 11.628315 1.057611 11.00 63.5460
63 1 Cu 29 11.625068 9.512649 3.169801 11.00 63.5460
64 1 Cu 29 9.514742 11.626573 3.170682 11.00 63.5460
65 2 O 8 8.454028 8.458260 0.001313 6.00 15.9994
66 2 O 8 10.570096 10.573483 2.113676 6.00 15.9994
67 1 Cu 29 13.739297 9.510458 1.055585 11.00 63.5460
68 1 Cu 29 15.849483 11.628768 1.056947 11.00 63.5460
69 1 Cu 29 15.852128 9.512650 3.168019 11.00 63.5460
70 1 Cu 29 13.738317 11.630887 3.168498 11.00 63.5460
71 2 O 8 12.683646 8.459259 0.003851 6.00 15.9994
72 2 O 8 14.800082 10.572429 2.116010 6.00 15.9994
73 1 Cu 29 1.057604 13.741477 1.058228 11.00 63.5460
74 1 Cu 29 3.170555 15.857349 1.057091 11.00 63.5460
75 1 Cu 29 3.171379 13.742041 3.170729 11.00 63.5460
76 1 Cu 29 1.058066 15.858116 3.172076 11.00 63.5460
77 2 O 8 0.003125 12.685527 0.000401 6.00 15.9994
78 2 O 8 2.114973 14.799718 2.112207 6.00 15.9994
79 1 Cu 29 5.285020 13.742898 1.059000 11.00 63.5460
80 1 Cu 29 7.397345 15.856159 1.056285 11.00 63.5460
81 1 Cu 29 7.399918 13.743962 3.171409 11.00 63.5460
82 1 Cu 29 5.285079 15.857799 3.173589 11.00 63.5460
83 2 O 8 4.228029 12.684964 -0.000195 6.00 15.9994
84 2 O 8 6.342907 14.798542 2.112635 6.00 15.9994
85 1 Cu 29 9.514561 13.744144 1.055200 11.00 63.5460
86 1 Cu 29 11.626145 15.855026 1.056069 11.00 63.5460
87 1 Cu 29 11.627031 13.743184 3.170012 11.00 63.5460
88 1 Cu 29 9.511056 15.856325 3.172853 11.00 63.5460
89 2 O 8 8.454563 12.685640 0.004541 6.00 15.9994
90 2 O 8 10.569376 14.799753 2.113087 6.00 15.9994
91 1 Cu 29 13.740189 13.744118 1.057236 11.00 63.5460
92 1 Cu 29 15.851364 15.852922 1.056883 11.00 63.5460
93 1 Cu 29 15.854566 13.742203 3.170373 11.00 63.5460
94 1 Cu 29 13.739458 15.855982 3.171435 11.00 63.5460
95 2 O 8 12.682742 12.685443 0.000408 6.00 15.9994
96 2 O 8 14.798894 14.800888 2.111969 6.00 15.9994
97 1 Cu 29 1.057418 1.059722 5.283847 11.00 63.5460
98 1 Cu 29 3.167623 3.170027 5.286448 11.00 63.5460
99 1 Cu 29 3.173078 1.057225 7.398308 11.00 63.5460
100 1 Cu 29 1.058713 3.170857 7.398387 11.00 63.5460
101 2 O 8 0.000021 -0.003715 4.225934 6.00 15.9994
102 2 O 8 2.114366 2.114384 6.338915 6.00 15.9994
103 1 Cu 29 5.288056 1.057447 5.283419 11.00 63.5460
104 1 Cu 29 7.397357 3.169158 5.281437 11.00 63.5460
105 1 Cu 29 7.397767 1.055649 7.396152 11.00 63.5460
106 1 Cu 29 5.286017 3.172614 7.398189 11.00 63.5460
107 2 O 8 4.227504 -0.000820 4.224845 6.00 15.9994
108 2 O 8 6.341636 2.113963 6.340357 6.00 15.9994
109 1 Cu 29 9.513901 1.057873 5.285201 11.00 63.5460
110 1 Cu 29 11.627132 3.169717 5.283290 11.00 63.5460
111 1 Cu 29 11.627417 1.055081 7.396912 11.00 63.5460
112 1 Cu 29 9.514337 3.169755 7.398464 11.00 63.5460
113 2 O 8 8.455608 -0.001037 4.224552 6.00 15.9994
114 2 O 8 10.569662 2.114992 6.339887 6.00 15.9994
115 1 Cu 29 13.740521 1.058944 5.283193 11.00 63.5460
116 1 Cu 29 15.851967 3.170142 5.282340 11.00 63.5460
117 1 Cu 29 15.855303 1.056960 7.396363 11.00 63.5460
118 1 Cu 29 13.741198 3.170509 7.398234 11.00 63.5460
119 2 O 8 12.683646 -0.001006 4.226152 6.00 15.9994
120 2 O 8 14.797351 2.112878 6.343214 6.00 15.9994
121 1 Cu 29 1.055651 5.285772 5.284172 11.00 63.5460
122 1 Cu 29 3.170934 7.399304 5.285643 11.00 63.5460
123 1 Cu 29 3.172238 5.285063 7.398642 11.00 63.5460
124 1 Cu 29 1.056930 7.395656 7.397264 11.00 63.5460
125 2 O 8 0.003732 4.230513 4.226384 6.00 15.9994
126 2 O 8 2.115857 6.344005 6.340003 6.00 15.9994
127 1 Cu 29 5.284191 5.284222 5.286425 11.00 63.5460
128 1 Cu 29 7.397555 7.398916 5.284882 11.00 63.5460
129 1 Cu 29 7.399106 5.284961 7.398355 11.00 63.5460
130 1 Cu 29 5.285880 7.398323 7.399059 11.00 63.5460
131 2 O 8 4.229864 4.228970 4.226553 6.00 15.9994
132 2 O 8 6.343164 6.343651 6.338668 6.00 15.9994
133 1 Cu 29 9.513188 5.286710 5.282951 11.00 63.5460
134 1 Cu 29 11.625813 7.398319 5.283949 11.00 63.5460
135 1 Cu 29 11.625837 5.285721 7.399364 11.00 63.5460
136 1 Cu 29 9.514402 7.399235 7.399268 11.00 63.5460
137 2 O 8 8.456596 4.229630 4.228673 6.00 15.9994
138 2 O 8 10.570301 6.343054 6.341212 6.00 15.9994
139 1 Cu 29 13.740506 5.285271 5.283048 11.00 63.5460
140 1 Cu 29 15.852864 7.397588 5.283651 11.00 63.5460
141 1 Cu 29 15.857093 5.285640 7.397491 11.00 63.5460
142 1 Cu 29 13.740580 7.401187 7.396909 11.00 63.5460
143 2 O 8 12.683962 4.230362 4.226496 6.00 15.9994
144 2 O 8 14.798245 6.344456 6.341346 6.00 15.9994
145 1 Cu 29 1.057369 9.516887 5.284403 11.00 63.5460
146 1 Cu 29 3.171065 11.629573 5.286284 11.00 63.5460
147 1 Cu 29 3.172323 9.512843 7.399040 11.00 63.5460
148 1 Cu 29 1.056848 11.628556 7.397918 11.00 63.5460
149 2 O 8 0.001959 8.455731 4.228905 6.00 15.9994
150 2 O 8 2.115704 10.569646 6.338975 6.00 15.9994
151 1 Cu 29 5.284207 9.512961 5.286870 11.00 63.5460
152 1 Cu 29 7.403110 11.628224 5.284792 11.00 63.5460
153 1 Cu 29 7.402352 9.513795 7.397591 11.00 63.5460
154 1 Cu 29 5.286310 11.628810 7.396310 11.00 63.5460
155 2 O 8 4.229002 8.456374 4.224647 6.00 15.9994
156 2 O 8 6.342197 10.570192 6.340043 6.00 15.9994
157 1 Cu 29 9.513812 9.513991 5.284661 11.00 63.5460
158 1 Cu 29 11.627378 11.629598 5.285952 11.00 63.5460
159 1 Cu 29 11.628066 9.514861 7.398198 11.00 63.5460
160 1 Cu 29 9.512765 11.630661 7.398019 11.00 63.5460
161 2 O 8 8.455441 8.457165 4.225478 6.00 15.9994
162 2 O 8 10.569920 10.569649 6.341171 6.00 15.9994
163 1 Cu 29 13.739162 9.514756 5.285203 11.00 63.5460
164 1 Cu 29 15.855183 11.628679 5.284028 11.00 63.5460
165 1 Cu 29 15.854417 9.512512 7.398178 11.00 63.5460
166 1 Cu 29 13.740838 11.630436 7.400267 11.00 63.5460
167 2 O 8 12.685847 8.457557 4.227102 6.00 15.9994
168 2 O 8 14.798311 10.568966 6.339583 6.00 15.9994
169 1 Cu 29 1.059030 13.743963 5.285260 11.00 63.5460
170 1 Cu 29 3.171599 15.856084 5.284897 11.00 63.5460
171 1 Cu 29 3.172226 13.743605 7.398035 11.00 63.5460
172 1 Cu 29 1.059636 15.858301 7.398747 11.00 63.5460
173 2 O 8 0.000221 12.683706 4.225967 6.00 15.9994
174 2 O 8 2.114939 14.799667 6.340237 6.00 15.9994
175 1 Cu 29 5.286076 13.743325 5.287557 11.00 63.5460
176 1 Cu 29 7.397724 15.856816 5.284955 11.00 63.5460
177 1 Cu 29 7.397547 13.742122 7.396984 11.00 63.5460
178 1 Cu 29 5.284251 15.857368 7.400497 11.00 63.5460
179 2 O 8 4.228313 12.684571 4.224262 6.00 15.9994
180 2 O 8 6.343825 14.799623 6.337742 6.00 15.9994
181 1 Cu 29 9.515467 13.743174 5.286394 11.00 63.5460
182 1 Cu 29 11.625462 15.858367 5.285695 11.00 63.5460
183 1 Cu 29 11.625351 13.740319 7.399598 11.00 63.5460
184 1 Cu 29 9.517069 15.853946 7.396893 11.00 63.5460
185 2 O 8 8.453569 12.685068 4.225404 6.00 15.9994
186 2 O 8 10.569698 14.799978 6.338246 6.00 15.9994
187 1 Cu 29 13.741519 13.742445 5.285112 11.00 63.5460
188 1 Cu 29 15.854213 15.857886 5.282912 11.00 63.5460
189 1 Cu 29 15.853778 13.741991 7.397552 11.00 63.5460
190 1 Cu 29 13.740834 15.855119 7.395026 11.00 63.5460
191 2 O 8 12.683834 12.683939 4.226527 6.00 15.9994
192 2 O 8 14.798195 14.799845 6.342215 6.00 15.9994
193 1 Cu 29 1.057758 1.056970 9.511975 11.00 63.5460
194 1 Cu 29 3.171440 3.168049 9.509815 11.00 63.5460
195 1 Cu 29 3.171980 1.056379 11.625139 11.00 63.5460
196 1 Cu 29 1.058134 3.169508 11.625808 11.00 63.5460
197 2 O 8 0.001233 -0.002263 8.455258 6.00 15.9994
198 2 O 8 2.116072 2.115164 10.567338 6.00 15.9994
199 1 Cu 29 5.283304 1.055081 9.509259 11.00 63.5460
200 1 Cu 29 7.400789 3.172593 9.513144 11.00 63.5460
201 1 Cu 29 7.397124 1.056602 11.625779 11.00 63.5460
202 1 Cu 29 5.282922 3.169970 11.626042 11.00 63.5460
203 2 O 8 4.231281 -0.001962 8.454334 6.00 15.9994
204 2 O 8 6.344258 2.113351 10.568800 6.00 15.9994
205 1 Cu 29 9.514905 1.055487 9.508858 11.00 63.5460
206 1 Cu 29 11.628282 3.172439 9.511583 11.00 63.5460
207 1 Cu 29 11.627631 1.055868 11.625511 11.00 63.5460
208 1 Cu 29 9.514456 3.174582 11.625574 11.00 63.5460
209 2 O 8 8.454496 0.002104 8.455471 6.00 15.9994
210 2 O 8 10.568893 2.113207 10.567562 6.00 15.9994
211 1 Cu 29 13.741267 1.055821 9.511270 11.00 63.5460
212 1 Cu 29 15.855535 3.169659 9.510848 11.00 63.5460
213 1 Cu 29 15.854654 1.057283 11.624103 11.00 63.5460
214 1 Cu 29 13.741640 3.168690 11.625285 11.00 63.5460
215 2 O 8 12.683547 0.000594 8.455150 6.00 15.9994
216 2 O 8 14.799311 2.113201 10.566745 6.00 15.9994
217 1 Cu 29 1.056959 5.285380 9.512466 11.00 63.5460
218 1 Cu 29 3.171732 7.397289 9.511752 11.00 63.5460
219 1 Cu 29 3.172592 5.283132 11.624591 11.00 63.5460
220 1 Cu 29 1.057227 7.400415 11.625056 11.00 63.5460
221 2 O 8 0.001887 4.228772 8.454594 6.00 15.9994
222 2 O 8 2.117224 6.343586 10.567613 6.00 15.9994
223 1 Cu 29 5.286272 5.286064 9.509421 11.00 63.5460
224 1 Cu 29 7.401164 7.397564 9.510313 11.00 63.5460
225 1 Cu 29 7.402544 5.282999 11.622314 11.00 63.5460
226 1 Cu 29 5.285779 7.400702 11.623158 11.00 63.5460
227 2 O 8 4.228759 4.229606 8.455894 6.00 15.9994
228 2 O 8 6.341216 6.342979 10.569646 6.00 15.9994
229 1 Cu 29 9.511568 5.287110 9.511019 11.00 63.5460
230 1 Cu 29 11.624497 7.399973 9.511575 11.00 63.5460
231 1 Cu 29 11.627266 5.286967 11.627324 11.00 63.5460
232 1 Cu 29 9.513942 7.399491 11.622464 11.00 63.5460
233 2 O 8 8.455612 4.227879 8.454232 6.00 15.9994
234 2 O 8 10.572049 6.342792 10.566849 6.00 15.9994
235 1 Cu 29 13.741935 5.285402 9.512806 11.00 63.5460
236 1 Cu 29 15.853550 7.397688 9.512328 11.00 63.5460
237 1 Cu 29 15.853338 5.286071 11.627060 11.00 63.5460
238 1 Cu 29 13.744414 7.398180 11.625886 11.00 63.5460
239 2 O 8 12.683332 4.228903 8.452412 6.00 15.9994
240 2 O 8 14.797896 6.344525 10.566393 6.00 15.9994
241 1 Cu 29 1.059555 9.512586 9.511517 11.00 63.5460
242 1 Cu 29 3.170415 11.629722 9.513979 11.00 63.5460
243 1 Cu 29 3.174555 9.514066 11.623546 11.00 63.5460
244 1 Cu 29 1.057490 11.630229 11.625789 11.00 63.5460
245 2 O 8 0.002388 8.457865 8.453110 6.00 15.9994
246 2 O 8 2.116403 10.569732 10.567188 6.00 15.9994
247 1 Cu 29 5.287474 9.513107 9.509719 11.00 63.5460
248 1 Cu 29 7.398373 11.626621 9.509583 11.00 63.5460
249 1 Cu 29 7.402458 9.515223 11.625662 11.00 63.5460
250 1 Cu 29 5.285308 11.626466 11.625669 11.00 63.5460
251 2 O 8 4.228490 8.457548 8.453895 6.00 15.9994
252 2 O 8 6.342583 10.570966 10.567573 6.00 15.9994
253 1 Cu 29 9.514709 9.514351 9.510775 11.00 63.5460
254 1 Cu 29 11.627776 11.629831 9.510208 11.00 63.5460
255 1 Cu 29 11.628520 9.511488 11.626915 11.00 63.5460
256 1 Cu 29 9.515027 11.626477 11.623672 11.00 63.5460
257 2 O 8 8.454688 8.457041 8.453601 6.00 15.9994
258 2 O 8 10.570225 10.570889 10.567882 6.00 15.9994
259 1 Cu 29 13.739924 9.516678 9.510620 11.00 63.5460
260 1 Cu 29 15.854141 11.627601 9.510128 11.00 63.5460
261 1 Cu 29 15.852089 9.513421 11.628020 11.00 63.5460
262 1 Cu 29 13.739932 11.627394 11.624716 11.00 63.5460
263 2 O 8 12.685351 8.456885 8.454543 6.00 15.9994
264 2 O 8 14.799448 10.570412 10.567650 6.00 15.9994
265 1 Cu 29 1.059493 13.743375 9.512553 11.00 63.5460
266 1 Cu 29 3.170736 15.859783 9.510412 11.00 63.5460
267 1 Cu 29 3.171412 13.743738 11.623795 11.00 63.5460
268 1 Cu 29 1.058694 15.859938 11.622874 11.00 63.5460
269 2 O 8 0.002417 12.685944 8.454838 6.00 15.9994
270 2 O 8 2.116185 14.796631 10.568587 6.00 15.9994
271 1 Cu 29 5.284984 13.742461 9.510138 11.00 63.5460
272 1 Cu 29 7.401685 15.856162 9.511326 11.00 63.5460
273 1 Cu 29 7.401075 13.742258 11.626543 11.00 63.5460
274 1 Cu 29 5.287601 15.856771 11.623663 11.00 63.5460
275 2 O 8 4.228423 12.683955 8.454202 6.00 15.9994
276 2 O 8 6.343055 14.800891 10.570168 6.00 15.9994
277 1 Cu 29 9.517259 13.741924 9.509083 11.00 63.5460
278 1 Cu 29 11.628066 15.853539 9.509741 11.00 63.5460
279 1 Cu 29 11.630011 13.740019 11.622584 11.00 63.5460
280 1 Cu 29 9.513714 15.854446 11.621426 11.00 63.5460
281 2 O 8 8.457261 12.683365 8.455715 6.00 15.9994
282 2 O 8 10.570453 14.801361 10.571050 6.00 15.9994
283 1 Cu 29 13.742155 13.740706 9.513376 11.00 63.5460
284 1 Cu 29 15.856922 15.855841 9.509651 11.00 63.5460
285 1 Cu 29 15.856822 13.739072 11.621782 11.00 63.5460
286 1 Cu 29 13.739605 15.856253 11.623278 11.00 63.5460
287 2 O 8 12.684555 12.684850 8.452277 6.00 15.9994
288 2 O 8 14.797745 14.800952 10.568981 6.00 15.9994
289 1 Cu 29 1.055831 1.057575 13.736551 11.00 63.5460
290 1 Cu 29 3.174052 3.170435 13.737130 11.00 63.5460
291 1 Cu 29 3.171933 1.058161 15.852893 11.00 63.5460
292 1 Cu 29 1.058253 3.169298 15.851192 11.00 63.5460
293 2 O 8 0.003820 -0.003736 12.683167 6.00 15.9994
294 2 O 8 2.117316 2.112849 14.797134 6.00 15.9994
295 1 Cu 29 5.287784 1.056209 13.737302 11.00 63.5460
296 1 Cu 29 7.401534 3.170837 13.736167 11.00 63.5460
297 1 Cu 29 7.402420 1.054898 15.850592 11.00 63.5460
298 1 Cu 29 5.287119 3.170993 15.849851 11.00 63.5460
299 2 O 8 4.229428 -0.001496 12.684107 6.00 15.9994
300 2 O 8 6.341484 2.113319 14.798201 6.00 15.9994
301 1 Cu 29 9.510820 1.057951 13.738583 11.00 63.5460
302 1 Cu 29 11.631000 3.173967 13.738755 11.00 63.5460
303 1 Cu 29 11.628406 1.058469 15.852735 11.00 63.5460
304 1 Cu 29 9.516536 3.172513 15.853432 11.00 63.5460
305 2 O 8 8.456919 0.000703 12.682523 6.00 15.9994
306 2 O 8 10.571549 2.111499 14.795724 6.00 15.9994
307 1 Cu 29 13.741266 1.057672 13.739224 11.00 63.5460
308 1 Cu 29 15.853404 3.172633 13.735788 11.00 63.5460
309 1 Cu 29 15.854661 1.056394 15.850538 11.00 63.5460
310 1 Cu 29 13.741310 3.170803 15.848548 11.00 63.5460
311 2 O 8 12.683461 -0.002608 12.681832 6.00 15.9994
312 2 O 8 14.800480 2.114865 14.799275 6.00 15.9994
313 1 Cu 29 1.056043 5.286030 13.739368 11.00 63.5460
314 1 Cu 29 3.175265 7.400991 13.738549 11.00 63.5460
315 1 Cu 29 3.174554 5.286710 15.850072 11.00 63.5460
316 1 Cu 29 1.061445 7.402182 15.852719 11.00 63.5460
317 2 O 8 0.005296 4.228698 12.680607 6.00 15.9994
318 2 O 8 2.114264 6.340097 14.795244 6.00 15.9994
319 1 Cu 29 5.285192 5.285208 13.741773 11.00 63.5460
320 1 Cu 29 7.401387 7.397500 13.740216 11.00 63.5460
321 1 Cu 29 7.404065 5.287527 15.852422 11.00 63.5460
322 1 Cu 29 5.286897 7.399058 15.851174 11.00 63.5460
323 2 O 8 4.230669 4.229608 12.680812 6.00 15.9994
324 2 O 8 6.342702 6.342897 14.794353 6.00 15.9994
325 1 Cu 29 9.516285 5.284565 13.739049 11.00 63.5460
326 1 Cu 29 11.627389 7.399454 13.737503 11.00 63.5460
327 1 Cu 29 11.627210 5.282411 15.851028 11.00 63.5460
328 1 Cu 29 9.515614 7.399469 15.851165 11.00 63.5460
329 2 O 8 8.453918 4.227445 12.681762 6.00 15.9994
330 2 O 8 10.571830 6.344191 14.796520 6.00 15.9994
331 1 Cu 29 13.740277 5.283639 13.737034 11.00 63.5460
332 1 Cu 29 15.853649 7.401453 13.737074 11.00 63.5460
333 1 Cu 29 15.852881 5.284573 15.849351 11.00 63.5460
334 1 Cu 29 13.741502 7.398614 15.848533 11.00 63.5460
335 2 O 8 12.684614 4.230586 12.683285 6.00 15.9994
336 2 O 8 14.800092 6.343090 14.798386 6.00 15.9994
337 1 Cu 29 1.056414 9.512528 13.737614 11.00 63.5460
338 1 Cu 29 3.171521 11.628611 13.739339 11.00 63.5460
339 1 Cu 29 3.171686 9.510713 15.852411 11.00 63.5460
340 1 Cu 29 1.055826 11.626443 15.851026 11.00 63.5460
341 2 O 8 0.005870 8.457118 12.681494 6.00 15.9994
342 2 O 8 2.117708 10.572860 14.795333 6.00 15.9994
343 1 Cu 29 5.288130 9.512508 13.736377 11.00 63.5460
344 1 Cu 29 7.400012 11.630507 13.739185 11.00 63.5460
345 1 Cu 29 7.402471 9.514341 15.851937 11.00 63.5460
346 1 Cu 29 5.288300 11.628538 15.850451 11.00 63.5460
347 2 O 8 4.228252 8.455926 12.682794 6.00 15.9994
348 2 O 8 6.342032 10.570207 14.796271 6.00 15.9994
349 1 Cu 29 9.513966 9.513028 13.739618 11.00 63.5460
350 1 Cu 29 11.628196 11.626593 13.735971 11.00 63.5460
351 1 Cu 29 11.628898 9.510241 15.847861 11.00 63.5460
352 1 Cu 29 9.513725 11.627695 15.848830 11.00 63.5460
353 2 O 8 8.456302 8.456661 12.681563 6.00 15.9994
354 2 O 8 10.570236 10.572160 14.797456 6.00 15.9994
355 1 Cu 29 13.743261 9.512807 13.739225 11.00 63.5460
356 1 Cu 29 15.855882 11.627289 13.739642 11.00 63.5460
357 1 Cu 29 15.856144 9.516524 15.849625 11.00 63.5460
358 1 Cu 29 13.742674 11.627077 15.851443 11.00 63.5460
359 2 O 8 12.682973 8.457051 12.681037 6.00 15.9994
360 2 O 8 14.800520 10.570252 14.796743 6.00 15.9994
361 1 Cu 29 1.058468 13.739461 13.738100 11.00 63.5460
362 1 Cu 29 3.175209 15.858451 13.736758 11.00 63.5460
363 1 Cu 29 3.170689 13.742205 15.851504 11.00 63.5460
364 1 Cu 29 1.059041 15.857300 15.852241 11.00 63.5460
365 2 O 8 0.003614 12.685470 12.681431 6.00 15.9994
366 2 O 8 2.117114 14.798739 14.795737 6.00 15.9994
367 1 Cu 29 5.287495 13.741773 13.738852 11.00 63.5460
368 1 Cu 29 7.399572 15.856260 13.736109 11.00 63.5460
369 1 Cu 29 7.402891 13.742006 15.849638 11.00 63.5460
370 1 Cu 29 5.288858 15.855272 15.853176 11.00 63.5460
371 2 O 8 4.230429 12.685440 12.681972 6.00 15.9994
372 2 O 8 6.342662 14.799612 14.795948 6.00 15.9994
373 1 Cu 29 9.511574 13.741966 13.739958 11.00 63.5460
374 1 Cu 29 11.629999 15.858058 13.739331 11.00 63.5460
375 1 Cu 29 11.628536 13.743037 15.853624 11.00 63.5460
376 1 Cu 29 9.514172 15.855293 15.851462 11.00 63.5460
377 2 O 8 8.457578 12.685639 12.681617 6.00 15.9994
378 2 O 8 10.572589 14.798659 14.795487 6.00 15.9994
379 1 Cu 29 13.743187 13.741225 13.738268 11.00 63.5460
380 1 Cu 29 15.855106 15.858074 13.740409 11.00 63.5460
381 1 Cu 29 15.853908 13.741594 15.850742 11.00 63.5460
382 1 Cu 29 13.741277 15.853326 15.852140 11.00 63.5460
383 2 O 8 12.686102 12.685817 12.682162 6.00 15.9994
384 2 O 8 14.800479 14.800103 14.796427 6.00 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 4836.229
CELL| Vector a [angstrom]: 16.910 0.000 0.000 |a| = 16.910
CELL| Vector b [angstrom]: 0.001 16.914 0.000 |b| = 16.914
CELL| Vector c [angstrom]: 0.002 -0.000 16.909 |c| = 16.909
CELL| Angle (b,c), alpha [degree]: 90.002
CELL| Angle (a,c), beta [degree]: 89.992
CELL| Angle (a,b), gamma [degree]: 89.998
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 918144 cutoff [a.u.] 200.00
count for grid 2: 450432 cutoff [a.u.] 66.67
count for grid 3: 253824 cutoff [a.u.] 22.22
count for grid 4: 127104 cutoff [a.u.] 7.41
total gridlevel count : 1749504
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 6
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 7
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 8
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32636.4942
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.3 0.00010107 -14339.2374008575 -1.43E+04
2 OT LS 0.91E-01 6.0 -14339.2452408520
3 OT CG 0.91E-01 13.6 0.00009681 -14339.2426365559 -5.24E-03
4 OT LS 0.62E-01 5.7 -14339.2491874145
5 OT CG 0.62E-01 13.2 0.00009472 -14339.2471958580 -4.56E-03
6 OT LS 0.45E-01 5.6 -14339.2522891621
7 OT CG 0.45E-01 13.1 0.00009345 -14339.2509553021 -3.76E-03
8 OT LS 0.35E-01 5.6 -14339.2549667204
9 OT CG 0.35E-01 13.0 0.00009257 -14339.2540554494 -3.10E-03
10 OT LS 0.28E-01 5.6 -14339.2572901824
11 OT CG 0.28E-01 13.2 0.00009193 -14339.2566453902 -2.59E-03
12 OT LS 0.23E-01 5.6 -14339.2593142627
13 OT CG 0.23E-01 13.3 0.00009143 -14339.2588426882 -2.20E-03
14 OT LS 0.19E-01 5.6 -14339.2610897302
15 OT CG 0.19E-01 13.0 0.00009104 -14339.2607348818 -1.89E-03
16 OT LS 0.17E-01 5.6 -14339.2626602605
17 OT CG 0.17E-01 13.1 0.00009071 -14339.2623867531 -1.65E-03
18 OT LS 0.14E-01 5.6 -14339.2640618095
19 OT CG 0.14E-01 13.0 0.00009043 -14339.2638466886 -1.46E-03
20 OT LS 0.13E-01 5.6 -14339.2653234558
21 OT CG 0.13E-01 13.2 0.00009019 -14339.2651513424 -1.30E-03
22 OT LS 0.11E-01 5.6 -14339.2664686184
23 OT CG 0.11E-01 13.2 0.00008998 -14339.2663289087 -1.18E-03
24 OT LS 0.10E-01 5.6 -14339.2675162081
25 OT CG 0.10E-01 13.0 0.00008980 -14339.2674014038 -1.07E-03
26 OT LS 0.94E-02 5.6 -14339.2684815893
27 OT CG 0.94E-02 13.0 0.00008963 -14339.2683862692 -9.85E-04
28 OT LS 0.86E-02 5.6 -14339.2693773426
29 OT CG 0.86E-02 13.0 0.00008948 -14339.2692975101 -9.11E-04
30 OT LS 0.80E-02 5.6 -14339.2702138597
31 OT CG 0.80E-02 13.2 0.00008935 -14339.2701465177 -8.49E-04
32 OT LS 0.74E-02 5.7 -14339.2709998023
33 OT CG 0.74E-02 13.1 0.00008922 -14339.2709426690 -7.96E-04
34 OT LS 0.70E-02 5.6 -14339.2717424581
35 OT CG 0.70E-02 13.1 0.00008911 -14339.2716937735 -7.51E-04
36 OT LS 0.66E-02 5.6 -14339.2724480169
37 OT CG 0.66E-02 13.0 0.00008900 -14339.2724064078 -7.13E-04
38 OT LS 0.63E-02 5.6 -14339.2731217867
39 OT CG 0.63E-02 13.0 0.00008889 -14339.2730861714 -6.80E-04
40 OT LS 0.60E-02 5.6 -14339.2737683648
41 OT CG 0.60E-02 14.3 0.00008880 -14339.2737378840 -6.52E-04
42 OT LS 0.57E-02 5.7 -14339.2743917730
43 OT CG 0.57E-02 13.2 0.00008871 -14339.2743657402 -6.28E-04
44 OT LS 0.55E-02 5.6 -14339.2749955669
45 OT CG 0.55E-02 13.0 0.00008862 -14339.2749734313 -6.08E-04
46 OT LS 0.54E-02 5.6 -14339.2755829250
47 OT CG 0.54E-02 13.0 0.00008853 -14339.2755642436 -5.91E-04
48 OT LS 0.52E-02 5.6 -14339.2761567214
49 OT CG 0.52E-02 13.0 0.00008845 -14339.2761411385 -5.77E-04
50 OT LS 0.51E-02 5.6 -14339.2767195866
51 OT CG 0.51E-02 13.2 0.00008837 -14339.2767068183 -5.66E-04
52 OT LS 0.50E-02 5.6 -14339.2772739597
53 OT CG 0.50E-02 13.0 0.00008830 -14339.2772637818 -5.57E-04
54 OT LS 0.50E-02 5.6 -14339.2778221326
55 OT CG 0.50E-02 13.0 0.00008822 -14339.2778143716 -5.51E-04
56 OT LS 0.49E-02 5.6 -14339.2783662895
57 OT CG 0.49E-02 13.0 0.00008815 -14339.2783608160 -5.46E-04
58 OT LS 0.49E-02 5.6 -14339.2789085422
59 OT CG 0.49E-02 13.1 0.00008807 -14339.2789052662 -5.44E-04
60 OT LS 0.49E-02 5.6 -14339.2794509634
61 OT CG 0.49E-02 13.6 0.00008800 -14339.2794498307 -5.45E-04
62 OT LS 0.49E-02 5.8 -14339.2799956179
63 OT CG 0.49E-02 13.1 0.00008793 -14339.2799966080 -5.47E-04
64 OT LS 0.49E-02 5.6 -14339.2805445937
65 OT CG 0.49E-02 13.0 0.00008786 -14339.2805477190 -5.51E-04
66 OT LS 0.50E-02 5.6 -14339.2811000333
67 OT CG 0.50E-02 13.0 0.00008778 -14339.2811053393 -5.58E-04
68 OT LS 0.50E-02 5.7 -14339.2816641669
69 OT CG 0.50E-02 13.0 0.00008771 -14339.2816717335 -5.66E-04
70 OT LS 0.51E-02 5.6 -14339.2822393481
71 OT CG 0.51E-02 13.3 0.00008764 -14339.2822492915 -5.78E-04
72 OT LS 0.52E-02 5.6 -14339.2828280926
73 OT CG 0.52E-02 13.0 0.00008756 -14339.2828405696 -5.91E-04
74 OT LS 0.54E-02 5.6 -14339.2834331234
75 OT CG 0.54E-02 13.1 0.00008749 -14339.2834483358 -6.08E-04
76 OT LS 0.55E-02 5.6 -14339.2840574212
77 OT CG 0.55E-02 13.0 0.00008741 -14339.2840756234 -6.27E-04
78 OT LS 0.57E-02 5.6 -14339.2847042855
79 OT CG 0.57E-02 13.1 0.00008733 -14339.2847257926 -6.50E-04
80 OT LS 0.59E-02 5.6 -14339.2853774052
81 OT CG 0.59E-02 13.2 0.00008725 -14339.2854026053 -6.77E-04
82 OT LS 0.62E-02 5.7 -14339.2860809456
83 OT CG 0.62E-02 13.1 0.00008716 -14339.2861103148 -7.08E-04
84 OT LS 0.65E-02 5.6 -14339.2868196539
85 OT CG 0.65E-02 13.0 0.00008707 -14339.2868537754 -7.43E-04
86 OT LS 0.68E-02 5.6 -14339.2875989888
87 OT CG 0.68E-02 13.0 0.00008698 -14339.2876385789 -7.85E-04
88 OT LS 0.72E-02 5.6 -14339.2884252835
89 OT CG 0.72E-02 13.1 0.00008688 -14339.2884712247 -8.33E-04
90 OT LS 0.77E-02 5.6 -14339.2893059502
91 OT CG 0.77E-02 13.1 0.00008678 -14339.2893593349 -8.88E-04
92 OT LS 0.82E-02 5.6 -14339.2902497405
93 OT CG 0.82E-02 13.0 0.00008667 -14339.2903119301 -9.53E-04
94 OT LS 0.88E-02 5.6 -14339.2912670819
95 OT CG 0.88E-02 13.0 0.00008656 -14339.2913397847 -1.03E-03
96 OT LS 0.96E-02 5.6 -14339.2923705138
97 OT CG 0.96E-02 13.0 0.00008643 -14339.2924558924 -1.12E-03
98 OT LS 0.10E-01 5.6 -14339.2935752638
99 OT CG 0.10E-01 13.1 0.00008630 -14339.2936760816 -1.22E-03
100 OT LS 0.11E-01 5.6 -14339.2949000143
101 OT CG 0.11E-01 13.1 0.00008616 -14339.2950198409 -1.34E-03
102 OT LS 0.13E-01 5.6 -14339.2963679394
103 OT CG 0.13E-01 13.0 0.00008600 -14339.2965114408 -1.49E-03
104 OT LS 0.14E-01 5.6 -14339.2980081253
105 OT CG 0.14E-01 13.0 0.00008582 -14339.2981814815 -1.67E-03
106 OT LS 0.16E-01 5.7 -14339.2998575478
107 OT CG 0.16E-01 13.0 0.00008563 -14339.3000690643 -1.89E-03
108 OT LS 0.18E-01 5.6 -14339.3019638690
109 OT CG 0.18E-01 13.2 0.00008542 -14339.3022248887 -2.16E-03
110 OT LS 0.21E-01 5.6 -14339.3043894688
111 OT CG 0.21E-01 13.1 0.00008517 -14339.3047157612 -2.49E-03
112 OT LS 0.24E-01 5.5 -14339.3072173661
113 OT CG 0.24E-01 13.0 0.00008490 -14339.3076312910 -2.92E-03
114 OT LS 0.29E-01 5.6 -14339.3105601063
115 OT CG 0.29E-01 13.1 0.00008458 -14339.3110940649 -3.46E-03
116 OT LS 0.35E-01 5.6 -14339.3145734048
117 OT CG 0.35E-01 13.0 0.00008420 -14339.3152754901 -4.18E-03
118 OT LS 0.42E-01 5.6 -14339.3194776072
119 OT CG 0.42E-01 13.2 0.00008376 -14339.3204211047 -5.15E-03
120 OT LS 0.53E-01 5.6 -14339.3255923064
121 OT CG 0.53E-01 13.4 0.00008323 -14339.3268921098 -6.47E-03
122 OT LS 0.68E-01 5.6 -14339.3333935943
123 OT CG 0.68E-01 13.0 0.00008257 -14339.3352352883 -8.34E-03
124 OT LS 0.90E-01 5.6 -14339.3436108891
125 OT CG 0.90E-01 13.0 0.00008175 -14339.3463032085 -1.11E-02
126 OT LS 0.12E+00 5.6 -14339.3573930214
127 OT CG 0.12E+00 13.1 0.00008069 -14339.3614624344 -1.52E-02
128 OT LS 0.18E+00 5.6 -14339.3765912350
129 OT CG 0.18E+00 13.1 0.00007930 -14339.3829445255 -2.15E-02
130 OT LS 0.26E+00 5.7 -14339.4042136666
131 OT CG 0.26E+00 13.3 0.00007742 -14339.4143696399 -3.14E-02
132 OT LS 0.40E+00 5.6 -14339.4450136078
133 OT CG 0.40E+00 13.3 0.00007485 -14339.4612246285 -4.69E-02
134 OT LS 0.63E+00 5.6 -14339.5057073950
135 OT CG 0.63E+00 13.3 0.00007135 -14339.5302927945 -6.91E-02
136 OT LS 0.98E+00 7.5 -14339.5933857691
137 OT CG 0.98E+00 14.2 0.00006671 -14339.6270275195 -9.67E-02
138 OT LS 0.15E+01 6.7 -14339.7122089748
139 OT CG 0.15E+01 14.3 0.00006085 -14339.7553904982 -1.28E-01
140 OT LS 0.23E+01 6.8 -14339.8639170468
141 OT CG 0.23E+01 14.2 0.00005376 -14339.9174292503 -1.62E-01
142 OT LS 0.34E+01 6.6 -14340.0437491573
143 OT CG 0.34E+01 14.2 0.00004606 -14340.0962721281 -1.79E-01
144 OT LS 0.40E+01 6.7 -14340.2162074194
145 OT CG 0.40E+01 14.2 0.00005757 -14340.2359209365 -1.40E-01
146 OT LS 0.66E+00 6.7 -14339.1464071625
147 OT CG 0.66E+00 14.4 0.00007054 -14340.2947854530 -5.89E-02
148 OT LS 0.20E+00 6.7 -14340.2302816744
149 OT CG 0.20E+00 14.2 0.00003900 -14340.2992048671 -4.42E-03
150 OT LS 0.11E+00 6.7 -14340.3000730186
151 OT CG 0.11E+00 14.2 0.00003763 -14340.2997930542 -5.88E-04
152 OT LS 0.77E-01 6.6 -14340.3010933817
153 OT CG 0.77E-01 15.6 0.00003715 -14340.3007193516 -9.26E-04
154 OT LS 0.62E-01 6.6 -14340.3018907642
155 OT CG 0.62E-01 14.2 0.00003690 -14340.3016663434 -9.47E-04
156 OT LS 0.55E-01 6.8 -14340.3027360946
157 OT CG 0.55E-01 14.5 0.00003673 -14340.3026157534 -9.49E-04
158 OT LS 0.53E-01 6.6 -14340.3036429991
159 OT CG 0.53E-01 14.2 0.00003660 -14340.3035974147 -9.82E-04
160 OT LS 0.54E-01 6.7 -14340.3046374316
161 OT CG 0.54E-01 14.3 0.00003649 -14340.3046558363 -1.06E-03
162 OT LS 0.58E-01 6.6 -14340.3057639897
163 OT CG 0.58E-01 14.2 0.00003638 -14340.3058493707 -1.19E-03
164 OT LS 0.66E-01 6.7 -14340.3070897980
165 OT CG 0.66E-01 14.3 0.00003628 -14340.3072585129 -1.41E-03
166 OT LS 0.79E-01 6.7 -14340.3087154463
167 OT CG 0.79E-01 14.3 0.00003616 -14340.3090012538 -1.74E-03
168 OT LS 0.99E-01 6.7 -14340.3107951854
169 OT CG 0.99E-01 14.2 0.00003603 -14340.3112582428 -2.26E-03
170 OT LS 0.13E+00 6.6 -14340.3135701885
171 OT CG 0.13E+00 14.2 0.00003587 -14340.3143115211 -3.05E-03
172 OT LS 0.18E+00 6.7 -14340.3174176298
173 OT CG 0.18E+00 14.2 0.00003565 -14340.3185948350 -4.28E-03
174 OT LS 0.26E+00 6.8 -14340.3229058372
175 OT CG 0.26E+00 14.4 0.00003535 -14340.3247296448 -6.13E-03
176 OT LS 0.37E+00 6.7 -14340.3308091051
177 OT CG 0.37E+00 14.2 0.00003492 -14340.3334844457 -8.75E-03
178 OT LS 0.53E+00 6.6 -14340.3420114177
179 OT CG 0.53E+00 14.2 0.00003431 -14340.3456691014 -1.22E-02
180 OT LS 0.76E+00 6.6 -14340.3574002462
181 OT CG 0.76E+00 14.3 0.00003346 -14340.3622485553 -1.66E-02
182 OT LS 0.11E+01 6.8 -14340.3780502542
183 OT CG 0.11E+01 14.3 0.00003229 -14340.3844763395 -2.22E-02
184 OT LS 0.15E+01 6.8 -14340.4050894713
185 OT CG 0.15E+01 14.3 0.00003073 -14340.4129149000 -2.84E-02
186 OT LS 0.21E+01 6.7 -14340.4389408377
187 OT CG 0.21E+01 14.2 0.00002869 -14340.4489038372 -3.60E-02
188 OT LS 0.25E+01 6.6 -14340.4777825845
189 OT CG 0.25E+01 14.3 0.00002664 -14340.4834322793 -3.45E-02
190 OT LS 0.10E+02 6.7 -14340.5283712211
191 OT CG 0.10E+02 14.3 0.00012942 -14340.5916109441 -1.08E-01
192 OT LS 0.10E+01 6.8 -14320.7907627547
193 OT CG 0.10E+01 14.3 0.00013708 -14340.5991704027 -7.56E-03
194 OT LS 0.10E-01 6.8 -14339.7471037161
195 OT CG 0.10E-01 14.2 0.00013502 -14340.5985830164 5.87E-04
196 OT LS 0.41E-01 6.7 -14340.6050142858
197 OT CG 0.41E-01 14.2 0.00010993 -14340.6226911910 -2.41E-02
198 OT LS 0.17E+00 6.6 -14340.6392345341
199 OT CG 0.17E+00 14.2 0.00003446 -14340.6719973872 -4.93E-02
200 OT LS 0.66E+00 6.6 -14340.6801022964
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995108172 0.0004891828
Core density on regular grids: 3583.9999685826 -0.0000314174
Total charge density on r-space grids: 0.0004577654
Total charge density g-space grids: 0.0004577654
Overlap energy of the core charge distribution: 0.00003021296778
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7153.00201427505090
Hartree energy: 2737.65544301088403
Exchange-correlation energy: -2445.71359807714862
Dispersion energy: -3.52072153675274
DFT+U energy: 20.36117930333675
Total energy: -14340.68010229644642
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000151451
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.376545 5.376545 0.246910 0.000000
2 Cu 1 5.385919 5.385919 0.228162 -0.000000
3 Cu 1 5.384322 5.384322 0.231356 -0.000000
4 Cu 1 5.384981 5.384981 0.230039 -0.000000
5 O 2 3.231407 3.231407 -0.462815 0.000000
6 O 2 3.233894 3.233894 -0.467787 0.000000
7 Cu 1 5.382814 5.382814 0.234373 -0.000000
8 Cu 1 5.385665 5.385665 0.228670 -0.000000
9 Cu 1 5.383143 5.383143 0.233713 -0.000000
10 Cu 1 5.379370 5.379370 0.241261 0.000000
11 O 2 3.233648 3.233648 -0.467295 0.000000
12 O 2 3.234786 3.234786 -0.469573 0.000000
13 Cu 1 5.382136 5.382137 0.235727 -0.000000
14 Cu 1 5.388238 5.388238 0.223524 -0.000000
15 Cu 1 5.384254 5.384254 0.231492 -0.000000
16 Cu 1 5.380977 5.380977 0.238045 -0.000000
17 O 2 3.234077 3.234076 -0.468153 0.000000
18 O 2 3.234708 3.234708 -0.469416 0.000000
19 Cu 1 5.381599 5.381600 0.236801 -0.000000
20 Cu 1 5.387771 5.387771 0.224459 -0.000000
21 Cu 1 5.379339 5.379339 0.241322 -0.000000
22 Cu 1 5.380859 5.380859 0.238281 -0.000000
23 O 2 3.232867 3.232867 -0.465734 0.000000
24 O 2 3.233677 3.233677 -0.467354 0.000000
25 Cu 1 5.386631 5.386632 0.226737 -0.000000
26 Cu 1 5.385803 5.385804 0.228393 -0.000000
27 Cu 1 5.384591 5.384591 0.230818 -0.000000
28 Cu 1 5.381169 5.381169 0.237663 0.000000
29 O 2 3.233912 3.233912 -0.467824 0.000000
30 O 2 3.230900 3.230900 -0.461800 0.000000
31 Cu 1 5.389734 5.389734 0.220532 -0.000000
32 Cu 1 5.383252 5.383252 0.233497 -0.000000
33 Cu 1 5.380453 5.380453 0.239094 -0.000000
34 Cu 1 5.384149 5.384149 0.231702 -0.000000
35 O 2 3.232104 3.232104 -0.464207 0.000000
36 O 2 3.231186 3.231186 -0.462373 0.000000
37 Cu 1 5.388027 5.388027 0.223947 0.000000
38 Cu 1 5.387767 5.387767 0.224465 -0.000000
39 Cu 1 5.377254 5.377254 0.245492 -0.000000
40 Cu 1 5.383753 5.383753 0.232495 -0.000000
41 O 2 3.230926 3.230926 -0.461852 0.000000
42 O 2 3.232263 3.232263 -0.464527 0.000000
43 Cu 1 5.387204 5.387204 0.225593 0.000000
44 Cu 1 5.387841 5.387842 0.224317 -0.000000
45 Cu 1 5.379911 5.379911 0.240178 -0.000000
46 Cu 1 5.384086 5.384086 0.231827 -0.000000
47 O 2 3.230802 3.230802 -0.461604 0.000000
48 O 2 3.232680 3.232680 -0.465360 0.000000
49 Cu 1 5.389198 5.389198 0.221603 -0.000000
50 Cu 1 5.384085 5.384085 0.231831 -0.000000
51 Cu 1 5.378679 5.378679 0.242641 -0.000000
52 Cu 1 5.384339 5.384339 0.231322 -0.000000
53 O 2 3.231513 3.231513 -0.463027 0.000000
54 O 2 3.235312 3.235312 -0.470623 0.000000
55 Cu 1 5.385425 5.385425 0.229151 -0.000000
56 Cu 1 5.383460 5.383460 0.233079 -0.000000
57 Cu 1 5.379597 5.379597 0.240806 -0.000000
58 Cu 1 5.388231 5.388231 0.223539 -0.000000
59 O 2 3.231676 3.231676 -0.463353 0.000000
60 O 2 3.234486 3.234486 -0.468972 0.000000
61 Cu 1 5.385740 5.385740 0.228519 -0.000000
62 Cu 1 5.386161 5.386161 0.227678 -0.000000
63 Cu 1 5.379340 5.379340 0.241320 -0.000000
64 Cu 1 5.383172 5.383172 0.233655 -0.000000
65 O 2 3.233607 3.233607 -0.467213 0.000000
66 O 2 3.234162 3.234162 -0.468325 0.000000
67 Cu 1 5.389183 5.389183 0.221634 -0.000000
68 Cu 1 5.388257 5.388257 0.223486 -0.000000
69 Cu 1 5.375221 5.375221 0.249558 -0.000000
70 Cu 1 5.387807 5.387807 0.224386 -0.000000
71 O 2 3.228432 3.228432 -0.456864 0.000000
72 O 2 3.229734 3.229734 -0.459468 0.000000
73 Cu 1 5.385270 5.385270 0.229460 0.000000
74 Cu 1 5.384994 5.384994 0.230013 0.000000
75 Cu 1 5.383661 5.383661 0.232678 -0.000000
76 Cu 1 5.384657 5.384657 0.230686 -0.000000
77 O 2 3.232337 3.232337 -0.464675 0.000000
78 O 2 3.233237 3.233237 -0.466474 0.000000
79 Cu 1 5.379734 5.379734 0.240532 0.000000
80 Cu 1 5.383999 5.383999 0.232002 -0.000000
81 Cu 1 5.386553 5.386553 0.226893 -0.000000
82 Cu 1 5.382606 5.382606 0.234788 -0.000000
83 O 2 3.234029 3.234028 -0.468057 0.000000
84 O 2 3.235533 3.235533 -0.471066 0.000000
85 Cu 1 5.381323 5.381323 0.237353 -0.000000
86 Cu 1 5.385900 5.385900 0.228201 -0.000000
87 Cu 1 5.380714 5.380714 0.238573 -0.000000
88 Cu 1 5.382430 5.382430 0.235141 -0.000000
89 O 2 3.235516 3.235516 -0.471033 0.000000
90 O 2 3.233869 3.233869 -0.467737 0.000000
91 Cu 1 5.379443 5.379444 0.241113 -0.000000
92 Cu 1 5.386492 5.386492 0.227015 -0.000000
93 Cu 1 5.383724 5.383724 0.232552 -0.000000
94 Cu 1 5.383647 5.383647 0.232707 0.000000
95 O 2 3.234942 3.234942 -0.469885 0.000000
96 O 2 3.230073 3.230073 -0.460147 0.000000
97 Cu 1 5.379815 5.379815 0.240369 0.000000
98 Cu 1 5.386182 5.386182 0.227636 0.000000
99 Cu 1 5.385238 5.385238 0.229524 -0.000000
100 Cu 1 5.384585 5.384585 0.230829 -0.000000
101 O 2 3.232305 3.232305 -0.464609 0.000000
102 O 2 3.231069 3.231069 -0.462138 0.000000
103 Cu 1 5.385858 5.385858 0.228283 -0.000000
104 Cu 1 5.386524 5.386524 0.226952 -0.000000
105 Cu 1 5.384220 5.384220 0.231561 -0.000000
106 Cu 1 5.383876 5.383876 0.232247 -0.000000
107 O 2 3.233035 3.233035 -0.466070 -0.000000
108 O 2 3.231264 3.231264 -0.462528 0.000000
109 Cu 1 5.383432 5.383432 0.233137 0.000000
110 Cu 1 5.382274 5.382274 0.235451 0.000000
111 Cu 1 5.381721 5.381721 0.236558 -0.000000
112 Cu 1 5.384069 5.384069 0.231863 -0.000000
113 O 2 3.233760 3.233760 -0.467520 0.000000
114 O 2 3.232277 3.232277 -0.464554 0.000000
115 Cu 1 5.379604 5.379604 0.240792 -0.000000
116 Cu 1 5.383833 5.383833 0.232334 0.000000
117 Cu 1 5.383031 5.383031 0.233938 -0.000000
118 Cu 1 5.384659 5.384659 0.230681 -0.000000
119 O 2 3.234267 3.234267 -0.468534 0.000000
120 O 2 3.233589 3.233589 -0.467178 0.000000
121 Cu 1 5.387996 5.387996 0.224007 0.000000
122 Cu 1 5.383451 5.383451 0.233098 -0.000000
123 Cu 1 5.382834 5.382834 0.234333 -0.000000
124 Cu 1 5.382776 5.382776 0.234449 0.000000
125 O 2 3.232403 3.232403 -0.464806 -0.000000
126 O 2 3.229495 3.229495 -0.458989 0.000000
127 Cu 1 5.384938 5.384938 0.230124 0.000000
128 Cu 1 5.382932 5.382932 0.234135 -0.000000
129 Cu 1 5.384671 5.384671 0.230658 -0.000000
130 Cu 1 5.385153 5.385153 0.229694 -0.000000
131 O 2 3.232157 3.232157 -0.464313 0.000000
132 O 2 3.232857 3.232857 -0.465715 0.000000
133 Cu 1 5.385653 5.385653 0.228695 -0.000000
134 Cu 1 5.381183 5.381183 0.237635 -0.000000
135 Cu 1 5.387497 5.387497 0.225007 -0.000000
136 Cu 1 5.382030 5.382030 0.235940 0.000000
137 O 2 3.235035 3.235035 -0.470071 0.000000
138 O 2 3.233548 3.233547 -0.467095 0.000000
139 Cu 1 5.383537 5.383537 0.232925 -0.000000
140 Cu 1 5.385391 5.385391 0.229217 0.000000
141 Cu 1 5.383096 5.383096 0.233807 -0.000000
142 Cu 1 5.386433 5.386433 0.227135 0.000000
143 O 2 3.234418 3.234418 -0.468836 0.000000
144 O 2 3.230024 3.230024 -0.460047 0.000000
145 Cu 1 5.385161 5.385161 0.229679 0.000000
146 Cu 1 5.382084 5.382084 0.235832 0.000000
147 Cu 1 5.382294 5.382294 0.235412 -0.000000
148 Cu 1 5.382564 5.382564 0.234873 0.000000
149 O 2 3.233585 3.233585 -0.467170 0.000000
150 O 2 3.233456 3.233455 -0.466911 0.000000
151 Cu 1 5.381797 5.381797 0.236405 0.000000
152 Cu 1 5.378118 5.378118 0.243765 -0.000000
153 Cu 1 5.386076 5.386076 0.227849 0.000000
154 Cu 1 5.386936 5.386936 0.226128 -0.000000
155 O 2 3.235176 3.235176 -0.470353 0.000000
156 O 2 3.234011 3.234011 -0.468023 0.000000
157 Cu 1 5.382158 5.382158 0.235684 -0.000000
158 Cu 1 5.382101 5.382101 0.235798 0.000000
159 Cu 1 5.380144 5.380144 0.239712 -0.000000
160 Cu 1 5.382784 5.382784 0.234432 0.000000
161 O 2 3.236157 3.236157 -0.472313 -0.000000
162 O 2 3.236157 3.236157 -0.472313 0.000000
163 Cu 1 5.388935 5.388935 0.222131 0.000000
164 Cu 1 5.383427 5.383427 0.233146 -0.000000
165 Cu 1 5.379698 5.379698 0.240604 -0.000000
166 Cu 1 5.383224 5.383224 0.233552 0.000000
167 O 2 3.233791 3.233791 -0.467583 0.000000
168 O 2 3.233306 3.233306 -0.466612 0.000000
169 Cu 1 5.381586 5.381586 0.236829 0.000000
170 Cu 1 5.387494 5.387494 0.225013 0.000000
171 Cu 1 5.379335 5.379335 0.241330 -0.000000
172 Cu 1 5.384502 5.384503 0.230995 -0.000000
173 O 2 3.233330 3.233330 -0.466659 0.000000
174 O 2 3.232318 3.232318 -0.464635 0.000000
175 Cu 1 5.380443 5.380443 0.239113 -0.000000
176 Cu 1 5.387566 5.387566 0.224868 -0.000000
177 Cu 1 5.387219 5.387219 0.225562 -0.000000
178 Cu 1 5.389772 5.389772 0.220457 0.000000
179 O 2 3.234600 3.234600 -0.469200 0.000000
180 O 2 3.229705 3.229705 -0.459409 0.000000
181 Cu 1 5.384634 5.384633 0.230733 0.000000
182 Cu 1 5.386045 5.386045 0.227910 0.000000
183 Cu 1 5.385542 5.385542 0.228916 -0.000000
184 Cu 1 5.381846 5.381846 0.236307 -0.000000
185 O 2 3.234519 3.234519 -0.469037 0.000000
186 O 2 3.232851 3.232851 -0.465701 -0.000000
187 Cu 1 5.383195 5.383195 0.233610 -0.000000
188 Cu 1 5.387850 5.387850 0.224301 0.000000
189 Cu 1 5.378978 5.378978 0.242044 -0.000000
190 Cu 1 5.383832 5.383832 0.232335 -0.000000
191 O 2 3.234083 3.234083 -0.468166 0.000000
192 O 2 3.231877 3.231877 -0.463755 0.000000
193 Cu 1 5.384168 5.384168 0.231664 -0.000000
194 Cu 1 5.385966 5.385966 0.228067 -0.000000
195 Cu 1 5.383378 5.383378 0.233245 0.000000
196 Cu 1 5.386081 5.386081 0.227838 0.000000
197 O 2 3.229971 3.229971 -0.459943 0.000000
198 O 2 3.231360 3.231360 -0.462720 0.000000
199 Cu 1 5.381610 5.381610 0.236780 0.000000
200 Cu 1 5.390737 5.390737 0.218527 -0.000000
201 Cu 1 5.382517 5.382517 0.234967 -0.000000
202 Cu 1 5.380298 5.380298 0.239404 0.000000
203 O 2 3.227233 3.227233 -0.454466 0.000000
204 O 2 3.234118 3.234118 -0.468235 0.000000
205 Cu 1 5.387460 5.387460 0.225081 -0.000000
206 Cu 1 5.386100 5.386100 0.227800 -0.000000
207 Cu 1 5.385411 5.385411 0.229178 -0.000000
208 Cu 1 5.383171 5.383171 0.233659 -0.000000
209 O 2 3.229440 3.229440 -0.458880 0.000000
210 O 2 3.233160 3.233160 -0.466321 0.000000
211 Cu 1 5.385188 5.385188 0.229624 -0.000000
212 Cu 1 5.385825 5.385825 0.228350 0.000000
213 Cu 1 5.380991 5.380991 0.238018 -0.000000
214 Cu 1 5.382771 5.382771 0.234457 -0.000000
215 O 2 3.231930 3.231930 -0.463859 0.000000
216 O 2 3.230960 3.230960 -0.461920 0.000000
217 Cu 1 5.383386 5.383386 0.233228 -0.000000
218 Cu 1 5.385472 5.385472 0.229055 -0.000000
219 Cu 1 5.384943 5.384943 0.230115 -0.000000
220 Cu 1 5.385310 5.385310 0.229381 0.000000
221 O 2 3.229289 3.229289 -0.458579 0.000000
222 O 2 3.233280 3.233280 -0.466560 0.000000
223 Cu 1 5.384980 5.384980 0.230040 0.000000
224 Cu 1 5.381842 5.381842 0.236316 -0.000000
225 Cu 1 5.383371 5.383371 0.233257 -0.000000
226 Cu 1 5.381764 5.381764 0.236471 -0.000000
227 O 2 3.233425 3.233425 -0.466849 0.000000
228 O 2 3.234665 3.234665 -0.469331 0.000000
229 Cu 1 5.379797 5.379797 0.240405 0.000000
230 Cu 1 5.387114 5.387114 0.225773 0.000000
231 Cu 1 5.380620 5.380620 0.238759 -0.000000
232 Cu 1 5.383248 5.383248 0.233504 -0.000000
233 O 2 3.230696 3.230696 -0.461392 0.000000
234 O 2 3.233393 3.233393 -0.466786 0.000000
235 Cu 1 5.379323 5.379322 0.241355 0.000000
236 Cu 1 5.384091 5.384091 0.231819 0.000000
237 Cu 1 5.382552 5.382552 0.234896 -0.000000
238 Cu 1 5.384730 5.384730 0.230540 0.000000
239 O 2 3.230427 3.230427 -0.460854 0.000000
240 O 2 3.231075 3.231075 -0.462150 0.000000
241 Cu 1 5.381871 5.381871 0.236258 -0.000000
242 Cu 1 5.381378 5.381378 0.237244 0.000000
243 Cu 1 5.384149 5.384149 0.231702 -0.000000
244 Cu 1 5.384439 5.384439 0.231121 0.000000
245 O 2 3.229563 3.229563 -0.459126 0.000000
246 O 2 3.235852 3.235852 -0.471705 0.000000
247 Cu 1 5.381683 5.381683 0.236635 -0.000000
248 Cu 1 5.383254 5.383254 0.233491 -0.000000
249 Cu 1 5.381271 5.381271 0.237457 -0.000000
250 Cu 1 5.384473 5.384473 0.231053 -0.000000
251 O 2 3.233647 3.233647 -0.467294 0.000000
252 O 2 3.232446 3.232446 -0.464892 0.000000
253 Cu 1 5.383614 5.383614 0.232773 0.000000
254 Cu 1 5.382804 5.382804 0.234393 -0.000000
255 Cu 1 5.376632 5.376632 0.246737 -0.000000
256 Cu 1 5.385643 5.385643 0.228714 0.000000
257 O 2 3.233279 3.233279 -0.466557 0.000000
258 O 2 3.234148 3.234148 -0.468295 0.000000
259 Cu 1 5.385311 5.385311 0.229378 -0.000000
260 Cu 1 5.383833 5.383833 0.232335 0.000000
261 Cu 1 5.379639 5.379639 0.240722 -0.000000
262 Cu 1 5.381701 5.381701 0.236598 -0.000000
263 O 2 3.232729 3.232729 -0.465458 0.000000
264 O 2 3.234363 3.234363 -0.468725 0.000000
265 Cu 1 5.385523 5.385523 0.228955 -0.000000
266 Cu 1 5.389930 5.389930 0.220140 -0.000000
267 Cu 1 5.386496 5.386496 0.227008 -0.000000
268 Cu 1 5.377403 5.377403 0.245193 -0.000000
269 O 2 3.231847 3.231847 -0.463693 0.000000
270 O 2 3.230110 3.230110 -0.460220 0.000000
271 Cu 1 5.385698 5.385698 0.228605 -0.000000
272 Cu 1 5.394395 5.394395 0.211210 -0.000000
273 Cu 1 5.385428 5.385428 0.229145 -0.000000
274 Cu 1 5.385118 5.385119 0.229763 -0.000000
275 O 2 3.230981 3.230981 -0.461962 0.000000
276 O 2 3.228847 3.228847 -0.457694 0.000000
277 Cu 1 5.386408 5.386408 0.227185 -0.000000
278 Cu 1 5.383264 5.383264 0.233473 0.000000
279 Cu 1 5.385675 5.385675 0.228651 -0.000000
280 Cu 1 5.381282 5.381282 0.237436 -0.000000
281 O 2 3.231325 3.231325 -0.462650 0.000000
282 O 2 3.230603 3.230603 -0.461206 0.000000
283 Cu 1 5.382889 5.382889 0.234223 -0.000000
284 Cu 1 5.390468 5.390468 0.219064 0.000000
285 Cu 1 5.385173 5.385173 0.229654 -0.000000
286 Cu 1 5.381151 5.381152 0.237697 -0.000000
287 O 2 3.232381 3.232380 -0.464761 0.000000
288 O 2 3.230718 3.230718 -0.461436 0.000000
289 Cu 1 5.378977 5.378977 0.242047 0.000000
290 Cu 1 5.380343 5.380343 0.239314 -0.000000
291 Cu 1 5.387050 5.387050 0.225901 -0.000000
292 Cu 1 5.382873 5.382873 0.234254 -0.000000
293 O 2 3.230871 3.230871 -0.461742 0.000000
294 O 2 3.233922 3.233922 -0.467844 0.000000
295 Cu 1 5.383163 5.383163 0.233674 -0.000000
296 Cu 1 5.383751 5.383751 0.232498 0.000000
297 Cu 1 5.386271 5.386271 0.227459 -0.000000
298 Cu 1 5.384546 5.384546 0.230908 -0.000000
299 O 2 3.233457 3.233457 -0.466914 0.000000
300 O 2 3.234389 3.234389 -0.468777 0.000000
301 Cu 1 5.384401 5.384401 0.231198 -0.000000
302 Cu 1 5.383876 5.383876 0.232247 0.000000
303 Cu 1 5.382350 5.382350 0.235301 -0.000000
304 Cu 1 5.380460 5.380460 0.239081 -0.000000
305 O 2 3.232207 3.232206 -0.464413 0.000000
306 O 2 3.235612 3.235612 -0.471224 0.000000
307 Cu 1 5.379416 5.379416 0.241169 -0.000000
308 Cu 1 5.383615 5.383615 0.232770 -0.000000
309 Cu 1 5.386440 5.386440 0.227120 -0.000000
310 Cu 1 5.384809 5.384809 0.230383 -0.000000
311 O 2 3.231996 3.231996 -0.463992 0.000000
312 O 2 3.234696 3.234696 -0.469392 -0.000000
313 Cu 1 5.388588 5.388588 0.222824 0.000000
314 Cu 1 5.383071 5.383071 0.233859 0.000000
315 Cu 1 5.383403 5.383403 0.233193 -0.000000
316 Cu 1 5.388069 5.388070 0.223861 -0.000000
317 O 2 3.233559 3.233559 -0.467118 0.000000
318 O 2 3.231608 3.231608 -0.463216 0.000000
319 Cu 1 5.386238 5.386238 0.227524 -0.000000
320 Cu 1 5.385213 5.385213 0.229574 -0.000000
321 Cu 1 5.380537 5.380537 0.238925 -0.000000
322 Cu 1 5.381982 5.381983 0.236035 -0.000000
323 O 2 3.232907 3.232907 -0.465814 0.000000
324 O 2 3.231354 3.231354 -0.462708 0.000000
325 Cu 1 5.383224 5.383224 0.233552 -0.000000
326 Cu 1 5.385174 5.385174 0.229652 -0.000000
327 Cu 1 5.380444 5.380444 0.239112 -0.000000
328 Cu 1 5.384840 5.384840 0.230320 -0.000000
329 O 2 3.233425 3.233425 -0.466849 0.000000
330 O 2 3.231165 3.231165 -0.462329 0.000000
331 Cu 1 5.385719 5.385719 0.228563 0.000000
332 Cu 1 5.385709 5.385709 0.228583 -0.000000
333 Cu 1 5.385985 5.385985 0.228030 -0.000000
334 Cu 1 5.382102 5.382102 0.235796 -0.000000
335 O 2 3.231059 3.231059 -0.462117 -0.000000
336 O 2 3.231791 3.231791 -0.463582 0.000000
337 Cu 1 5.384036 5.384036 0.231929 0.000000
338 Cu 1 5.380927 5.380927 0.238146 0.000000
339 Cu 1 5.379799 5.379799 0.240403 0.000000
340 Cu 1 5.382844 5.382844 0.234312 -0.000000
341 O 2 3.232455 3.232455 -0.464910 0.000000
342 O 2 3.233544 3.233544 -0.467087 0.000000
343 Cu 1 5.383391 5.383391 0.233219 0.000000
344 Cu 1 5.382217 5.382217 0.235566 0.000000
345 Cu 1 5.381851 5.381851 0.236298 -0.000000
346 Cu 1 5.381615 5.381615 0.236769 0.000000
347 O 2 3.233131 3.233131 -0.466262 0.000000
348 O 2 3.234781 3.234781 -0.469562 0.000000
349 Cu 1 5.382943 5.382943 0.234113 0.000000
350 Cu 1 5.379700 5.379700 0.240600 0.000000
351 Cu 1 5.383028 5.383028 0.233943 -0.000000
352 Cu 1 5.381434 5.381434 0.237132 0.000000
353 O 2 3.236300 3.236300 -0.472600 -0.000000
354 O 2 3.232478 3.232477 -0.464955 0.000000
355 Cu 1 5.385775 5.385775 0.228450 -0.000000
356 Cu 1 5.381809 5.381809 0.236382 -0.000000
357 Cu 1 5.377133 5.377133 0.245733 0.000000
358 Cu 1 5.384485 5.384486 0.231029 -0.000000
359 O 2 3.233294 3.233293 -0.466587 0.000000
360 O 2 3.234264 3.234264 -0.468528 0.000000
361 Cu 1 5.382945 5.382945 0.234109 0.000000
362 Cu 1 5.386612 5.386612 0.226776 -0.000000
363 Cu 1 5.384724 5.384724 0.230552 -0.000000
364 Cu 1 5.381738 5.381738 0.236525 0.000000
365 O 2 3.232900 3.232900 -0.465800 0.000000
366 O 2 3.232076 3.232076 -0.464151 0.000000
367 Cu 1 5.380363 5.380363 0.239273 0.000000
368 Cu 1 5.381817 5.381817 0.236366 0.000000
369 Cu 1 5.380924 5.380924 0.238153 -0.000000
370 Cu 1 5.379301 5.379301 0.241398 -0.000000
371 O 2 3.235397 3.235397 -0.470793 0.000000
372 O 2 3.235116 3.235116 -0.470231 0.000000
373 Cu 1 5.377609 5.377609 0.244783 -0.000000
374 Cu 1 5.385708 5.385708 0.228584 0.000000
375 Cu 1 5.383181 5.383181 0.233639 0.000000
376 Cu 1 5.379320 5.379320 0.241361 -0.000000
377 O 2 3.233695 3.233695 -0.467389 0.000000
378 O 2 3.234493 3.234493 -0.468985 0.000000
379 Cu 1 5.381017 5.381017 0.237965 -0.000000
380 Cu 1 5.384205 5.384205 0.231590 0.000000
381 Cu 1 5.382797 5.382797 0.234406 -0.000000
382 Cu 1 5.379080 5.379080 0.241840 -0.000000
383 O 2 3.233239 3.233239 -0.466479 0.000000
384 O 2 3.231239 3.231239 -0.462478 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.373
2 Cu 1 11.000 5.688 5.688 -0.000 -0.377
3 Cu 1 11.000 5.687 5.687 -0.000 -0.375
4 Cu 1 11.000 5.687 5.687 -0.000 -0.374
5 O 2 6.000 2.625 2.625 0.000 0.751
6 O 2 6.000 2.625 2.625 0.000 0.750
7 Cu 1 11.000 5.688 5.688 -0.000 -0.377
8 Cu 1 11.000 5.688 5.688 -0.000 -0.376
9 Cu 1 11.000 5.688 5.688 -0.000 -0.376
10 Cu 1 11.000 5.687 5.687 0.000 -0.373
11 O 2 6.000 2.625 2.625 0.000 0.750
12 O 2 6.000 2.625 2.625 0.000 0.750
13 Cu 1 11.000 5.689 5.689 0.000 -0.377
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.379
16 Cu 1 11.000 5.688 5.688 -0.000 -0.377
17 O 2 6.000 2.625 2.625 0.000 0.750
18 O 2 6.000 2.625 2.625 0.000 0.749
19 Cu 1 11.000 5.690 5.690 0.000 -0.379
20 Cu 1 11.000 5.689 5.689 0.000 -0.379
21 Cu 1 11.000 5.686 5.686 0.000 -0.373
22 Cu 1 11.000 5.687 5.687 0.000 -0.373
23 O 2 6.000 2.625 2.625 0.000 0.749
24 O 2 6.000 2.625 2.625 0.000 0.750
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.687 5.687 -0.000 -0.374
27 Cu 1 11.000 5.687 5.687 -0.000 -0.375
28 Cu 1 11.000 5.686 5.686 0.000 -0.371
29 O 2 6.000 2.625 2.625 0.000 0.749
30 O 2 6.000 2.623 2.623 -0.000 0.753
31 Cu 1 11.000 5.687 5.687 -0.000 -0.373
32 Cu 1 11.000 5.688 5.688 -0.000 -0.376
33 Cu 1 11.000 5.688 5.688 -0.000 -0.375
34 Cu 1 11.000 5.686 5.686 -0.000 -0.373
35 O 2 6.000 2.624 2.624 -0.000 0.751
36 O 2 6.000 2.623 2.623 -0.000 0.753
37 Cu 1 11.000 5.688 5.688 -0.000 -0.376
38 Cu 1 11.000 5.688 5.688 -0.000 -0.376
39 Cu 1 11.000 5.687 5.687 -0.000 -0.374
40 Cu 1 11.000 5.687 5.687 -0.000 -0.375
41 O 2 6.000 2.624 2.624 0.000 0.753
42 O 2 6.000 2.625 2.625 0.000 0.751
43 Cu 1 11.000 5.689 5.689 -0.000 -0.377
44 Cu 1 11.000 5.688 5.688 -0.000 -0.376
45 Cu 1 11.000 5.688 5.688 0.000 -0.375
46 Cu 1 11.000 5.688 5.688 0.000 -0.377
47 O 2 6.000 2.624 2.624 0.000 0.752
48 O 2 6.000 2.625 2.625 0.000 0.750
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.687 5.687 -0.000 -0.375
51 Cu 1 11.000 5.688 5.688 -0.000 -0.376
52 Cu 1 11.000 5.688 5.688 -0.000 -0.376
53 O 2 6.000 2.624 2.624 0.000 0.751
54 O 2 6.000 2.625 2.625 0.000 0.749
55 Cu 1 11.000 5.688 5.688 -0.000 -0.376
56 Cu 1 11.000 5.688 5.688 -0.000 -0.377
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.379
59 O 2 6.000 2.624 2.624 -0.000 0.752
60 O 2 6.000 2.626 2.626 -0.000 0.749
61 Cu 1 11.000 5.688 5.688 -0.000 -0.376
62 Cu 1 11.000 5.688 5.688 -0.000 -0.376
63 Cu 1 11.000 5.688 5.688 -0.000 -0.375
64 Cu 1 11.000 5.689 5.689 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.751
66 O 2 6.000 2.625 2.625 -0.000 0.751
67 Cu 1 11.000 5.689 5.689 -0.000 -0.377
68 Cu 1 11.000 5.689 5.689 -0.000 -0.379
69 Cu 1 11.000 5.686 5.686 0.000 -0.372
70 Cu 1 11.000 5.689 5.689 -0.000 -0.377
71 O 2 6.000 2.624 2.624 -0.000 0.752
72 O 2 6.000 2.624 2.624 -0.000 0.752
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.688 5.688 -0.000 -0.376
76 Cu 1 11.000 5.688 5.688 -0.000 -0.377
77 O 2 6.000 2.625 2.625 0.000 0.749
78 O 2 6.000 2.625 2.625 -0.000 0.750
79 Cu 1 11.000 5.689 5.689 -0.000 -0.378
80 Cu 1 11.000 5.689 5.689 -0.000 -0.379
81 Cu 1 11.000 5.689 5.689 -0.000 -0.377
82 Cu 1 11.000 5.688 5.688 -0.000 -0.376
83 O 2 6.000 2.625 2.625 0.000 0.749
84 O 2 6.000 2.625 2.625 -0.000 0.750
85 Cu 1 11.000 5.688 5.688 0.000 -0.376
86 Cu 1 11.000 5.688 5.688 -0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.375
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.625 2.625 0.000 0.750
90 O 2 6.000 2.625 2.625 0.000 0.751
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.685 5.685 -0.000 -0.370
93 Cu 1 11.000 5.687 5.687 -0.000 -0.373
94 Cu 1 11.000 5.687 5.687 0.000 -0.374
95 O 2 6.000 2.625 2.625 0.000 0.749
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.685 5.685 0.000 -0.371
98 Cu 1 11.000 5.684 5.684 0.000 -0.368
99 Cu 1 11.000 5.688 5.688 -0.000 -0.376
100 Cu 1 11.000 5.687 5.687 -0.000 -0.373
101 O 2 6.000 2.624 2.624 -0.000 0.752
102 O 2 6.000 2.623 2.623 0.000 0.753
103 Cu 1 11.000 5.687 5.687 -0.000 -0.375
104 Cu 1 11.000 5.688 5.688 -0.000 -0.375
105 Cu 1 11.000 5.688 5.688 -0.000 -0.376
106 Cu 1 11.000 5.688 5.688 0.000 -0.375
107 O 2 6.000 2.624 2.624 -0.000 0.753
108 O 2 6.000 2.623 2.623 -0.000 0.753
109 Cu 1 11.000 5.688 5.688 -0.000 -0.377
110 Cu 1 11.000 5.686 5.686 0.000 -0.372
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.687 5.687 -0.000 -0.373
113 O 2 6.000 2.624 2.624 0.000 0.751
114 O 2 6.000 2.624 2.624 -0.000 0.753
115 Cu 1 11.000 5.687 5.687 0.000 -0.375
116 Cu 1 11.000 5.685 5.685 -0.000 -0.371
117 Cu 1 11.000 5.686 5.686 0.000 -0.373
118 Cu 1 11.000 5.687 5.687 -0.000 -0.375
119 O 2 6.000 2.624 2.624 -0.000 0.751
120 O 2 6.000 2.624 2.624 -0.000 0.752
121 Cu 1 11.000 5.687 5.687 0.000 -0.373
122 Cu 1 11.000 5.686 5.686 0.000 -0.372
123 Cu 1 11.000 5.687 5.687 0.000 -0.373
124 Cu 1 11.000 5.683 5.683 0.000 -0.366
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.687 5.687 0.000 -0.373
128 Cu 1 11.000 5.688 5.688 -0.000 -0.377
129 Cu 1 11.000 5.687 5.687 -0.000 -0.375
130 Cu 1 11.000 5.688 5.688 -0.000 -0.375
131 O 2 6.000 2.625 2.625 0.000 0.751
132 O 2 6.000 2.624 2.624 -0.000 0.752
133 Cu 1 11.000 5.687 5.687 -0.000 -0.373
134 Cu 1 11.000 5.688 5.688 0.000 -0.376
135 Cu 1 11.000 5.688 5.688 0.000 -0.375
136 Cu 1 11.000 5.688 5.688 0.000 -0.376
137 O 2 6.000 2.625 2.625 0.000 0.750
138 O 2 6.000 2.625 2.625 0.000 0.751
139 Cu 1 11.000 5.686 5.686 0.000 -0.372
140 Cu 1 11.000 5.686 5.686 0.000 -0.372
141 Cu 1 11.000 5.684 5.684 0.000 -0.369
142 Cu 1 11.000 5.687 5.687 -0.000 -0.373
143 O 2 6.000 2.624 2.624 0.000 0.752
144 O 2 6.000 2.623 2.623 0.000 0.754
145 Cu 1 11.000 5.687 5.687 0.000 -0.375
146 Cu 1 11.000 5.688 5.688 -0.000 -0.376
147 Cu 1 11.000 5.687 5.687 0.000 -0.375
148 Cu 1 11.000 5.685 5.685 0.000 -0.371
149 O 2 6.000 2.626 2.626 0.000 0.749
150 O 2 6.000 2.624 2.624 0.000 0.751
151 Cu 1 11.000 5.687 5.687 0.000 -0.374
152 Cu 1 11.000 5.687 5.687 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.378
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.625 2.625 -0.000 0.749
156 O 2 6.000 2.625 2.625 -0.000 0.750
157 Cu 1 11.000 5.687 5.687 -0.000 -0.373
158 Cu 1 11.000 5.689 5.689 0.000 -0.377
159 Cu 1 11.000 5.687 5.687 0.000 -0.374
160 Cu 1 11.000 5.690 5.690 -0.000 -0.380
161 O 2 6.000 2.625 2.625 -0.000 0.750
162 O 2 6.000 2.626 2.626 0.000 0.748
163 Cu 1 11.000 5.688 5.688 0.000 -0.376
164 Cu 1 11.000 5.687 5.687 -0.000 -0.374
165 Cu 1 11.000 5.685 5.685 0.000 -0.370
166 Cu 1 11.000 5.687 5.687 -0.000 -0.374
167 O 2 6.000 2.625 2.625 0.000 0.750
168 O 2 6.000 2.625 2.625 0.000 0.749
169 Cu 1 11.000 5.688 5.688 0.000 -0.376
170 Cu 1 11.000 5.687 5.687 -0.000 -0.375
171 Cu 1 11.000 5.687 5.687 0.000 -0.375
172 Cu 1 11.000 5.688 5.688 -0.000 -0.376
173 O 2 6.000 2.625 2.625 0.000 0.751
174 O 2 6.000 2.625 2.625 0.000 0.751
175 Cu 1 11.000 5.688 5.688 -0.000 -0.375
176 Cu 1 11.000 5.689 5.689 -0.000 -0.377
177 Cu 1 11.000 5.690 5.690 -0.000 -0.380
178 Cu 1 11.000 5.688 5.688 -0.000 -0.377
179 O 2 6.000 2.625 2.625 -0.000 0.750
180 O 2 6.000 2.623 2.623 -0.000 0.753
181 Cu 1 11.000 5.688 5.688 -0.000 -0.376
182 Cu 1 11.000 5.688 5.688 -0.000 -0.377
183 Cu 1 11.000 5.689 5.689 0.000 -0.377
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.625 2.625 -0.000 0.750
186 O 2 6.000 2.624 2.624 -0.000 0.752
187 Cu 1 11.000 5.688 5.688 -0.000 -0.376
188 Cu 1 11.000 5.686 5.686 -0.000 -0.373
189 Cu 1 11.000 5.686 5.686 0.000 -0.372
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.625 2.625 -0.000 0.750
192 O 2 6.000 2.624 2.624 0.000 0.752
193 Cu 1 11.000 5.687 5.687 0.000 -0.374
194 Cu 1 11.000 5.688 5.688 -0.000 -0.376
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.688 5.688 0.000 -0.376
197 O 2 6.000 2.623 2.623 0.000 0.753
198 O 2 6.000 2.624 2.624 0.000 0.752
199 Cu 1 11.000 5.688 5.688 -0.000 -0.376
200 Cu 1 11.000 5.689 5.689 -0.000 -0.378
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.622 2.622 0.000 0.756
204 O 2 6.000 2.626 2.626 0.000 0.748
205 Cu 1 11.000 5.691 5.691 -0.000 -0.382
206 Cu 1 11.000 5.686 5.686 -0.000 -0.372
207 Cu 1 11.000 5.689 5.689 -0.000 -0.379
208 Cu 1 11.000 5.688 5.688 -0.000 -0.377
209 O 2 6.000 2.625 2.625 0.000 0.751
210 O 2 6.000 2.625 2.625 0.000 0.749
211 Cu 1 11.000 5.689 5.689 -0.000 -0.377
212 Cu 1 11.000 5.683 5.683 0.000 -0.366
213 Cu 1 11.000 5.687 5.687 -0.000 -0.373
214 Cu 1 11.000 5.687 5.687 -0.000 -0.374
215 O 2 6.000 2.625 2.625 0.000 0.751
216 O 2 6.000 2.624 2.624 0.000 0.752
217 Cu 1 11.000 5.687 5.687 0.000 -0.373
218 Cu 1 11.000 5.689 5.689 -0.000 -0.378
219 Cu 1 11.000 5.687 5.687 -0.000 -0.374
220 Cu 1 11.000 5.688 5.688 -0.000 -0.376
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.625 2.625 0.000 0.751
223 Cu 1 11.000 5.688 5.688 -0.000 -0.377
224 Cu 1 11.000 5.688 5.688 0.000 -0.376
225 Cu 1 11.000 5.688 5.688 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.375
227 O 2 6.000 2.625 2.625 -0.000 0.751
228 O 2 6.000 2.625 2.625 0.000 0.749
229 Cu 1 11.000 5.688 5.688 -0.000 -0.376
230 Cu 1 11.000 5.688 5.688 -0.000 -0.375
231 Cu 1 11.000 5.686 5.686 0.000 -0.373
232 Cu 1 11.000 5.688 5.688 -0.000 -0.376
233 O 2 6.000 2.624 2.624 -0.000 0.752
234 O 2 6.000 2.624 2.624 0.000 0.751
235 Cu 1 11.000 5.685 5.685 0.000 -0.369
236 Cu 1 11.000 5.686 5.686 0.000 -0.371
237 Cu 1 11.000 5.686 5.686 0.000 -0.371
238 Cu 1 11.000 5.687 5.687 0.000 -0.374
239 O 2 6.000 2.624 2.624 0.000 0.752
240 O 2 6.000 2.623 2.623 0.000 0.753
241 Cu 1 11.000 5.688 5.688 0.000 -0.375
242 Cu 1 11.000 5.690 5.690 -0.000 -0.379
243 Cu 1 11.000 5.688 5.688 0.000 -0.376
244 Cu 1 11.000 5.689 5.689 -0.000 -0.377
245 O 2 6.000 2.624 2.624 0.000 0.752
246 O 2 6.000 2.625 2.625 0.000 0.749
247 Cu 1 11.000 5.689 5.689 -0.000 -0.377
248 Cu 1 11.000 5.689 5.689 -0.000 -0.377
249 Cu 1 11.000 5.689 5.689 -0.000 -0.379
250 Cu 1 11.000 5.690 5.690 -0.000 -0.380
251 O 2 6.000 2.625 2.625 0.000 0.750
252 O 2 6.000 2.625 2.625 0.000 0.751
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.686 5.686 0.000 -0.372
256 Cu 1 11.000 5.690 5.690 0.000 -0.380
257 O 2 6.000 2.624 2.624 0.000 0.752
258 O 2 6.000 2.626 2.626 -0.000 0.749
259 Cu 1 11.000 5.688 5.688 -0.000 -0.376
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.375
262 Cu 1 11.000 5.688 5.688 -0.000 -0.375
263 O 2 6.000 2.624 2.624 -0.000 0.751
264 O 2 6.000 2.625 2.625 -0.000 0.750
265 Cu 1 11.000 5.689 5.689 -0.000 -0.379
266 Cu 1 11.000 5.688 5.688 0.000 -0.376
267 Cu 1 11.000 5.689 5.689 0.000 -0.379
268 Cu 1 11.000 5.685 5.685 0.000 -0.370
269 O 2 6.000 2.625 2.625 0.000 0.751
270 O 2 6.000 2.624 2.624 0.000 0.752
271 Cu 1 11.000 5.688 5.688 -0.000 -0.376
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.379
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.624 2.624 -0.000 0.752
276 O 2 6.000 2.624 2.624 0.000 0.751
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.688 5.688 0.000 -0.376
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.690 5.690 0.000 -0.379
281 O 2 6.000 2.625 2.625 -0.000 0.751
282 O 2 6.000 2.624 2.624 0.000 0.752
283 Cu 1 11.000 5.688 5.688 -0.000 -0.376
284 Cu 1 11.000 5.686 5.686 -0.000 -0.372
285 Cu 1 11.000 5.688 5.688 -0.000 -0.377
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.623 2.623 0.000 0.753
288 O 2 6.000 2.624 2.624 -0.000 0.751
289 Cu 1 11.000 5.687 5.687 0.000 -0.375
290 Cu 1 11.000 5.685 5.685 0.000 -0.370
291 Cu 1 11.000 5.688 5.688 -0.000 -0.377
292 Cu 1 11.000 5.688 5.688 -0.000 -0.375
293 O 2 6.000 2.624 2.624 0.000 0.751
294 O 2 6.000 2.625 2.625 -0.000 0.751
295 Cu 1 11.000 5.690 5.690 -0.000 -0.379
296 Cu 1 11.000 5.688 5.688 -0.000 -0.377
297 Cu 1 11.000 5.690 5.690 -0.000 -0.380
298 Cu 1 11.000 5.689 5.689 -0.000 -0.379
299 O 2 6.000 2.625 2.625 -0.000 0.751
300 O 2 6.000 2.625 2.625 -0.000 0.749
301 Cu 1 11.000 5.690 5.690 -0.000 -0.380
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.689 5.689 -0.000 -0.379
304 Cu 1 11.000 5.688 5.688 -0.000 -0.377
305 O 2 6.000 2.625 2.625 0.000 0.750
306 O 2 6.000 2.626 2.626 -0.000 0.747
307 Cu 1 11.000 5.688 5.688 -0.000 -0.375
308 Cu 1 11.000 5.689 5.689 -0.000 -0.377
309 Cu 1 11.000 5.690 5.690 -0.000 -0.380
310 Cu 1 11.000 5.688 5.688 -0.000 -0.377
311 O 2 6.000 2.624 2.624 0.000 0.751
312 O 2 6.000 2.625 2.625 -0.000 0.750
313 Cu 1 11.000 5.689 5.689 -0.000 -0.378
314 Cu 1 11.000 5.688 5.688 -0.000 -0.376
315 Cu 1 11.000 5.688 5.688 -0.000 -0.376
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.624 2.624 -0.000 0.752
318 O 2 6.000 2.625 2.625 -0.000 0.751
319 Cu 1 11.000 5.688 5.688 -0.000 -0.375
320 Cu 1 11.000 5.689 5.689 -0.000 -0.378
321 Cu 1 11.000 5.686 5.686 0.000 -0.372
322 Cu 1 11.000 5.687 5.687 -0.000 -0.374
323 O 2 6.000 2.623 2.623 0.000 0.753
324 O 2 6.000 2.624 2.624 -0.000 0.752
325 Cu 1 11.000 5.686 5.686 -0.000 -0.372
326 Cu 1 11.000 5.687 5.687 0.000 -0.374
327 Cu 1 11.000 5.687 5.687 -0.000 -0.373
328 Cu 1 11.000 5.687 5.687 -0.000 -0.374
329 O 2 6.000 2.624 2.624 -0.000 0.752
330 O 2 6.000 2.624 2.624 -0.000 0.753
331 Cu 1 11.000 5.688 5.688 -0.000 -0.376
332 Cu 1 11.000 5.687 5.687 0.000 -0.373
333 Cu 1 11.000 5.689 5.689 -0.000 -0.379
334 Cu 1 11.000 5.688 5.688 -0.000 -0.375
335 O 2 6.000 2.624 2.624 -0.000 0.752
336 O 2 6.000 2.624 2.624 -0.000 0.751
337 Cu 1 11.000 5.688 5.688 0.000 -0.375
338 Cu 1 11.000 5.689 5.689 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.377
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.623 2.623 0.000 0.753
342 O 2 6.000 2.625 2.625 0.000 0.749
343 Cu 1 11.000 5.686 5.686 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.377
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.687 5.687 0.000 -0.374
347 O 2 6.000 2.624 2.624 0.000 0.752
348 O 2 6.000 2.625 2.625 0.000 0.750
349 Cu 1 11.000 5.688 5.688 0.000 -0.376
350 Cu 1 11.000 5.684 5.684 0.000 -0.369
351 Cu 1 11.000 5.686 5.686 -0.000 -0.373
352 Cu 1 11.000 5.688 5.688 0.000 -0.377
353 O 2 6.000 2.626 2.626 -0.000 0.748
354 O 2 6.000 2.624 2.624 0.000 0.752
355 Cu 1 11.000 5.688 5.688 -0.000 -0.376
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.689 5.689 -0.000 -0.379
359 O 2 6.000 2.624 2.624 0.000 0.751
360 O 2 6.000 2.624 2.624 -0.000 0.751
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.378
363 Cu 1 11.000 5.688 5.688 -0.000 -0.376
364 Cu 1 11.000 5.687 5.687 0.000 -0.375
365 O 2 6.000 2.624 2.624 0.000 0.752
366 O 2 6.000 2.626 2.626 -0.000 0.748
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.373
369 Cu 1 11.000 5.687 5.687 -0.000 -0.374
370 Cu 1 11.000 5.686 5.686 0.000 -0.373
371 O 2 6.000 2.626 2.626 0.000 0.748
372 O 2 6.000 2.625 2.625 0.000 0.751
373 Cu 1 11.000 5.688 5.688 0.000 -0.376
374 Cu 1 11.000 5.685 5.685 0.000 -0.371
375 Cu 1 11.000 5.690 5.690 0.000 -0.379
376 Cu 1 11.000 5.689 5.689 0.000 -0.378
377 O 2 6.000 2.625 2.625 0.000 0.750
378 O 2 6.000 2.626 2.626 0.000 0.749
379 Cu 1 11.000 5.687 5.687 0.000 -0.373
380 Cu 1 11.000 5.683 5.683 0.000 -0.366
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.624 2.624 0.000 0.751
384 O 2 6.000 2.624 2.624 0.000 0.752
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.725
4 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.725
34 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.725
44 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.725
75 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.725
93 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.725
94 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.725
122 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.725
219 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.725
236 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.725
237 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.725
271 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.725
319 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.725
345 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.725
4 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.725
34 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.725
44 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.725
75 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.725
93 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.725
94 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.725
122 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.725
219 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.725
236 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.725
237 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.725
271 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.725
319 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.725
345 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.689227938190015
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -14340.6892279382
Internal Pressure [bar] = -4582.1789190481
Used time = 1983.887
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 4828.854
CELL| Vector a [angstrom]: 16.901 0.000 0.000 |a| = 16.901
CELL| Vector b [angstrom]: -0.000 16.905 0.000 |b| = 16.905
CELL| Vector c [angstrom]: 0.003 -0.000 16.901 |c| = 16.901
CELL| Angle (b,c), alpha [degree]: 90.001
CELL| Angle (a,c), beta [degree]: 89.991
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3234E-02 Volume (a.u.^3) 32586.7249
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 10
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1886E-01 Volume (a.u.^3) 32586.7249
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 11
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8731E-01 Volume (a.u.^3) 32586.7249
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 12
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5092 Volume (a.u.^3) 32586.7249
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.0 0.00005802 -14340.6804022051 -1.43E+04
2 OT LS 0.37E-01 5.7 -14340.6654332895
3 OT CG 0.37E-01 13.0 0.00005069 -14340.6774761154 2.93E-03
4 OT LS 0.86E-02 5.6 -14340.6743291043
5 OT CG 0.86E-02 12.9 0.00004931 -14340.6767737810 7.02E-04
6 OT LS 0.20E-02 5.6 -14340.6760652143
7 OT CG 0.20E-02 13.2 0.00004900 -14340.6766119618 1.62E-04
8 OT LS 0.46E-03 5.7 -14340.6764498633
9 OT CG 0.46E-03 13.1 0.00004893 -14340.6765747572 3.72E-05
10 OT LS 0.11E-03 5.6 -14340.6765375383
11 OT CG 0.11E-03 13.0 0.00004892 -14340.6765662050 8.55E-06
12 OT LS 0.24E-04 5.6 -14340.6765576522
13 OT CG 0.24E-04 13.1 0.00004891 -14340.6765642393 1.97E-06
14 OT LS 0.56E-05 5.6 -14340.6765622734
15 OT CG 0.56E-05 13.1 0.00004891 -14340.6765637874 4.52E-07
16 OT LS 0.13E-05 5.7 -14340.6765633356
17 OT CG 0.13E-05 13.2 0.00004891 -14340.6765636835 1.04E-07
18 OT LS 0.29E-06 5.6 -14340.6765635797
19 OT CG 0.29E-06 13.1 0.00004891 -14340.6765636597 2.39E-08
20 OT LS 0.68E-07 5.6 -14340.6765636358
21 OT CG 0.68E-07 13.2 0.00004891 -14340.6765636542 5.49E-09
22 OT LS 0.16E-07 5.6 -14340.6765636487
23 OT CG 0.16E-07 13.0 0.00004891 -14340.6765636529 1.26E-09
24 OT LS 0.36E-08 5.6 -14340.6765636517
25 OT CG 0.36E-08 13.2 0.00004891 -14340.6765636526 2.89E-10
26 OT LS 0.82E-09 5.7 -14340.6765636523
27 OT CG 0.82E-09 13.2 0.00004891 -14340.6765636526 6.73E-11
28 OT LS 0.19E-09 5.6 -14340.6765636525
29 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636525 1.64E-11
30 OT LS 0.46E-10 5.6 -14340.6765636525
31 OT CG 0.46E-10 13.1 0.00004891 -14340.6765636525 3.64E-12
32 OT LS 0.91E-10 5.6 -14340.6765636525
33 OT CG 0.91E-10 13.1 0.00004891 -14340.6765636525 9.09E-12
34 OT LS 0.26E-10 5.6 -14340.6765636525
35 OT CG 0.26E-10 13.1 0.00004891 -14340.6765636525 0.00E+00
36 OT LS 0.53E-10 5.7 -14340.6765636525
37 OT CG 0.53E-10 13.1 0.00004891 -14340.6765636525 3.64E-12
38 OT LS 0.11E-09 5.6 -14340.6765636525
39 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636525 9.09E-12
40 OT LS 0.21E-09 5.6 -14340.6765636525
41 OT CG 0.21E-09 13.1 0.00004891 -14340.6765636525 1.64E-11
42 OT LS 0.47E-10 5.6 -14340.6765636525
43 OT CG 0.47E-10 13.0 0.00004891 -14340.6765636525 3.64E-12
44 OT LS 0.94E-10 5.6 -14340.6765636525
45 OT CG 0.94E-10 13.2 0.00004891 -14340.6765636525 7.28E-12
46 OT LS 0.19E-09 5.7 -14340.6765636525
47 OT CG 0.19E-09 13.1 0.00004891 -14340.6765636525 1.64E-11
48 OT LS 0.45E-10 5.6 -14340.6765636525
49 OT CG 0.45E-10 13.1 0.00004891 -14340.6765636525 3.64E-12
50 OT LS 0.90E-10 5.6 -14340.6765636525
51 OT CG 0.90E-10 13.1 0.00004891 -14340.6765636525 7.28E-12
52 OT LS 0.18E-09 5.6 -14340.6765636525
53 OT CG 0.18E-09 13.1 0.00004891 -14340.6765636524 1.82E-11
54 OT LS 0.47E-10 5.6 -14340.6765636524
55 OT CG 0.47E-10 13.1 0.00004891 -14340.6765636524 1.82E-12
56 OT LS 0.95E-10 5.6 -14340.6765636524
57 OT CG 0.95E-10 13.1 0.00004891 -14340.6765636524 5.46E-12
58 OT LS 0.19E-09 5.6 -14340.6765636524
59 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636524 1.46E-11
60 OT LS 0.42E-10 5.6 -14340.6765636524
61 OT CG 0.42E-10 13.1 0.00004891 -14340.6765636524 3.64E-12
62 OT LS 0.85E-10 5.6 -14340.6765636524
63 OT CG 0.85E-10 13.0 0.00004891 -14340.6765636524 7.28E-12
64 OT LS 0.17E-09 5.6 -14340.6765636524
65 OT CG 0.17E-09 13.1 0.00004891 -14340.6765636524 1.46E-11
66 OT LS 0.42E-10 5.6 -14340.6765636524
67 OT CG 0.42E-10 13.1 0.00004891 -14340.6765636524 5.46E-12
68 OT LS 0.84E-10 5.6 -14340.6765636524
69 OT CG 0.84E-10 13.1 0.00004891 -14340.6765636524 5.46E-12
70 OT LS 0.17E-09 5.6 -14340.6765636524
71 OT CG 0.17E-09 13.0 0.00004891 -14340.6765636524 1.27E-11
72 OT LS 0.39E-10 5.6 -14340.6765636524
73 OT CG 0.39E-10 13.1 0.00004891 -14340.6765636524 1.82E-12
74 OT LS 0.77E-10 5.6 -14340.6765636524
75 OT CG 0.77E-10 13.1 0.00004891 -14340.6765636524 7.28E-12
76 OT LS 0.15E-09 5.9 -14340.6765636524
77 OT CG 0.15E-09 13.1 0.00004891 -14340.6765636524 1.46E-11
78 OT LS 0.38E-10 5.6 -14340.6765636523
79 OT CG 0.38E-10 13.1 0.00004891 -14340.6765636524 0.00E+00
80 OT LS 0.76E-10 5.6 -14340.6765636523
81 OT CG 0.76E-10 13.2 0.00004891 -14340.6765636523 7.28E-12
82 OT LS 0.15E-09 5.6 -14340.6765636523
83 OT CG 0.15E-09 13.0 0.00004891 -14340.6765636523 1.09E-11
84 OT LS 0.33E-10 5.6 -14340.6765636523
85 OT CG 0.33E-10 13.2 0.00004891 -14340.6765636523 3.64E-12
86 OT LS 0.67E-10 5.7 -14340.6765636523
87 OT CG 0.67E-10 13.1 0.00004891 -14340.6765636523 5.46E-12
88 OT LS 0.13E-09 5.6 -14340.6765636523
89 OT CG 0.13E-09 13.1 0.00004891 -14340.6765636523 1.27E-11
90 OT LS 0.28E-10 5.6 -14340.6765636523
91 OT CG 0.28E-10 13.0 0.00004891 -14340.6765636523 1.82E-12
92 OT LS 0.57E-10 5.6 -14340.6765636523
93 OT CG 0.57E-10 13.1 0.00004891 -14340.6765636523 5.46E-12
94 OT LS 0.11E-09 5.6 -14340.6765636523
95 OT CG 0.11E-09 13.3 0.00004891 -14340.6765636523 1.09E-11
96 OT LS 0.31E-10 5.7 -14340.6765636523
97 OT CG 0.31E-10 13.1 0.00004891 -14340.6765636523 -1.82E-12
98 OT LS 0.61E-10 5.6 -14340.6765636523
99 OT CG 0.61E-10 13.0 0.00004891 -14340.6765636523 7.28E-12
100 OT LS 0.36E-10 5.6 -14340.6765636523
101 OT CG 0.36E-10 13.1 0.00004891 -14340.6765636523 0.00E+00
102 OT LS 0.71E-10 5.6 -14340.6765636523
103 OT CG 0.71E-10 13.0 0.00004891 -14340.6765636523 1.09E-11
104 OT LS 0.14E-09 5.6 -14340.6765636523
105 OT CG 0.14E-09 13.3 0.00004891 -14340.6765636523 9.09E-12
106 OT LS 0.30E-10 5.6 -14340.6765636523
107 OT CG 0.30E-10 13.2 0.00004891 -14340.6765636523 1.82E-12
108 OT LS 0.59E-10 5.6 -14340.6765636523
109 OT CG 0.59E-10 13.1 0.00004891 -14340.6765636523 5.46E-12
110 OT LS 0.12E-09 5.5 -14340.6765636523
111 OT CG 0.12E-09 13.0 0.00004891 -14340.6765636523 1.09E-11
112 OT LS 0.27E-10 5.6 -14340.6765636522
113 OT CG 0.27E-10 13.1 0.00004891 -14340.6765636523 0.00E+00
114 OT LS 0.54E-10 5.6 -14340.6765636522
115 OT CG 0.54E-10 13.4 0.00004891 -14340.6765636522 3.64E-12
116 OT LS 0.11E-09 5.6 -14340.6765636522
117 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636522 1.09E-11
118 OT LS 0.28E-10 5.6 -14340.6765636522
119 OT CG 0.28E-10 13.0 0.00004891 -14340.6765636522 1.82E-12
120 OT LS 0.55E-10 5.6 -14340.6765636522
121 OT CG 0.55E-10 13.1 0.00004891 -14340.6765636522 1.82E-12
122 OT LS 0.11E-09 5.6 -14340.6765636522
123 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636522 1.27E-11
124 OT LS 0.22E-09 5.6 -14340.6765636522
125 OT CG 0.22E-09 13.3 0.00004891 -14340.6765636522 1.64E-11
126 OT LS 0.48E-10 5.6 -14340.6765636522
127 OT CG 0.48E-10 13.1 0.00004891 -14340.6765636522 5.46E-12
128 OT LS 0.97E-10 5.6 -14340.6765636522
129 OT CG 0.97E-10 13.1 0.00004891 -14340.6765636522 3.64E-12
130 OT LS 0.19E-09 5.6 -14340.6765636522
131 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636522 1.82E-11
132 OT LS 0.48E-10 5.6 -14340.6765636522
133 OT CG 0.48E-10 13.1 0.00004891 -14340.6765636522 3.64E-12
134 OT LS 0.95E-10 5.6 -14340.6765636522
135 OT CG 0.95E-10 13.3 0.00004891 -14340.6765636522 5.46E-12
136 OT LS 0.19E-09 5.5 -14340.6765636522
137 OT CG 0.19E-09 13.1 0.00004891 -14340.6765636522 1.64E-11
138 OT LS 0.41E-10 5.6 -14340.6765636521
139 OT CG 0.41E-10 13.0 0.00004891 -14340.6765636521 5.46E-12
140 OT LS 0.81E-10 5.6 -14340.6765636521
141 OT CG 0.81E-10 13.1 0.00004891 -14340.6765636521 7.28E-12
142 OT LS 0.16E-09 5.6 -14340.6765636521
143 OT CG 0.16E-09 13.1 0.00004891 -14340.6765636521 1.09E-11
144 OT LS 0.39E-10 5.7 -14340.6765636521
145 OT CG 0.39E-10 13.2 0.00004891 -14340.6765636521 3.64E-12
146 OT LS 0.77E-10 5.6 -14340.6765636521
147 OT CG 0.77E-10 13.1 0.00004891 -14340.6765636521 5.46E-12
148 OT LS 0.15E-09 5.6 -14340.6765636521
149 OT CG 0.15E-09 13.0 0.00004891 -14340.6765636521 1.46E-11
150 OT LS 0.35E-10 5.6 -14340.6765636521
151 OT CG 0.35E-10 14.3 0.00004891 -14340.6765636521 3.64E-12
152 OT LS 0.69E-10 5.6 -14340.6765636521
153 OT CG 0.69E-10 13.1 0.00004891 -14340.6765636521 5.46E-12
154 OT LS 0.14E-09 5.7 -14340.6765636521
155 OT CG 0.14E-09 13.1 0.00004891 -14340.6765636521 9.09E-12
156 OT LS 0.31E-10 5.6 -14340.6765636521
157 OT CG 0.31E-10 13.0 0.00004891 -14340.6765636521 1.82E-12
158 OT LS 0.61E-10 5.6 -14340.6765636521
159 OT CG 0.61E-10 13.1 0.00004891 -14340.6765636521 7.28E-12
160 OT LS 0.12E-09 5.5 -14340.6765636521
161 OT CG 0.12E-09 13.1 0.00004891 -14340.6765636521 9.09E-12
162 OT LS 0.28E-10 5.6 -14340.6765636521
163 OT CG 0.28E-10 13.1 0.00004891 -14340.6765636521 3.64E-12
164 OT LS 0.11E-09 5.6 -14340.6765636521
165 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636521 9.09E-12
166 OT LS 0.27E-10 5.6 -14340.6765636520
167 OT CG 0.27E-10 13.0 0.00004891 -14340.6765636521 1.82E-12
168 OT LS 0.55E-10 5.6 -14340.6765636521
169 OT CG 0.55E-10 13.0 0.00004891 -14340.6765636521 1.82E-12
170 OT LS 0.11E-09 5.5 -14340.6765636520
171 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636520 1.09E-11
172 OT LS 0.29E-10 5.6 -14340.6765636520
173 OT CG 0.29E-10 13.2 0.00004891 -14340.6765636520 3.64E-12
174 OT LS 0.57E-10 5.6 -14340.6765636520
175 OT CG 0.57E-10 13.0 0.00004891 -14340.6765636520 1.82E-12
176 OT LS 0.11E-09 5.6 -14340.6765636520
177 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636520 1.09E-11
178 OT LS 0.23E-09 5.6 -14340.6765636520
179 OT CG 0.23E-09 13.1 0.00004891 -14340.6765636520 2.00E-11
180 OT LS 0.55E-10 5.6 -14340.6765636520
181 OT CG 0.55E-10 13.1 0.00004891 -14340.6765636520 3.64E-12
182 OT LS 0.11E-09 5.6 -14340.6765636520
183 OT CG 0.11E-09 13.2 0.00004891 -14340.6765636520 9.09E-12
184 OT LS 0.22E-09 5.6 -14340.6765636520
185 OT CG 0.22E-09 13.2 0.00004891 -14340.6765636520 1.64E-11
186 OT LS 0.49E-10 5.6 -14340.6765636520
187 OT CG 0.49E-10 13.1 0.00004891 -14340.6765636520 5.46E-12
188 OT LS 0.97E-10 7.5 -14340.6765636520
189 OT CG 0.97E-10 13.0 0.00004891 -14340.6765636520 7.28E-12
190 OT LS 0.19E-09 5.6 -14340.6765636520
191 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636519 1.46E-11
192 OT LS 0.45E-10 5.6 -14340.6765636519
193 OT CG 0.45E-10 13.7 0.00004891 -14340.6765636519 3.64E-12
194 OT LS 0.90E-10 5.6 -14340.6765636519
195 OT CG 0.90E-10 13.1 0.00004891 -14340.6765636519 7.28E-12
196 OT LS 0.18E-09 5.6 -14340.6765636519
197 OT CG 0.18E-09 13.0 0.00004891 -14340.6765636519 1.27E-11
198 OT LS 0.38E-10 5.6 -14340.6765636519
199 OT CG 0.38E-10 13.0 0.00004891 -14340.6765636519 5.46E-12
200 OT LS 0.76E-10 5.6 -14340.6765636519
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995133874 0.0004866126
Core density on regular grids: 3583.9999687464 -0.0000312536
Total charge density on r-space grids: 0.0004553590
Total charge density g-space grids: 0.0004553590
Overlap energy of the core charge distribution: 0.00003076457887
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7153.94268511824521
Hartree energy: 2737.08023619629876
Exchange-correlation energy: -2446.05729627863639
Dispersion energy: -3.52619429039893
DFT+U energy: 20.34842432277907
Total energy: -14340.67656365191397
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000151076
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.376683 5.376683 0.246635 0.000000
2 Cu 1 5.385567 5.385567 0.228865 -0.000000
3 Cu 1 5.383981 5.383981 0.232038 -0.000000
4 Cu 1 5.384797 5.384797 0.230406 -0.000000
5 O 2 3.231329 3.231329 -0.462657 0.000000
6 O 2 3.234103 3.234103 -0.468205 0.000000
7 Cu 1 5.382850 5.382850 0.234300 -0.000000
8 Cu 1 5.385479 5.385479 0.229042 -0.000000
9 Cu 1 5.383175 5.383175 0.233649 -0.000000
10 Cu 1 5.379055 5.379055 0.241890 -0.000000
11 O 2 3.233679 3.233679 -0.467357 0.000000
12 O 2 3.234837 3.234837 -0.469674 0.000000
13 Cu 1 5.382332 5.382332 0.235337 -0.000000
14 Cu 1 5.388220 5.388220 0.223559 -0.000000
15 Cu 1 5.384118 5.384118 0.231765 -0.000000
16 Cu 1 5.381248 5.381248 0.237504 -0.000000
17 O 2 3.234080 3.234080 -0.468161 0.000000
18 O 2 3.234449 3.234449 -0.468897 0.000000
19 Cu 1 5.381331 5.381331 0.237337 -0.000000
20 Cu 1 5.387990 5.387990 0.224020 -0.000000
21 Cu 1 5.379442 5.379442 0.241116 -0.000000
22 Cu 1 5.381163 5.381163 0.237674 -0.000000
23 O 2 3.232850 3.232850 -0.465699 0.000000
24 O 2 3.233670 3.233670 -0.467339 0.000000
25 Cu 1 5.386368 5.386368 0.227265 -0.000000
26 Cu 1 5.385978 5.385979 0.228043 -0.000000
27 Cu 1 5.384184 5.384184 0.231632 -0.000000
28 Cu 1 5.381092 5.381092 0.237816 0.000000
29 O 2 3.233653 3.233653 -0.467306 0.000000
30 O 2 3.231230 3.231230 -0.462459 0.000000
31 Cu 1 5.389338 5.389338 0.221324 -0.000000
32 Cu 1 5.383174 5.383174 0.233652 -0.000000
33 Cu 1 5.380563 5.380563 0.238874 -0.000000
34 Cu 1 5.383786 5.383786 0.232428 -0.000000
35 O 2 3.232299 3.232299 -0.464598 0.000000
36 O 2 3.231469 3.231469 -0.462939 0.000000
37 Cu 1 5.387990 5.387990 0.224020 0.000000
38 Cu 1 5.387325 5.387325 0.225349 -0.000000
39 Cu 1 5.377164 5.377164 0.245672 -0.000000
40 Cu 1 5.383889 5.383889 0.232222 -0.000000
41 O 2 3.231144 3.231144 -0.462288 0.000000
42 O 2 3.232396 3.232396 -0.464791 0.000000
43 Cu 1 5.387164 5.387164 0.225673 0.000000
44 Cu 1 5.387692 5.387692 0.224616 -0.000000
45 Cu 1 5.379829 5.379829 0.240343 -0.000000
46 Cu 1 5.383959 5.383959 0.232082 -0.000000
47 O 2 3.230980 3.230980 -0.461961 0.000000
48 O 2 3.232701 3.232701 -0.465402 0.000000
49 Cu 1 5.389202 5.389202 0.221596 -0.000000
50 Cu 1 5.383971 5.383971 0.232058 -0.000000
51 Cu 1 5.378796 5.378796 0.242408 -0.000000
52 Cu 1 5.384123 5.384123 0.231753 -0.000000
53 O 2 3.231397 3.231397 -0.462793 0.000000
54 O 2 3.235318 3.235318 -0.470635 0.000000
55 Cu 1 5.385289 5.385290 0.229421 -0.000000
56 Cu 1 5.383119 5.383119 0.233763 -0.000000
57 Cu 1 5.379654 5.379654 0.240693 -0.000000
58 Cu 1 5.387816 5.387816 0.224369 -0.000000
59 O 2 3.231781 3.231781 -0.463562 0.000000
60 O 2 3.234717 3.234717 -0.469434 0.000000
61 Cu 1 5.385544 5.385544 0.228912 -0.000000
62 Cu 1 5.385743 5.385743 0.228515 -0.000000
63 Cu 1 5.379491 5.379491 0.241018 -0.000000
64 Cu 1 5.383156 5.383156 0.233688 -0.000000
65 O 2 3.233810 3.233810 -0.467621 0.000000
66 O 2 3.234366 3.234366 -0.468732 0.000000
67 Cu 1 5.389147 5.389147 0.221707 -0.000000
68 Cu 1 5.388332 5.388332 0.223335 -0.000000
69 Cu 1 5.375143 5.375143 0.249715 -0.000000
70 Cu 1 5.387130 5.387130 0.225739 -0.000000
71 O 2 3.229121 3.229121 -0.458242 0.000000
72 O 2 3.230167 3.230167 -0.460334 0.000000
73 Cu 1 5.384847 5.384847 0.230305 0.000000
74 Cu 1 5.384807 5.384807 0.230387 0.000000
75 Cu 1 5.383600 5.383600 0.232800 -0.000000
76 Cu 1 5.384385 5.384385 0.231231 -0.000000
77 O 2 3.232385 3.232385 -0.464769 0.000000
78 O 2 3.233596 3.233596 -0.467192 0.000000
79 Cu 1 5.379707 5.379707 0.240587 0.000000
80 Cu 1 5.384021 5.384021 0.231958 -0.000000
81 Cu 1 5.386017 5.386017 0.227966 -0.000000
82 Cu 1 5.382690 5.382690 0.234620 -0.000000
83 O 2 3.234138 3.234138 -0.468277 0.000000
84 O 2 3.235748 3.235748 -0.471495 0.000000
85 Cu 1 5.381302 5.381302 0.237395 -0.000000
86 Cu 1 5.386114 5.386114 0.227772 -0.000000
87 Cu 1 5.380782 5.380782 0.238437 -0.000000
88 Cu 1 5.382153 5.382153 0.235695 -0.000000
89 O 2 3.235224 3.235224 -0.470448 0.000000
90 O 2 3.233918 3.233917 -0.467835 0.000000
91 Cu 1 5.379583 5.379583 0.240835 -0.000000
92 Cu 1 5.386245 5.386245 0.227510 -0.000000
93 Cu 1 5.383538 5.383538 0.232925 -0.000000
94 Cu 1 5.383381 5.383381 0.233238 0.000000
95 O 2 3.234797 3.234797 -0.469594 0.000000
96 O 2 3.230488 3.230487 -0.460975 0.000000
97 Cu 1 5.379638 5.379638 0.240725 0.000000
98 Cu 1 5.385987 5.385987 0.228026 0.000000
99 Cu 1 5.385233 5.385233 0.229534 -0.000000
100 Cu 1 5.384240 5.384240 0.231520 -0.000000
101 O 2 3.232787 3.232787 -0.465575 0.000000
102 O 2 3.231664 3.231664 -0.463328 0.000000
103 Cu 1 5.385751 5.385751 0.228499 -0.000000
104 Cu 1 5.386241 5.386241 0.227518 -0.000000
105 Cu 1 5.383652 5.383652 0.232697 -0.000000
106 Cu 1 5.383859 5.383859 0.232283 -0.000000
107 O 2 3.233378 3.233378 -0.466756 -0.000000
108 O 2 3.231806 3.231806 -0.463611 0.000000
109 Cu 1 5.383415 5.383415 0.233171 0.000000
110 Cu 1 5.382257 5.382257 0.235485 0.000000
111 Cu 1 5.381862 5.381862 0.236277 -0.000000
112 Cu 1 5.383721 5.383721 0.232557 -0.000000
113 O 2 3.234028 3.234028 -0.468056 0.000000
114 O 2 3.232586 3.232586 -0.465173 0.000000
115 Cu 1 5.379970 5.379970 0.240060 -0.000000
116 Cu 1 5.384084 5.384083 0.231833 0.000000
117 Cu 1 5.382731 5.382732 0.234537 -0.000000
118 Cu 1 5.384235 5.384235 0.231530 -0.000000
119 O 2 3.234266 3.234266 -0.468532 0.000000
120 O 2 3.233790 3.233790 -0.467580 0.000000
121 Cu 1 5.387238 5.387238 0.225524 0.000000
122 Cu 1 5.383099 5.383099 0.233802 -0.000000
123 Cu 1 5.382760 5.382760 0.234479 -0.000000
124 Cu 1 5.382733 5.382733 0.234535 0.000000
125 O 2 3.232996 3.232996 -0.465992 -0.000000
126 O 2 3.230254 3.230254 -0.460508 0.000000
127 Cu 1 5.384540 5.384540 0.230921 0.000000
128 Cu 1 5.382786 5.382786 0.234428 -0.000000
129 Cu 1 5.384433 5.384433 0.231133 -0.000000
130 Cu 1 5.384876 5.384876 0.230247 0.000000
131 O 2 3.232747 3.232747 -0.465493 0.000000
132 O 2 3.233384 3.233384 -0.466767 0.000000
133 Cu 1 5.385094 5.385094 0.229812 -0.000000
134 Cu 1 5.381258 5.381258 0.237484 -0.000000
135 Cu 1 5.387048 5.387048 0.225904 -0.000000
136 Cu 1 5.382033 5.382033 0.235933 0.000000
137 O 2 3.235288 3.235288 -0.470576 0.000000
138 O 2 3.233999 3.233999 -0.467997 0.000000
139 Cu 1 5.383407 5.383407 0.233185 -0.000000
140 Cu 1 5.385047 5.385047 0.229906 0.000000
141 Cu 1 5.382724 5.382724 0.234552 -0.000000
142 Cu 1 5.386077 5.386077 0.227846 0.000000
143 O 2 3.234563 3.234562 -0.469125 0.000000
144 O 2 3.230662 3.230662 -0.461324 0.000000
145 Cu 1 5.384988 5.384988 0.230024 0.000000
146 Cu 1 5.382161 5.382161 0.235678 0.000000
147 Cu 1 5.382353 5.382353 0.235295 -0.000000
148 Cu 1 5.383038 5.383038 0.233923 0.000000
149 O 2 3.233772 3.233772 -0.467544 0.000000
150 O 2 3.233285 3.233285 -0.466569 0.000000
151 Cu 1 5.381910 5.381910 0.236180 0.000000
152 Cu 1 5.378147 5.378147 0.243706 -0.000000
153 Cu 1 5.386114 5.386114 0.227771 0.000000
154 Cu 1 5.386962 5.386962 0.226076 -0.000000
155 O 2 3.235422 3.235422 -0.470844 0.000000
156 O 2 3.233657 3.233657 -0.467314 0.000000
157 Cu 1 5.382422 5.382422 0.235156 -0.000000
158 Cu 1 5.382258 5.382258 0.235483 0.000000
159 Cu 1 5.380233 5.380233 0.239534 -0.000000
160 Cu 1 5.382916 5.382916 0.234167 0.000000
161 O 2 3.235914 3.235914 -0.471828 -0.000000
162 O 2 3.235898 3.235898 -0.471796 0.000000
163 Cu 1 5.388374 5.388374 0.223252 0.000000
164 Cu 1 5.383424 5.383424 0.233151 0.000000
165 Cu 1 5.379443 5.379443 0.241113 -0.000000
166 Cu 1 5.383284 5.383284 0.233433 0.000000
167 O 2 3.234030 3.234030 -0.468060 0.000000
168 O 2 3.233304 3.233304 -0.466607 0.000000
169 Cu 1 5.381890 5.381890 0.236219 0.000000
170 Cu 1 5.387240 5.387240 0.225520 0.000000
171 Cu 1 5.379179 5.379179 0.241643 -0.000000
172 Cu 1 5.384343 5.384343 0.231314 -0.000000
173 O 2 3.233569 3.233569 -0.467137 0.000000
174 O 2 3.232703 3.232703 -0.465407 0.000000
175 Cu 1 5.380397 5.380397 0.239206 -0.000000
176 Cu 1 5.387107 5.387107 0.225787 -0.000000
177 Cu 1 5.387189 5.387189 0.225621 -0.000000
178 Cu 1 5.389439 5.389439 0.221122 0.000000
179 O 2 3.234793 3.234793 -0.469586 0.000000
180 O 2 3.230170 3.230170 -0.460340 0.000000
181 Cu 1 5.384757 5.384757 0.230487 0.000000
182 Cu 1 5.385857 5.385857 0.228286 0.000000
183 Cu 1 5.385437 5.385437 0.229126 -0.000000
184 Cu 1 5.382150 5.382150 0.235700 -0.000000
185 O 2 3.234498 3.234498 -0.468996 0.000000
186 O 2 3.233004 3.233004 -0.466009 -0.000000
187 Cu 1 5.383197 5.383197 0.233605 -0.000000
188 Cu 1 5.387450 5.387450 0.225101 0.000000
189 Cu 1 5.378835 5.378835 0.242331 -0.000000
190 Cu 1 5.383901 5.383901 0.232197 -0.000000
191 O 2 3.234504 3.234504 -0.469007 0.000000
192 O 2 3.232197 3.232197 -0.464395 0.000000
193 Cu 1 5.384503 5.384503 0.230994 -0.000000
194 Cu 1 5.385743 5.385743 0.228513 -0.000000
195 Cu 1 5.383686 5.383686 0.232628 0.000000
196 Cu 1 5.385578 5.385578 0.228844 -0.000000
197 O 2 3.230040 3.230040 -0.460081 0.000000
198 O 2 3.231504 3.231504 -0.463008 0.000000
199 Cu 1 5.381497 5.381497 0.237006 0.000000
200 Cu 1 5.390488 5.390488 0.219025 -0.000000
201 Cu 1 5.382328 5.382328 0.235343 -0.000000
202 Cu 1 5.380737 5.380737 0.238525 -0.000000
203 O 2 3.227779 3.227779 -0.455558 0.000000
204 O 2 3.233995 3.233995 -0.467990 0.000000
205 Cu 1 5.387254 5.387254 0.225492 -0.000000
206 Cu 1 5.386110 5.386110 0.227781 -0.000000
207 Cu 1 5.385354 5.385355 0.229291 -0.000000
208 Cu 1 5.383262 5.383262 0.233476 -0.000000
209 O 2 3.229743 3.229743 -0.459486 0.000000
210 O 2 3.232952 3.232952 -0.465904 0.000000
211 Cu 1 5.384845 5.384846 0.230309 -0.000000
212 Cu 1 5.385511 5.385511 0.228979 0.000000
213 Cu 1 5.381167 5.381167 0.237667 -0.000000
214 Cu 1 5.382792 5.382792 0.234417 -0.000000
215 O 2 3.231878 3.231877 -0.463755 0.000000
216 O 2 3.231182 3.231182 -0.462365 0.000000
217 Cu 1 5.383189 5.383189 0.233622 -0.000000
218 Cu 1 5.385263 5.385263 0.229473 -0.000000
219 Cu 1 5.384412 5.384412 0.231176 -0.000000
220 Cu 1 5.384957 5.384957 0.230085 0.000000
221 O 2 3.229908 3.229907 -0.459815 0.000000
222 O 2 3.233874 3.233874 -0.467749 0.000000
223 Cu 1 5.384663 5.384663 0.230675 0.000000
224 Cu 1 5.382078 5.382078 0.235845 -0.000000
225 Cu 1 5.383297 5.383297 0.233406 -0.000000
226 Cu 1 5.381483 5.381483 0.237035 -0.000000
227 O 2 3.233687 3.233687 -0.467373 0.000000
228 O 2 3.234824 3.234824 -0.469648 0.000000
229 Cu 1 5.379868 5.379868 0.240265 0.000000
230 Cu 1 5.386876 5.386876 0.226249 0.000000
231 Cu 1 5.380349 5.380349 0.239302 -0.000000
232 Cu 1 5.383492 5.383492 0.233015 -0.000000
233 O 2 3.231181 3.231181 -0.462361 0.000000
234 O 2 3.233653 3.233652 -0.467305 0.000000
235 Cu 1 5.378928 5.378928 0.242145 0.000000
236 Cu 1 5.383747 5.383747 0.232507 0.000000
237 Cu 1 5.382424 5.382424 0.235153 -0.000000
238 Cu 1 5.384589 5.384589 0.230823 0.000000
239 O 2 3.231026 3.231026 -0.462052 0.000000
240 O 2 3.231807 3.231807 -0.463613 0.000000
241 Cu 1 5.381782 5.381782 0.236436 -0.000000
242 Cu 1 5.381454 5.381454 0.237093 0.000000
243 Cu 1 5.384077 5.384077 0.231846 -0.000000
244 Cu 1 5.384618 5.384618 0.230765 0.000000
245 O 2 3.230075 3.230075 -0.460150 0.000000
246 O 2 3.235546 3.235546 -0.471091 0.000000
247 Cu 1 5.381706 5.381706 0.236587 -0.000000
248 Cu 1 5.383006 5.383006 0.233989 -0.000000
249 Cu 1 5.381301 5.381301 0.237397 -0.000000
250 Cu 1 5.384541 5.384541 0.230918 -0.000000
251 O 2 3.233804 3.233804 -0.467609 0.000000
252 O 2 3.232590 3.232590 -0.465180 0.000000
253 Cu 1 5.383916 5.383916 0.232169 0.000000
254 Cu 1 5.382810 5.382810 0.234381 -0.000000
255 Cu 1 5.376577 5.376577 0.246845 -0.000000
256 Cu 1 5.385406 5.385406 0.229188 0.000000
257 O 2 3.233082 3.233082 -0.466164 0.000000
258 O 2 3.234257 3.234257 -0.468514 0.000000
259 Cu 1 5.385097 5.385097 0.229806 -0.000000
260 Cu 1 5.383955 5.383955 0.232090 0.000000
261 Cu 1 5.379733 5.379733 0.240533 -0.000000
262 Cu 1 5.381697 5.381697 0.236605 -0.000000
263 O 2 3.232952 3.232952 -0.465904 0.000000
264 O 2 3.234444 3.234444 -0.468889 0.000000
265 Cu 1 5.385152 5.385152 0.229696 -0.000000
266 Cu 1 5.390108 5.390108 0.219784 -0.000000
267 Cu 1 5.386231 5.386231 0.227537 -0.000000
268 Cu 1 5.377353 5.377353 0.245295 -0.000000
269 O 2 3.231829 3.231829 -0.463659 0.000000
270 O 2 3.230306 3.230306 -0.460612 0.000000
271 Cu 1 5.385738 5.385738 0.228523 -0.000000
272 Cu 1 5.394024 5.394024 0.211953 -0.000000
273 Cu 1 5.385414 5.385414 0.229172 -0.000000
274 Cu 1 5.384922 5.384922 0.230157 -0.000000
275 O 2 3.230970 3.230970 -0.461941 0.000000
276 O 2 3.229103 3.229103 -0.458206 0.000000
277 Cu 1 5.386597 5.386597 0.226805 -0.000000
278 Cu 1 5.383371 5.383371 0.233258 0.000000
279 Cu 1 5.385522 5.385522 0.228957 -0.000000
280 Cu 1 5.381169 5.381169 0.237661 -0.000000
281 O 2 3.231259 3.231259 -0.462518 0.000000
282 O 2 3.230506 3.230505 -0.461011 0.000000
283 Cu 1 5.383177 5.383177 0.233645 -0.000000
284 Cu 1 5.390137 5.390137 0.219727 0.000000
285 Cu 1 5.385044 5.385044 0.229912 -0.000000
286 Cu 1 5.380865 5.380865 0.238270 -0.000000
287 O 2 3.232289 3.232289 -0.464579 0.000000
288 O 2 3.230997 3.230997 -0.461994 0.000000
289 Cu 1 5.379152 5.379152 0.241695 0.000000
290 Cu 1 5.380446 5.380446 0.239108 -0.000000
291 Cu 1 5.387211 5.387211 0.225578 -0.000000
292 Cu 1 5.382859 5.382859 0.234282 -0.000000
293 O 2 3.231019 3.231019 -0.462039 0.000000
294 O 2 3.233733 3.233733 -0.467465 0.000000
295 Cu 1 5.383106 5.383106 0.233788 -0.000000
296 Cu 1 5.383792 5.383792 0.232415 0.000000
297 Cu 1 5.386063 5.386063 0.227874 -0.000000
298 Cu 1 5.384436 5.384436 0.231128 -0.000000
299 O 2 3.233447 3.233447 -0.466894 0.000000
300 O 2 3.234567 3.234567 -0.469134 -0.000000
301 Cu 1 5.384161 5.384161 0.231678 -0.000000
302 Cu 1 5.383923 5.383923 0.232154 0.000000
303 Cu 1 5.382236 5.382236 0.235528 -0.000000
304 Cu 1 5.380740 5.380740 0.238519 -0.000000
305 O 2 3.232147 3.232147 -0.464294 0.000000
306 O 2 3.235410 3.235410 -0.470821 0.000000
307 Cu 1 5.379800 5.379801 0.240399 -0.000000
308 Cu 1 5.384009 5.384009 0.231981 -0.000000
309 Cu 1 5.386534 5.386534 0.226931 -0.000000
310 Cu 1 5.384545 5.384545 0.230910 -0.000000
311 O 2 3.232172 3.232171 -0.464343 0.000000
312 O 2 3.234672 3.234672 -0.469344 -0.000000
313 Cu 1 5.387925 5.387925 0.224150 0.000000
314 Cu 1 5.383137 5.383137 0.233727 0.000000
315 Cu 1 5.383302 5.383302 0.233396 -0.000000
316 Cu 1 5.387947 5.387947 0.224106 -0.000000
317 O 2 3.233794 3.233794 -0.467589 0.000000
318 O 2 3.231974 3.231974 -0.463949 0.000000
319 Cu 1 5.386023 5.386023 0.227955 -0.000000
320 Cu 1 5.384870 5.384870 0.230260 -0.000000
321 Cu 1 5.380217 5.380217 0.239566 -0.000000
322 Cu 1 5.381978 5.381979 0.236043 -0.000000
323 O 2 3.233012 3.233012 -0.466025 0.000000
324 O 2 3.231774 3.231774 -0.463548 0.000000
325 Cu 1 5.383300 5.383300 0.233399 -0.000000
326 Cu 1 5.385078 5.385078 0.229844 -0.000000
327 Cu 1 5.380305 5.380305 0.239390 -0.000000
328 Cu 1 5.384621 5.384621 0.230758 -0.000000
329 O 2 3.233556 3.233556 -0.467113 0.000000
330 O 2 3.231451 3.231451 -0.462902 0.000000
331 Cu 1 5.385616 5.385616 0.228767 0.000000
332 Cu 1 5.385734 5.385734 0.228532 -0.000000
333 Cu 1 5.385691 5.385691 0.228618 -0.000000
334 Cu 1 5.382092 5.382092 0.235816 -0.000000
335 O 2 3.231604 3.231604 -0.463208 -0.000000
336 O 2 3.231956 3.231956 -0.463913 0.000000
337 Cu 1 5.384175 5.384175 0.231651 0.000000
338 Cu 1 5.381040 5.381040 0.237920 0.000000
339 Cu 1 5.379655 5.379655 0.240690 -0.000000
340 Cu 1 5.382696 5.382696 0.234609 -0.000000
341 O 2 3.232675 3.232675 -0.465350 0.000000
342 O 2 3.233531 3.233531 -0.467061 0.000000
343 Cu 1 5.383393 5.383393 0.233214 0.000000
344 Cu 1 5.382541 5.382541 0.234917 0.000000
345 Cu 1 5.381844 5.381844 0.236311 -0.000000
346 Cu 1 5.381635 5.381635 0.236731 0.000000
347 O 2 3.233337 3.233337 -0.466675 0.000000
348 O 2 3.234401 3.234401 -0.468802 0.000000
349 Cu 1 5.382822 5.382822 0.234356 0.000000
350 Cu 1 5.379749 5.379749 0.240503 0.000000
351 Cu 1 5.382625 5.382625 0.234751 -0.000000
352 Cu 1 5.381695 5.381695 0.236609 0.000000
353 O 2 3.236320 3.236320 -0.472641 -0.000000
354 O 2 3.232690 3.232690 -0.465380 0.000000
355 Cu 1 5.385725 5.385725 0.228550 -0.000000
356 Cu 1 5.382135 5.382135 0.235730 -0.000000
357 Cu 1 5.377405 5.377405 0.245191 0.000000
358 Cu 1 5.384580 5.384580 0.230840 -0.000000
359 O 2 3.233449 3.233449 -0.466898 0.000000
360 O 2 3.234188 3.234188 -0.468376 0.000000
361 Cu 1 5.382678 5.382678 0.234644 -0.000000
362 Cu 1 5.386559 5.386559 0.226881 -0.000000
363 Cu 1 5.384743 5.384743 0.230514 -0.000000
364 Cu 1 5.381518 5.381518 0.236964 0.000000
365 O 2 3.232983 3.232983 -0.465965 0.000000
366 O 2 3.232280 3.232280 -0.464561 0.000000
367 Cu 1 5.380344 5.380344 0.239312 0.000000
368 Cu 1 5.382333 5.382333 0.235335 0.000000
369 Cu 1 5.381574 5.381574 0.236852 0.000000
370 Cu 1 5.379073 5.379073 0.241854 -0.000000
371 O 2 3.235280 3.235280 -0.470561 0.000000
372 O 2 3.234612 3.234612 -0.469225 0.000000
373 Cu 1 5.378015 5.378015 0.243970 -0.000000
374 Cu 1 5.385409 5.385409 0.229183 0.000000
375 Cu 1 5.383250 5.383250 0.233499 0.000000
376 Cu 1 5.379507 5.379507 0.240986 -0.000000
377 O 2 3.233480 3.233480 -0.466960 0.000000
378 O 2 3.234282 3.234281 -0.468563 0.000000
379 Cu 1 5.381207 5.381207 0.237586 -0.000000
380 Cu 1 5.383953 5.383953 0.232095 0.000000
381 Cu 1 5.382845 5.382845 0.234310 -0.000000
382 Cu 1 5.379068 5.379068 0.241863 -0.000000
383 O 2 3.233380 3.233380 -0.466760 0.000000
384 O 2 3.231237 3.231237 -0.462473 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.686 5.686 0.000 -0.373
2 Cu 1 11.000 5.689 5.689 -0.000 -0.377
3 Cu 1 11.000 5.688 5.688 -0.000 -0.376
4 Cu 1 11.000 5.688 5.688 -0.000 -0.375
5 O 2 6.000 2.624 2.624 0.000 0.753
6 O 2 6.000 2.624 2.624 0.000 0.752
7 Cu 1 11.000 5.689 5.689 -0.000 -0.377
8 Cu 1 11.000 5.688 5.688 -0.000 -0.376
9 Cu 1 11.000 5.688 5.688 -0.000 -0.377
10 Cu 1 11.000 5.687 5.687 0.000 -0.374
11 O 2 6.000 2.624 2.624 0.000 0.752
12 O 2 6.000 2.624 2.624 0.000 0.751
13 Cu 1 11.000 5.688 5.688 0.000 -0.377
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.377
17 O 2 6.000 2.624 2.624 0.000 0.751
18 O 2 6.000 2.624 2.624 0.000 0.751
19 Cu 1 11.000 5.689 5.689 0.000 -0.379
20 Cu 1 11.000 5.689 5.689 0.000 -0.379
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.687 5.687 0.000 -0.375
23 O 2 6.000 2.624 2.624 0.000 0.752
24 O 2 6.000 2.624 2.624 0.000 0.752
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.688 5.688 -0.000 -0.376
27 Cu 1 11.000 5.688 5.688 -0.000 -0.377
28 Cu 1 11.000 5.686 5.686 0.000 -0.372
29 O 2 6.000 2.624 2.624 0.000 0.752
30 O 2 6.000 2.623 2.623 -0.000 0.754
31 Cu 1 11.000 5.687 5.687 -0.000 -0.375
32 Cu 1 11.000 5.688 5.688 -0.000 -0.377
33 Cu 1 11.000 5.688 5.688 -0.000 -0.377
34 Cu 1 11.000 5.687 5.687 -0.000 -0.374
35 O 2 6.000 2.624 2.624 -0.000 0.753
36 O 2 6.000 2.623 2.623 -0.000 0.754
37 Cu 1 11.000 5.688 5.688 -0.000 -0.376
38 Cu 1 11.000 5.688 5.688 -0.000 -0.377
39 Cu 1 11.000 5.687 5.687 -0.000 -0.374
40 Cu 1 11.000 5.688 5.688 -0.000 -0.376
41 O 2 6.000 2.623 2.623 0.000 0.753
42 O 2 6.000 2.624 2.624 0.000 0.752
43 Cu 1 11.000 5.689 5.689 -0.000 -0.377
44 Cu 1 11.000 5.688 5.688 -0.000 -0.377
45 Cu 1 11.000 5.688 5.688 0.000 -0.376
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.624 2.624 0.000 0.753
48 O 2 6.000 2.624 2.624 0.000 0.752
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.688 5.688 -0.000 -0.375
51 Cu 1 11.000 5.688 5.688 -0.000 -0.376
52 Cu 1 11.000 5.688 5.688 -0.000 -0.376
53 O 2 6.000 2.623 2.623 0.000 0.753
54 O 2 6.000 2.624 2.624 0.000 0.751
55 Cu 1 11.000 5.688 5.688 -0.000 -0.376
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.378
59 O 2 6.000 2.624 2.624 -0.000 0.753
60 O 2 6.000 2.624 2.624 -0.000 0.752
61 Cu 1 11.000 5.689 5.689 -0.000 -0.377
62 Cu 1 11.000 5.688 5.688 -0.000 -0.377
63 Cu 1 11.000 5.688 5.688 -0.000 -0.376
64 Cu 1 11.000 5.688 5.688 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.752
66 O 2 6.000 2.624 2.624 -0.000 0.752
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.689 5.689 -0.000 -0.378
69 Cu 1 11.000 5.686 5.686 0.000 -0.372
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.624 2.624 -0.000 0.753
72 O 2 6.000 2.623 2.623 -0.000 0.753
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.377
75 Cu 1 11.000 5.689 5.689 -0.000 -0.377
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.624 2.624 0.000 0.752
78 O 2 6.000 2.624 2.624 -0.000 0.752
79 Cu 1 11.000 5.689 5.689 -0.000 -0.378
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.377
82 Cu 1 11.000 5.688 5.688 -0.000 -0.377
83 O 2 6.000 2.624 2.624 0.000 0.751
84 O 2 6.000 2.624 2.624 -0.000 0.751
85 Cu 1 11.000 5.688 5.688 0.000 -0.376
86 Cu 1 11.000 5.687 5.687 -0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.376
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.624 2.624 0.000 0.752
90 O 2 6.000 2.624 2.624 0.000 0.752
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.685 5.685 -0.000 -0.371
93 Cu 1 11.000 5.688 5.688 -0.000 -0.375
94 Cu 1 11.000 5.687 5.687 0.000 -0.375
95 O 2 6.000 2.624 2.624 0.000 0.751
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.687 5.687 0.000 -0.374
98 Cu 1 11.000 5.685 5.685 0.000 -0.371
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.688 5.688 -0.000 -0.375
101 O 2 6.000 2.624 2.624 -0.000 0.752
102 O 2 6.000 2.624 2.624 0.000 0.752
103 Cu 1 11.000 5.688 5.688 -0.000 -0.376
104 Cu 1 11.000 5.689 5.689 -0.000 -0.377
105 Cu 1 11.000 5.689 5.689 -0.000 -0.377
106 Cu 1 11.000 5.689 5.689 0.000 -0.377
107 O 2 6.000 2.623 2.623 -0.000 0.753
108 O 2 6.000 2.623 2.623 -0.000 0.753
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.687 5.687 0.000 -0.374
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.687 5.687 -0.000 -0.375
113 O 2 6.000 2.624 2.624 0.000 0.752
114 O 2 6.000 2.624 2.624 -0.000 0.753
115 Cu 1 11.000 5.688 5.688 0.000 -0.375
116 Cu 1 11.000 5.687 5.687 -0.000 -0.374
117 Cu 1 11.000 5.688 5.688 0.000 -0.375
118 Cu 1 11.000 5.688 5.688 -0.000 -0.376
119 O 2 6.000 2.624 2.624 -0.000 0.753
120 O 2 6.000 2.624 2.624 0.000 0.752
121 Cu 1 11.000 5.688 5.688 0.000 -0.376
122 Cu 1 11.000 5.687 5.687 0.000 -0.374
123 Cu 1 11.000 5.688 5.688 0.000 -0.375
124 Cu 1 11.000 5.684 5.684 0.000 -0.368
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.688 5.688 0.000 -0.375
128 Cu 1 11.000 5.689 5.689 -0.000 -0.377
129 Cu 1 11.000 5.688 5.688 -0.000 -0.376
130 Cu 1 11.000 5.688 5.688 -0.000 -0.377
131 O 2 6.000 2.624 2.624 0.000 0.752
132 O 2 6.000 2.624 2.624 -0.000 0.752
133 Cu 1 11.000 5.687 5.687 -0.000 -0.374
134 Cu 1 11.000 5.688 5.688 0.000 -0.377
135 Cu 1 11.000 5.688 5.688 0.000 -0.377
136 Cu 1 11.000 5.688 5.688 0.000 -0.376
137 O 2 6.000 2.625 2.625 0.000 0.751
138 O 2 6.000 2.624 2.624 0.000 0.752
139 Cu 1 11.000 5.687 5.687 0.000 -0.374
140 Cu 1 11.000 5.687 5.687 0.000 -0.374
141 Cu 1 11.000 5.686 5.686 0.000 -0.371
142 Cu 1 11.000 5.687 5.687 -0.000 -0.375
143 O 2 6.000 2.624 2.624 0.000 0.752
144 O 2 6.000 2.623 2.623 0.000 0.754
145 Cu 1 11.000 5.688 5.688 0.000 -0.376
146 Cu 1 11.000 5.688 5.688 -0.000 -0.376
147 Cu 1 11.000 5.688 5.688 0.000 -0.375
148 Cu 1 11.000 5.686 5.686 0.000 -0.371
149 O 2 6.000 2.625 2.625 0.000 0.751
150 O 2 6.000 2.624 2.624 0.000 0.752
151 Cu 1 11.000 5.687 5.687 0.000 -0.374
152 Cu 1 11.000 5.686 5.686 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.377
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.625 2.625 -0.000 0.751
156 O 2 6.000 2.624 2.624 -0.000 0.752
157 Cu 1 11.000 5.687 5.687 -0.000 -0.374
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.687 5.687 0.000 -0.373
160 Cu 1 11.000 5.690 5.690 -0.000 -0.379
161 O 2 6.000 2.624 2.624 -0.000 0.752
162 O 2 6.000 2.625 2.625 0.000 0.750
163 Cu 1 11.000 5.688 5.688 0.000 -0.377
164 Cu 1 11.000 5.687 5.687 -0.000 -0.375
165 Cu 1 11.000 5.685 5.685 0.000 -0.371
166 Cu 1 11.000 5.687 5.687 -0.000 -0.374
167 O 2 6.000 2.624 2.624 0.000 0.751
168 O 2 6.000 2.624 2.624 0.000 0.751
169 Cu 1 11.000 5.688 5.688 0.000 -0.377
170 Cu 1 11.000 5.688 5.688 -0.000 -0.377
171 Cu 1 11.000 5.688 5.688 0.000 -0.375
172 Cu 1 11.000 5.689 5.689 -0.000 -0.377
173 O 2 6.000 2.624 2.624 0.000 0.752
174 O 2 6.000 2.624 2.624 0.000 0.751
175 Cu 1 11.000 5.688 5.688 -0.000 -0.376
176 Cu 1 11.000 5.689 5.689 -0.000 -0.378
177 Cu 1 11.000 5.690 5.690 -0.000 -0.381
178 Cu 1 11.000 5.689 5.689 -0.000 -0.379
179 O 2 6.000 2.624 2.624 -0.000 0.752
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.377
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.379
185 O 2 6.000 2.624 2.624 -0.000 0.753
186 O 2 6.000 2.624 2.624 -0.000 0.752
187 Cu 1 11.000 5.689 5.689 -0.000 -0.377
188 Cu 1 11.000 5.687 5.687 -0.000 -0.374
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.624 2.624 -0.000 0.751
192 O 2 6.000 2.624 2.624 0.000 0.752
193 Cu 1 11.000 5.688 5.688 0.000 -0.376
194 Cu 1 11.000 5.689 5.689 -0.000 -0.377
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.377
197 O 2 6.000 2.623 2.623 0.000 0.753
198 O 2 6.000 2.623 2.623 0.000 0.753
199 Cu 1 11.000 5.688 5.688 -0.000 -0.377
200 Cu 1 11.000 5.689 5.689 -0.000 -0.379
201 Cu 1 11.000 5.689 5.689 -0.000 -0.377
202 Cu 1 11.000 5.688 5.688 0.000 -0.375
203 O 2 6.000 2.622 2.622 0.000 0.755
204 O 2 6.000 2.625 2.625 0.000 0.750
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.373
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.377
209 O 2 6.000 2.624 2.624 0.000 0.753
210 O 2 6.000 2.624 2.624 0.000 0.751
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.684 5.684 0.000 -0.369
213 Cu 1 11.000 5.687 5.687 -0.000 -0.374
214 Cu 1 11.000 5.688 5.688 -0.000 -0.376
215 O 2 6.000 2.624 2.624 0.000 0.753
216 O 2 6.000 2.624 2.624 0.000 0.752
217 Cu 1 11.000 5.688 5.688 0.000 -0.376
218 Cu 1 11.000 5.690 5.690 -0.000 -0.379
219 Cu 1 11.000 5.688 5.688 -0.000 -0.376
220 Cu 1 11.000 5.689 5.689 -0.000 -0.377
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.624 2.624 0.000 0.752
223 Cu 1 11.000 5.689 5.689 -0.000 -0.377
224 Cu 1 11.000 5.688 5.688 0.000 -0.376
225 Cu 1 11.000 5.689 5.689 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.376
227 O 2 6.000 2.624 2.624 -0.000 0.752
228 O 2 6.000 2.625 2.625 0.000 0.751
229 Cu 1 11.000 5.688 5.688 -0.000 -0.376
230 Cu 1 11.000 5.688 5.688 -0.000 -0.376
231 Cu 1 11.000 5.687 5.687 0.000 -0.375
232 Cu 1 11.000 5.688 5.688 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.753
234 O 2 6.000 2.624 2.624 0.000 0.752
235 Cu 1 11.000 5.686 5.686 0.000 -0.372
236 Cu 1 11.000 5.687 5.687 0.000 -0.373
237 Cu 1 11.000 5.687 5.687 0.000 -0.374
238 Cu 1 11.000 5.687 5.687 0.000 -0.375
239 O 2 6.000 2.624 2.624 0.000 0.753
240 O 2 6.000 2.624 2.624 0.000 0.753
241 Cu 1 11.000 5.688 5.688 0.000 -0.375
242 Cu 1 11.000 5.689 5.689 -0.000 -0.379
243 Cu 1 11.000 5.688 5.688 0.000 -0.376
244 Cu 1 11.000 5.689 5.689 -0.000 -0.377
245 O 2 6.000 2.623 2.623 0.000 0.753
246 O 2 6.000 2.624 2.624 0.000 0.751
247 Cu 1 11.000 5.688 5.688 -0.000 -0.377
248 Cu 1 11.000 5.688 5.688 -0.000 -0.377
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.379
251 O 2 6.000 2.624 2.624 0.000 0.752
252 O 2 6.000 2.624 2.624 0.000 0.752
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.686 5.686 0.000 -0.372
256 Cu 1 11.000 5.690 5.690 0.000 -0.379
257 O 2 6.000 2.623 2.623 0.000 0.753
258 O 2 6.000 2.625 2.625 -0.000 0.750
259 Cu 1 11.000 5.689 5.689 -0.000 -0.377
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.376
263 O 2 6.000 2.624 2.624 -0.000 0.752
264 O 2 6.000 2.624 2.624 -0.000 0.751
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.377
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.371
269 O 2 6.000 2.624 2.624 0.000 0.752
270 O 2 6.000 2.623 2.623 0.000 0.753
271 Cu 1 11.000 5.689 5.689 -0.000 -0.377
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.753
276 O 2 6.000 2.624 2.624 0.000 0.753
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.688 5.688 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.624 2.624 -0.000 0.753
282 O 2 6.000 2.623 2.623 0.000 0.753
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.686 5.686 -0.000 -0.372
285 Cu 1 11.000 5.689 5.689 -0.000 -0.377
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.623 2.623 0.000 0.754
288 O 2 6.000 2.624 2.624 -0.000 0.753
289 Cu 1 11.000 5.687 5.687 0.000 -0.375
290 Cu 1 11.000 5.686 5.686 0.000 -0.372
291 Cu 1 11.000 5.688 5.688 -0.000 -0.376
292 Cu 1 11.000 5.688 5.688 -0.000 -0.376
293 O 2 6.000 2.624 2.624 0.000 0.752
294 O 2 6.000 2.624 2.624 -0.000 0.752
295 Cu 1 11.000 5.689 5.689 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.377
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.689 5.689 -0.000 -0.379
299 O 2 6.000 2.624 2.624 -0.000 0.752
300 O 2 6.000 2.624 2.624 -0.000 0.751
301 Cu 1 11.000 5.689 5.689 -0.000 -0.379
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.689 5.689 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.377
305 O 2 6.000 2.624 2.624 0.000 0.753
306 O 2 6.000 2.625 2.625 -0.000 0.750
307 Cu 1 11.000 5.688 5.688 -0.000 -0.377
308 Cu 1 11.000 5.689 5.689 -0.000 -0.378
309 Cu 1 11.000 5.690 5.690 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.624 2.624 0.000 0.752
312 O 2 6.000 2.625 2.625 -0.000 0.751
313 Cu 1 11.000 5.689 5.689 -0.000 -0.379
314 Cu 1 11.000 5.689 5.689 -0.000 -0.377
315 Cu 1 11.000 5.689 5.689 -0.000 -0.377
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.624 2.624 -0.000 0.752
318 O 2 6.000 2.624 2.624 -0.000 0.752
319 Cu 1 11.000 5.688 5.688 -0.000 -0.376
320 Cu 1 11.000 5.689 5.689 -0.000 -0.379
321 Cu 1 11.000 5.687 5.687 0.000 -0.374
322 Cu 1 11.000 5.688 5.688 -0.000 -0.376
323 O 2 6.000 2.623 2.623 0.000 0.754
324 O 2 6.000 2.624 2.624 -0.000 0.753
325 Cu 1 11.000 5.687 5.687 -0.000 -0.374
326 Cu 1 11.000 5.687 5.687 0.000 -0.375
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.375
329 O 2 6.000 2.624 2.624 -0.000 0.753
330 O 2 6.000 2.623 2.623 -0.000 0.753
331 Cu 1 11.000 5.689 5.689 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 0.000 -0.376
333 Cu 1 11.000 5.689 5.689 -0.000 -0.378
334 Cu 1 11.000 5.688 5.688 -0.000 -0.376
335 O 2 6.000 2.624 2.624 -0.000 0.752
336 O 2 6.000 2.624 2.624 -0.000 0.752
337 Cu 1 11.000 5.688 5.688 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.377
340 Cu 1 11.000 5.688 5.688 -0.000 -0.377
341 O 2 6.000 2.623 2.623 0.000 0.753
342 O 2 6.000 2.624 2.624 0.000 0.751
343 Cu 1 11.000 5.686 5.686 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.687 5.687 0.000 -0.373
347 O 2 6.000 2.624 2.624 0.000 0.753
348 O 2 6.000 2.624 2.624 0.000 0.752
349 Cu 1 11.000 5.688 5.688 0.000 -0.376
350 Cu 1 11.000 5.685 5.685 0.000 -0.369
351 Cu 1 11.000 5.687 5.687 -0.000 -0.374
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.625 2.625 -0.000 0.750
354 O 2 6.000 2.624 2.624 0.000 0.752
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.624 2.624 0.000 0.752
360 O 2 6.000 2.624 2.624 -0.000 0.752
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.377
363 Cu 1 11.000 5.688 5.688 -0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.374
365 O 2 6.000 2.624 2.624 0.000 0.752
366 O 2 6.000 2.625 2.625 -0.000 0.751
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 -0.000 -0.374
370 Cu 1 11.000 5.686 5.686 0.000 -0.372
371 O 2 6.000 2.625 2.625 0.000 0.750
372 O 2 6.000 2.624 2.624 0.000 0.752
373 Cu 1 11.000 5.687 5.687 0.000 -0.375
374 Cu 1 11.000 5.685 5.685 0.000 -0.371
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.689 5.689 0.000 -0.377
377 O 2 6.000 2.624 2.624 0.000 0.752
378 O 2 6.000 2.625 2.625 0.000 0.751
379 Cu 1 11.000 5.687 5.687 0.000 -0.374
380 Cu 1 11.000 5.683 5.683 0.000 -0.367
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.624 2.624 0.000 0.752
384 O 2 6.000 2.623 2.623 0.000 0.753
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.725
34 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.725
44 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.725
94 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.725
219 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.725
236 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.725
237 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.725
271 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.725
34 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.725
44 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.725
94 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.725
219 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.725
236 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.725
237 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.725
271 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.676563651912147
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -14340.6765636519
Internal Pressure [bar] = -1723.3579494548
Real energy change = 0.0126642863
Predicted change in energy = -0.0012789210
Scaling factor = 0.0000000000
Step size = 0.0164051896
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1907.137
Convergence check :
Max. step size = 0.0164051896
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0014862182
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0066167158
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0004447392
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -1823.3579494548
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 4824.698
CELL| Vector a [angstrom]: 16.896 0.000 0.000 |a| = 16.896
CELL| Vector b [angstrom]: -0.001 16.900 0.000 |b| = 16.900
CELL| Vector c [angstrom]: 0.003 0.000 16.896 |c| = 16.896
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 89.990
CELL| Angle (a,b), gamma [degree]: 90.003
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3231E-02 Volume (a.u.^3) 32558.6739
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 14
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1884E-01 Volume (a.u.^3) 32558.6739
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 15
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8723E-01 Volume (a.u.^3) 32558.6739
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 16
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5087 Volume (a.u.^3) 32558.6739
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.2 0.00004078 -14340.6662740323 -1.43E+04
2 OT LS 0.20E-01 5.6 -14340.6459770260
3 OT CG 0.20E-01 13.0 0.00003887 -14340.6637770081 2.50E-03
4 OT LS 0.26E-02 5.5 -14340.6613625706
5 OT CG 0.26E-02 13.0 0.00003865 -14340.6634627199 3.14E-04
6 OT LS 0.34E-03 5.6 -14340.6631498361
7 OT CG 0.34E-03 13.0 0.00003862 -14340.6634217158 4.10E-05
8 OT LS 0.44E-04 5.7 -14340.6633807358
9 OT CG 0.44E-04 13.1 0.00003861 -14340.6634163405 5.38E-06
10 OT LS 0.58E-05 5.5 -14340.6634109657
11 OT CG 0.58E-05 12.8 0.00003861 -14340.6634156355 7.05E-07
12 OT LS 0.76E-06 5.6 -14340.6634149304
13 OT CG 0.76E-06 12.9 0.00003861 -14340.6634155430 9.25E-08
14 OT LS 0.10E-06 5.6 -14340.6634154505
15 OT CG 0.10E-06 12.8 0.00003861 -14340.6634155308 1.21E-08
16 OT LS 0.13E-07 5.5 -14340.6634155187
17 OT CG 0.13E-07 12.9 0.00003861 -14340.6634155292 1.59E-09
18 OT LS 0.17E-08 5.6 -14340.6634155276
19 OT CG 0.17E-08 12.9 0.00003861 -14340.6634155290 2.07E-10
20 OT LS 0.22E-09 5.7 -14340.6634155288
21 OT CG 0.22E-09 12.9 0.00003861 -14340.6634155290 2.91E-11
22 OT LS 0.45E-09 5.6 -14340.6634155290
23 OT CG 0.45E-09 12.9 0.00003861 -14340.6634155289 5.64E-11
24 OT LS 0.60E-10 5.5 -14340.6634155289
25 OT CG 0.60E-10 12.8 0.00003861 -14340.6634155289 5.46E-12
26 OT LS 0.12E-09 5.5 -14340.6634155289
27 OT CG 0.12E-09 12.9 0.00003861 -14340.6634155289 1.46E-11
28 OT LS 0.24E-09 5.6 -14340.6634155289
29 OT CG 0.24E-09 12.8 0.00003861 -14340.6634155289 2.91E-11
30 OT LS 0.48E-09 5.6 -14340.6634155289
31 OT CG 0.48E-09 12.8 0.00003861 -14340.6634155288 5.64E-11
32 OT LS 0.65E-10 5.5 -14340.6634155288
33 OT CG 0.65E-10 12.9 0.00003861 -14340.6634155288 7.28E-12
34 OT LS 0.13E-09 5.7 -14340.6634155288
35 OT CG 0.13E-09 12.8 0.00003861 -14340.6634155288 1.46E-11
36 OT LS 0.26E-09 5.5 -14340.6634155288
37 OT CG 0.26E-09 12.8 0.00003861 -14340.6634155288 3.46E-11
38 OT LS 0.52E-09 5.6 -14340.6634155287
39 OT CG 0.52E-09 12.8 0.00003861 -14340.6634155287 6.18E-11
40 OT LS 0.68E-10 5.6 -14340.6634155287
41 OT CG 0.68E-10 12.9 0.00003861 -14340.6634155287 7.28E-12
42 OT LS 0.14E-09 5.5 -14340.6634155287
43 OT CG 0.14E-09 13.0 0.00003861 -14340.6634155287 1.64E-11
44 OT LS 0.27E-09 5.5 -14340.6634155287
45 OT CG 0.27E-09 12.8 0.00003861 -14340.6634155287 3.64E-11
46 OT LS 0.54E-09 5.5 -14340.6634155286
47 OT CG 0.54E-09 12.8 0.00003861 -14340.6634155286 6.37E-11
48 OT LS 0.71E-10 5.6 -14340.6634155285
49 OT CG 0.71E-10 12.8 0.00003861 -14340.6634155286 1.09E-11
50 OT LS 0.14E-09 5.6 -14340.6634155286
51 OT CG 0.14E-09 12.9 0.00003861 -14340.6634155286 1.64E-11
52 OT LS 0.28E-09 5.7 -14340.6634155286
53 OT CG 0.28E-09 12.8 0.00003861 -14340.6634155285 3.27E-11
54 OT LS 0.57E-09 5.5 -14340.6634155285
55 OT CG 0.57E-09 12.8 0.00003861 -14340.6634155285 6.91E-11
56 OT LS 0.75E-10 5.5 -14340.6634155284
57 OT CG 0.75E-10 12.8 0.00003861 -14340.6634155285 7.28E-12
58 OT LS 0.15E-09 5.6 -14340.6634155284
59 OT CG 0.15E-09 12.8 0.00003861 -14340.6634155284 1.82E-11
60 OT LS 0.30E-09 5.7 -14340.6634155284
61 OT CG 0.30E-09 12.9 0.00003861 -14340.6634155284 3.82E-11
62 OT LS 0.60E-09 5.6 -14340.6634155284
63 OT CG 0.60E-09 13.0 0.00003861 -14340.6634155283 7.46E-11
64 OT LS 0.82E-10 5.5 -14340.6634155283
65 OT CG 0.82E-10 12.8 0.00003861 -14340.6634155283 5.46E-12
66 OT LS 0.16E-09 5.5 -14340.6634155283
67 OT CG 0.16E-09 12.8 0.00003861 -14340.6634155283 2.36E-11
68 OT LS 0.33E-09 5.6 -14340.6634155283
69 OT CG 0.33E-09 12.8 0.00003861 -14340.6634155283 3.64E-11
70 OT LS 0.65E-09 5.6 -14340.6634155282
71 OT CG 0.65E-09 14.3 0.00003861 -14340.6634155282 8.00E-11
72 OT LS 0.87E-10 5.5 -14340.6634155281
73 OT CG 0.87E-10 12.9 0.00003861 -14340.6634155282 1.09E-11
74 OT LS 0.17E-09 5.5 -14340.6634155282
75 OT CG 0.17E-09 12.8 0.00003861 -14340.6634155281 2.00E-11
76 OT LS 0.35E-09 5.5 -14340.6634155281
77 OT CG 0.35E-09 12.8 0.00003861 -14340.6634155281 4.37E-11
78 OT LS 0.45E-10 5.6 -14340.6634155281
79 OT CG 0.45E-10 12.9 0.00003861 -14340.6634155281 5.46E-12
80 OT LS 0.90E-10 5.7 -14340.6634155281
81 OT CG 0.90E-10 13.0 0.00003861 -14340.6634155281 1.09E-11
82 OT LS 0.18E-09 5.5 -14340.6634155281
83 OT CG 0.18E-09 12.8 0.00003861 -14340.6634155281 2.00E-11
84 OT LS 0.36E-09 5.5 -14340.6634155280
85 OT CG 0.36E-09 12.9 0.00003861 -14340.6634155280 4.73E-11
86 OT LS 0.48E-10 5.7 -14340.6634155280
87 OT CG 0.48E-10 12.8 0.00003861 -14340.6634155280 7.28E-12
88 OT LS 0.96E-10 5.7 -14340.6634155280
89 OT CG 0.96E-10 12.9 0.00003861 -14340.6634155280 1.09E-11
90 OT LS 0.19E-09 5.5 -14340.6634155280
91 OT CG 0.19E-09 12.8 0.00003861 -14340.6634155280 2.18E-11
92 OT LS 0.39E-09 5.5 -14340.6634155280
93 OT CG 0.39E-09 12.8 0.00003861 -14340.6634155279 4.55E-11
94 OT LS 0.52E-10 5.6 -14340.6634155279
95 OT CG 0.52E-10 12.9 0.00003861 -14340.6634155279 5.46E-12
96 OT LS 0.10E-09 5.5 -14340.6634155279
97 OT CG 0.10E-09 12.8 0.00003861 -14340.6634155279 1.27E-11
98 OT LS 0.21E-09 5.6 -14340.6634155279
99 OT CG 0.21E-09 12.9 0.00003861 -14340.6634155279 2.73E-11
100 OT LS 0.41E-09 5.5 -14340.6634155279
101 OT CG 0.41E-09 12.9 0.00003861 -14340.6634155278 4.73E-11
102 OT LS 0.53E-10 5.5 -14340.6634155278
103 OT CG 0.53E-10 14.0 0.00003861 -14340.6634155278 9.09E-12
104 OT LS 0.11E-09 5.5 -14340.6634155278
105 OT CG 0.11E-09 12.8 0.00003861 -14340.6634155278 1.09E-11
106 OT LS 0.21E-09 5.5 -14340.6634155278
107 OT CG 0.21E-09 12.8 0.00003861 -14340.6634155278 2.73E-11
108 OT LS 0.43E-09 5.8 -14340.6634155278
109 OT CG 0.43E-09 13.0 0.00003861 -14340.6634155277 5.28E-11
110 OT LS 0.60E-10 5.5 -14340.6634155277
111 OT CG 0.60E-10 14.6 0.00003861 -14340.6634155277 5.46E-12
112 OT LS 0.12E-09 5.5 -14340.6634155277
113 OT CG 0.12E-09 12.9 0.00003861 -14340.6634155277 1.46E-11
114 OT LS 0.24E-09 5.5 -14340.6634155277
115 OT CG 0.24E-09 12.8 0.00003861 -14340.6634155277 2.73E-11
116 OT LS 0.48E-09 5.5 -14340.6634155277
117 OT CG 0.48E-09 12.8 0.00003861 -14340.6634155276 5.82E-11
118 OT LS 0.63E-10 5.6 -14340.6634155276
119 OT CG 0.63E-10 13.0 0.00003861 -14340.6634155276 9.09E-12
120 OT LS 0.13E-09 5.5 -14340.6634155276
121 OT CG 0.13E-09 12.8 0.00003861 -14340.6634155276 1.46E-11
122 OT LS 0.25E-09 5.5 -14340.6634155276
123 OT CG 0.25E-09 12.9 0.00003861 -14340.6634155276 3.09E-11
124 OT LS 0.50E-09 5.5 -14340.6634155276
125 OT CG 0.50E-09 12.8 0.00003861 -14340.6634155275 6.00E-11
126 OT LS 0.66E-10 5.5 -14340.6634155275
127 OT CG 0.66E-10 12.8 0.00003861 -14340.6634155275 9.09E-12
128 OT LS 0.13E-09 5.6 -14340.6634155275
129 OT CG 0.13E-09 13.0 0.00003861 -14340.6634155275 1.46E-11
130 OT LS 0.27E-09 5.6 -14340.6634155275
131 OT CG 0.27E-09 12.8 0.00003861 -14340.6634155275 3.27E-11
132 OT LS 0.53E-09 5.5 -14340.6634155274
133 OT CG 0.53E-09 12.8 0.00003861 -14340.6634155274 6.55E-11
134 OT LS 0.70E-10 5.5 -14340.6634155273
135 OT CG 0.70E-10 12.9 0.00003861 -14340.6634155274 9.09E-12
136 OT LS 0.14E-09 5.5 -14340.6634155274
137 OT CG 0.14E-09 12.8 0.00003861 -14340.6634155274 1.27E-11
138 OT LS 0.28E-09 5.6 -14340.6634155274
139 OT CG 0.28E-09 12.9 0.00003861 -14340.6634155273 3.64E-11
140 OT LS 0.56E-09 5.5 -14340.6634155273
141 OT CG 0.56E-09 13.0 0.00003861 -14340.6634155273 6.73E-11
142 OT LS 0.73E-10 5.5 -14340.6634155272
143 OT CG 0.73E-10 12.9 0.00003861 -14340.6634155273 7.28E-12
144 OT LS 0.15E-09 5.6 -14340.6634155273
145 OT CG 0.15E-09 12.8 0.00003861 -14340.6634155272 2.18E-11
146 OT LS 0.29E-09 5.5 -14340.6634155272
147 OT CG 0.29E-09 12.8 0.00003861 -14340.6634155272 3.64E-11
148 OT LS 0.59E-09 5.6 -14340.6634155272
149 OT CG 0.59E-09 12.9 0.00003861 -14340.6634155271 6.55E-11
150 OT LS 0.77E-10 5.5 -14340.6634155271
151 OT CG 0.77E-10 12.8 0.00003861 -14340.6634155271 1.46E-11
152 OT LS 0.15E-09 5.5 -14340.6634155271
153 OT CG 0.15E-09 12.9 0.00003861 -14340.6634155271 1.64E-11
154 OT LS 0.31E-09 5.5 -14340.6634155271
155 OT CG 0.31E-09 12.8 0.00003861 -14340.6634155271 3.46E-11
156 OT LS 0.62E-09 5.5 -14340.6634155270
157 OT CG 0.62E-09 12.9 0.00003861 -14340.6634155270 7.64E-11
158 OT LS 0.80E-10 5.5 -14340.6634155269
159 OT CG 0.80E-10 12.9 0.00003861 -14340.6634155270 9.09E-12
160 OT LS 0.16E-09 5.5 -14340.6634155270
161 OT CG 0.16E-09 12.9 0.00003861 -14340.6634155270 2.18E-11
162 OT LS 0.32E-09 5.6 -14340.6634155270
163 OT CG 0.32E-09 12.8 0.00003861 -14340.6634155269 3.64E-11
164 OT LS 0.64E-09 5.7 -14340.6634155269
165 OT CG 0.64E-09 12.8 0.00003861 -14340.6634155269 7.82E-11
166 OT LS 0.84E-10 5.5 -14340.6634155268
167 OT CG 0.84E-10 12.9 0.00003861 -14340.6634155268 1.27E-11
168 OT LS 0.17E-09 5.6 -14340.6634155268
169 OT CG 0.17E-09 12.9 0.00003861 -14340.6634155268 1.82E-11
170 OT LS 0.34E-09 5.5 -14340.6634155268
171 OT CG 0.34E-09 12.8 0.00003861 -14340.6634155268 4.18E-11
172 OT LS 0.44E-10 5.5 -14340.6634155267
173 OT CG 0.44E-10 12.9 0.00003861 -14340.6634155268 3.64E-12
174 OT LS 0.89E-10 5.5 -14340.6634155268
175 OT CG 0.89E-10 12.8 0.00003861 -14340.6634155268 1.27E-11
176 OT LS 0.18E-09 5.6 -14340.6634155268
177 OT CG 0.18E-09 12.9 0.00003861 -14340.6634155267 2.00E-11
178 OT LS 0.36E-09 5.6 -14340.6634155267
179 OT CG 0.36E-09 13.0 0.00003861 -14340.6634155267 4.37E-11
180 OT LS 0.47E-10 5.5 -14340.6634155267
181 OT CG 0.47E-10 12.8 0.00003861 -14340.6634155267 5.46E-12
182 OT LS 0.93E-10 5.6 -14340.6634155267
183 OT CG 0.93E-10 12.8 0.00003861 -14340.6634155267 1.09E-11
184 OT LS 0.19E-09 5.5 -14340.6634155267
185 OT CG 0.19E-09 12.8 0.00003861 -14340.6634155267 2.55E-11
186 OT LS 0.37E-09 5.6 -14340.6634155266
187 OT CG 0.37E-09 13.0 0.00003861 -14340.6634155266 4.18E-11
188 OT LS 0.50E-10 5.6 -14340.6634155266
189 OT CG 0.50E-10 12.9 0.00003861 -14340.6634155266 3.64E-12
190 OT LS 0.10E-09 5.5 -14340.6634155266
191 OT CG 0.10E-09 12.8 0.00003861 -14340.6634155266 1.46E-11
192 OT LS 0.20E-09 5.6 -14340.6634155266
193 OT CG 0.20E-09 12.8 0.00003861 -14340.6634155266 2.55E-11
194 OT LS 0.40E-09 5.5 -14340.6634155266
195 OT CG 0.40E-09 12.9 0.00003861 -14340.6634155265 4.73E-11
196 OT LS 0.53E-10 5.5 -14340.6634155265
197 OT CG 0.53E-10 13.0 0.00003861 -14340.6634155265 5.46E-12
198 OT LS 0.11E-09 5.5 -14340.6634155265
199 OT CG 0.11E-09 12.8 0.00003861 -14340.6634155265 1.27E-11
200 OT LS 0.21E-09 5.5 -14340.6634155265
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995129851 0.0004870149
Core density on regular grids: 3583.9999687044 -0.0000312956
Total charge density on r-space grids: 0.0004557193
Total charge density g-space grids: 0.0004557193
Overlap energy of the core charge distribution: 0.00003108958279
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.17843140765126
Hartree energy: 2736.93750114687418
Exchange-correlation energy: -2446.14066956087072
Dispersion energy: -3.52929208424679
DFT+U energy: 20.35503195929363
Total energy: -14340.66341552650010
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000150597
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.376914 5.376914 0.246172 -0.000000
2 Cu 1 5.385165 5.385165 0.229670 -0.000000
3 Cu 1 5.383612 5.383613 0.232775 -0.000000
4 Cu 1 5.384647 5.384647 0.230707 -0.000000
5 O 2 3.231172 3.231172 -0.462343 0.000000
6 O 2 3.234235 3.234235 -0.468470 0.000000
7 Cu 1 5.382958 5.382958 0.234084 -0.000000
8 Cu 1 5.385281 5.385281 0.229438 -0.000000
9 Cu 1 5.383288 5.383288 0.233425 -0.000000
10 Cu 1 5.378728 5.378728 0.242544 -0.000000
11 O 2 3.233672 3.233672 -0.467343 0.000000
12 O 2 3.234791 3.234791 -0.469582 0.000000
13 Cu 1 5.382638 5.382639 0.234723 -0.000000
14 Cu 1 5.388250 5.388250 0.223500 -0.000000
15 Cu 1 5.383982 5.383982 0.232037 -0.000000
16 Cu 1 5.381671 5.381671 0.236659 -0.000000
17 O 2 3.234037 3.234037 -0.468075 0.000000
18 O 2 3.234041 3.234041 -0.468082 0.000000
19 Cu 1 5.381027 5.381027 0.237946 -0.000000
20 Cu 1 5.388327 5.388327 0.223345 -0.000000
21 Cu 1 5.379654 5.379654 0.240691 -0.000000
22 Cu 1 5.381634 5.381634 0.236732 -0.000000
23 O 2 3.232799 3.232798 -0.465597 0.000000
24 O 2 3.233537 3.233537 -0.467074 0.000000
25 Cu 1 5.386082 5.386082 0.227835 -0.000000
26 Cu 1 5.386278 5.386278 0.227444 -0.000000
27 Cu 1 5.383744 5.383744 0.232511 -0.000000
28 Cu 1 5.381065 5.381065 0.237869 0.000000
29 O 2 3.233235 3.233235 -0.466470 0.000000
30 O 2 3.231485 3.231485 -0.462970 0.000000
31 Cu 1 5.388912 5.388912 0.222177 -0.000000
32 Cu 1 5.383137 5.383137 0.233726 -0.000000
33 Cu 1 5.380780 5.380780 0.238440 -0.000000
34 Cu 1 5.383376 5.383376 0.233248 -0.000000
35 O 2 3.232417 3.232417 -0.464834 0.000000
36 O 2 3.231673 3.231673 -0.463346 0.000000
37 Cu 1 5.388014 5.388014 0.223972 0.000000
38 Cu 1 5.386830 5.386830 0.226339 -0.000000
39 Cu 1 5.377095 5.377095 0.245811 -0.000000
40 Cu 1 5.384137 5.384137 0.231726 -0.000000
41 O 2 3.231278 3.231278 -0.462555 0.000000
42 O 2 3.232430 3.232430 -0.464859 0.000000
43 Cu 1 5.387171 5.387170 0.225659 0.000000
44 Cu 1 5.387566 5.387566 0.224868 -0.000000
45 Cu 1 5.379781 5.379781 0.240437 -0.000000
46 Cu 1 5.383860 5.383860 0.232280 -0.000000
47 O 2 3.231105 3.231105 -0.462211 0.000000
48 O 2 3.232614 3.232613 -0.465227 0.000000
49 Cu 1 5.389259 5.389259 0.221482 -0.000000
50 Cu 1 5.383884 5.383884 0.232232 -0.000000
51 Cu 1 5.379011 5.379011 0.241977 -0.000000
52 Cu 1 5.383895 5.383895 0.232210 -0.000000
53 O 2 3.231170 3.231170 -0.462340 0.000000
54 O 2 3.235237 3.235237 -0.470474 0.000000
55 Cu 1 5.385171 5.385171 0.229659 -0.000000
56 Cu 1 5.382715 5.382715 0.234570 -0.000000
57 Cu 1 5.379784 5.379784 0.240432 -0.000000
58 Cu 1 5.387319 5.387319 0.225362 -0.000000
59 O 2 3.231777 3.231777 -0.463555 0.000000
60 O 2 3.234967 3.234967 -0.469935 0.000000
61 Cu 1 5.385359 5.385359 0.229282 -0.000000
62 Cu 1 5.385270 5.385270 0.229460 -0.000000
63 Cu 1 5.379763 5.379763 0.240474 -0.000000
64 Cu 1 5.383185 5.383185 0.233629 -0.000000
65 O 2 3.233926 3.233926 -0.467853 0.000000
66 O 2 3.234518 3.234518 -0.469037 0.000000
67 Cu 1 5.389151 5.389151 0.221698 -0.000000
68 Cu 1 5.388496 5.388496 0.223009 -0.000000
69 Cu 1 5.375097 5.375097 0.249807 -0.000000
70 Cu 1 5.386317 5.386317 0.227366 -0.000000
71 O 2 3.229855 3.229855 -0.459710 0.000000
72 O 2 3.230626 3.230626 -0.461252 0.000000
73 Cu 1 5.384350 5.384350 0.231299 -0.000000
74 Cu 1 5.384617 5.384617 0.230766 0.000000
75 Cu 1 5.383589 5.383589 0.232821 -0.000000
76 Cu 1 5.384098 5.384098 0.231804 -0.000000
77 O 2 3.232403 3.232403 -0.464806 0.000000
78 O 2 3.233952 3.233952 -0.467903 0.000000
79 Cu 1 5.379723 5.379723 0.240555 0.000000
80 Cu 1 5.384103 5.384103 0.231795 -0.000000
81 Cu 1 5.385373 5.385373 0.229254 -0.000000
82 Cu 1 5.382850 5.382850 0.234299 -0.000000
83 O 2 3.234245 3.234245 -0.468490 0.000000
84 O 2 3.235949 3.235949 -0.471899 0.000000
85 Cu 1 5.381312 5.381312 0.237376 -0.000000
86 Cu 1 5.386442 5.386442 0.227116 -0.000000
87 Cu 1 5.380951 5.380951 0.238097 -0.000000
88 Cu 1 5.381836 5.381836 0.236327 -0.000000
89 O 2 3.234807 3.234807 -0.469614 0.000000
90 O 2 3.233908 3.233908 -0.467816 0.000000
91 Cu 1 5.379810 5.379810 0.240380 -0.000000
92 Cu 1 5.385972 5.385972 0.228056 -0.000000
93 Cu 1 5.383378 5.383378 0.233243 -0.000000
94 Cu 1 5.383112 5.383112 0.233776 0.000000
95 O 2 3.234522 3.234522 -0.469045 0.000000
96 O 2 3.230879 3.230879 -0.461759 0.000000
97 Cu 1 5.379521 5.379521 0.240958 0.000000
98 Cu 1 5.385830 5.385830 0.228341 0.000000
99 Cu 1 5.385327 5.385327 0.229346 -0.000000
100 Cu 1 5.383892 5.383892 0.232217 -0.000000
101 O 2 3.233198 3.233198 -0.466396 0.000000
102 O 2 3.232146 3.232146 -0.464292 0.000000
103 Cu 1 5.385701 5.385701 0.228598 -0.000000
104 Cu 1 5.385956 5.385956 0.228088 -0.000000
105 Cu 1 5.382998 5.382998 0.234003 -0.000000
106 Cu 1 5.383926 5.383926 0.232148 -0.000000
107 O 2 3.233624 3.233624 -0.467248 -0.000000
108 O 2 3.232277 3.232277 -0.464555 0.000000
109 Cu 1 5.383470 5.383470 0.233061 0.000000
110 Cu 1 5.382324 5.382324 0.235352 0.000000
111 Cu 1 5.382105 5.382105 0.235790 -0.000000
112 Cu 1 5.383351 5.383351 0.233298 -0.000000
113 O 2 3.234255 3.234255 -0.468511 0.000000
114 O 2 3.232803 3.232803 -0.465606 0.000000
115 Cu 1 5.380518 5.380518 0.238964 -0.000000
116 Cu 1 5.384531 5.384531 0.230938 0.000000
117 Cu 1 5.382436 5.382436 0.235127 -0.000000
118 Cu 1 5.383766 5.383766 0.232468 -0.000000
119 O 2 3.234130 3.234130 -0.468259 0.000000
120 O 2 3.233800 3.233800 -0.467599 0.000000
121 Cu 1 5.386353 5.386353 0.227295 0.000000
122 Cu 1 5.382719 5.382719 0.234561 -0.000000
123 Cu 1 5.382760 5.382761 0.234479 -0.000000
124 Cu 1 5.382757 5.382757 0.234487 0.000000
125 O 2 3.233514 3.233514 -0.467027 -0.000000
126 O 2 3.230986 3.230986 -0.461972 0.000000
127 Cu 1 5.384114 5.384114 0.231772 0.000000
128 Cu 1 5.382653 5.382653 0.234694 -0.000000
129 Cu 1 5.384209 5.384209 0.231582 -0.000000
130 Cu 1 5.384598 5.384598 0.230805 0.000000
131 O 2 3.233294 3.233294 -0.466589 0.000000
132 O 2 3.233889 3.233889 -0.467779 0.000000
133 Cu 1 5.384452 5.384452 0.231096 -0.000000
134 Cu 1 5.381435 5.381435 0.237131 -0.000000
135 Cu 1 5.386545 5.386545 0.226910 -0.000000
136 Cu 1 5.382110 5.382110 0.235780 0.000000
137 O 2 3.235428 3.235428 -0.470855 0.000000
138 O 2 3.234418 3.234418 -0.468837 0.000000
139 Cu 1 5.383326 5.383326 0.233348 -0.000000
140 Cu 1 5.384675 5.384675 0.230650 0.000000
141 Cu 1 5.382351 5.382351 0.235298 -0.000000
142 Cu 1 5.385699 5.385699 0.228602 0.000000
143 O 2 3.234557 3.234557 -0.469114 0.000000
144 O 2 3.231256 3.231256 -0.462513 0.000000
145 Cu 1 5.384829 5.384829 0.230341 0.000000
146 Cu 1 5.382316 5.382316 0.235368 0.000000
147 Cu 1 5.382485 5.382485 0.235030 -0.000000
148 Cu 1 5.383717 5.383717 0.232566 0.000000
149 O 2 3.233886 3.233886 -0.467772 0.000000
150 O 2 3.232931 3.232931 -0.465861 0.000000
151 Cu 1 5.382125 5.382125 0.235750 0.000000
152 Cu 1 5.378236 5.378236 0.243528 -0.000000
153 Cu 1 5.386199 5.386199 0.227602 0.000000
154 Cu 1 5.387048 5.387048 0.225904 -0.000000
155 O 2 3.235598 3.235598 -0.471197 0.000000
156 O 2 3.233119 3.233119 -0.466238 0.000000
157 Cu 1 5.382825 5.382825 0.234349 0.000000
158 Cu 1 5.382529 5.382529 0.234942 0.000000
159 Cu 1 5.380403 5.380403 0.239193 -0.000000
160 Cu 1 5.383134 5.383134 0.233732 0.000000
161 O 2 3.235477 3.235477 -0.470954 -0.000000
162 O 2 3.235474 3.235474 -0.470948 0.000000
163 Cu 1 5.387706 5.387706 0.224588 0.000000
164 Cu 1 5.383492 5.383492 0.233016 0.000000
165 Cu 1 5.379189 5.379189 0.241623 -0.000000
166 Cu 1 5.383423 5.383423 0.233154 0.000000
167 O 2 3.234196 3.234196 -0.468391 0.000000
168 O 2 3.233194 3.233194 -0.466388 0.000000
169 Cu 1 5.382355 5.382354 0.235291 0.000000
170 Cu 1 5.387013 5.387013 0.225973 0.000000
171 Cu 1 5.379047 5.379047 0.241906 -0.000000
172 Cu 1 5.384204 5.384204 0.231592 -0.000000
173 O 2 3.233735 3.233735 -0.467470 0.000000
174 O 2 3.233024 3.233024 -0.466048 0.000000
175 Cu 1 5.380407 5.380407 0.239186 -0.000000
176 Cu 1 5.386579 5.386579 0.226841 -0.000000
177 Cu 1 5.387212 5.387213 0.225575 -0.000000
178 Cu 1 5.389071 5.389071 0.221857 -0.000000
179 O 2 3.234946 3.234946 -0.469892 0.000000
180 O 2 3.230600 3.230600 -0.461200 0.000000
181 Cu 1 5.384977 5.384977 0.230045 0.000000
182 Cu 1 5.385689 5.385689 0.228621 0.000000
183 Cu 1 5.385356 5.385356 0.229287 -0.000000
184 Cu 1 5.382600 5.382600 0.234799 -0.000000
185 O 2 3.234400 3.234400 -0.468800 0.000000
186 O 2 3.233041 3.233041 -0.466081 -0.000000
187 Cu 1 5.383278 5.383278 0.233444 -0.000000
188 Cu 1 5.387018 5.387018 0.225963 0.000000
189 Cu 1 5.378716 5.378716 0.242569 -0.000000
190 Cu 1 5.384064 5.384064 0.231873 -0.000000
191 O 2 3.234887 3.234887 -0.469773 0.000000
192 O 2 3.232442 3.232442 -0.464883 0.000000
193 Cu 1 5.385039 5.385039 0.229923 -0.000000
194 Cu 1 5.385528 5.385528 0.228943 -0.000000
195 Cu 1 5.384151 5.384151 0.231699 -0.000000
196 Cu 1 5.385004 5.385004 0.229991 -0.000000
197 O 2 3.229928 3.229928 -0.459856 0.000000
198 O 2 3.231508 3.231508 -0.463016 0.000000
199 Cu 1 5.381423 5.381423 0.237155 -0.000000
200 Cu 1 5.390237 5.390237 0.219526 -0.000000
201 Cu 1 5.382133 5.382133 0.235734 -0.000000
202 Cu 1 5.381354 5.381354 0.237292 -0.000000
203 O 2 3.228271 3.228271 -0.456541 0.000000
204 O 2 3.233761 3.233761 -0.467522 0.000000
205 Cu 1 5.387021 5.387021 0.225958 -0.000000
206 Cu 1 5.386216 5.386216 0.227568 -0.000000
207 Cu 1 5.385340 5.385340 0.229320 -0.000000
208 Cu 1 5.383439 5.383439 0.233123 -0.000000
209 O 2 3.230053 3.230052 -0.460105 0.000000
210 O 2 3.232610 3.232610 -0.465219 0.000000
211 Cu 1 5.384470 5.384470 0.231061 -0.000000
212 Cu 1 5.385208 5.385208 0.229584 0.000000
213 Cu 1 5.381478 5.381478 0.237044 -0.000000
214 Cu 1 5.382903 5.382903 0.234194 -0.000000
215 O 2 3.231696 3.231695 -0.463391 0.000000
216 O 2 3.231251 3.231251 -0.462502 0.000000
217 Cu 1 5.383031 5.383031 0.233938 -0.000000
218 Cu 1 5.385062 5.385062 0.229877 -0.000000
219 Cu 1 5.383801 5.383801 0.232397 -0.000000
220 Cu 1 5.384584 5.384584 0.230832 0.000000
221 O 2 3.230425 3.230425 -0.460851 0.000000
222 O 2 3.234455 3.234455 -0.468910 0.000000
223 Cu 1 5.384313 5.384313 0.231374 0.000000
224 Cu 1 5.382451 5.382451 0.235098 -0.000000
225 Cu 1 5.383260 5.383260 0.233480 -0.000000
226 Cu 1 5.381182 5.381182 0.237637 -0.000000
227 O 2 3.233831 3.233831 -0.467662 0.000000
228 O 2 3.234910 3.234910 -0.469819 0.000000
229 Cu 1 5.380021 5.380021 0.239959 0.000000
230 Cu 1 5.386645 5.386645 0.226709 0.000000
231 Cu 1 5.380087 5.380087 0.239825 -0.000000
232 Cu 1 5.383875 5.383875 0.232251 -0.000000
233 O 2 3.231642 3.231642 -0.463285 0.000000
234 O 2 3.233815 3.233815 -0.467629 0.000000
235 Cu 1 5.378526 5.378526 0.242948 0.000000
236 Cu 1 5.383396 5.383396 0.233207 0.000000
237 Cu 1 5.382375 5.382375 0.235250 -0.000000
238 Cu 1 5.384478 5.384478 0.231044 0.000000
239 O 2 3.231582 3.231582 -0.463164 0.000000
240 O 2 3.232479 3.232479 -0.464959 0.000000
241 Cu 1 5.381730 5.381730 0.236540 0.000000
242 Cu 1 5.381595 5.381595 0.236810 -0.000000
243 Cu 1 5.384039 5.384039 0.231922 -0.000000
244 Cu 1 5.384900 5.384900 0.230201 -0.000000
245 O 2 3.230570 3.230570 -0.461141 0.000000
246 O 2 3.235075 3.235075 -0.470150 0.000000
247 Cu 1 5.381793 5.381793 0.236413 -0.000000
248 Cu 1 5.382737 5.382737 0.234525 -0.000000
249 Cu 1 5.381385 5.381385 0.237229 -0.000000
250 Cu 1 5.384679 5.384679 0.230642 -0.000000
251 O 2 3.233890 3.233890 -0.467780 0.000000
252 O 2 3.232722 3.232722 -0.465445 0.000000
253 Cu 1 5.384359 5.384359 0.231282 0.000000
254 Cu 1 5.382881 5.382881 0.234238 -0.000000
255 Cu 1 5.376574 5.376574 0.246852 -0.000000
256 Cu 1 5.385148 5.385147 0.229705 0.000000
257 O 2 3.232729 3.232729 -0.465458 0.000000
258 O 2 3.234317 3.234317 -0.468634 0.000000
259 Cu 1 5.384894 5.384894 0.230212 -0.000000
260 Cu 1 5.384171 5.384170 0.231659 0.000000
261 Cu 1 5.379930 5.379930 0.240139 -0.000000
262 Cu 1 5.381766 5.381766 0.236469 -0.000000
263 O 2 3.233093 3.233093 -0.466186 0.000000
264 O 2 3.234412 3.234412 -0.468823 0.000000
265 Cu 1 5.384725 5.384725 0.230550 -0.000000
266 Cu 1 5.390416 5.390416 0.219169 -0.000000
267 Cu 1 5.385926 5.385926 0.228148 -0.000000
268 Cu 1 5.377358 5.377358 0.245284 -0.000000
269 O 2 3.231694 3.231693 -0.463387 0.000000
270 O 2 3.230460 3.230460 -0.460919 0.000000
271 Cu 1 5.385867 5.385867 0.228265 -0.000000
272 Cu 1 5.393605 5.393605 0.212790 -0.000000
273 Cu 1 5.385430 5.385430 0.229139 -0.000000
274 Cu 1 5.384708 5.384708 0.230584 -0.000000
275 O 2 3.230853 3.230853 -0.461706 0.000000
276 O 2 3.229357 3.229357 -0.458714 0.000000
277 Cu 1 5.386908 5.386908 0.226184 -0.000000
278 Cu 1 5.383567 5.383567 0.232866 0.000000
279 Cu 1 5.385378 5.385378 0.229244 -0.000000
280 Cu 1 5.381049 5.381049 0.237901 -0.000000
281 O 2 3.231095 3.231095 -0.462190 0.000000
282 O 2 3.230303 3.230303 -0.460606 0.000000
283 Cu 1 5.383620 5.383620 0.232759 -0.000000
284 Cu 1 5.389775 5.389775 0.220450 0.000000
285 Cu 1 5.384955 5.384956 0.230089 -0.000000
286 Cu 1 5.380555 5.380555 0.238891 -0.000000
287 O 2 3.232036 3.232036 -0.464073 0.000000
288 O 2 3.231230 3.231230 -0.462460 0.000000
289 Cu 1 5.379430 5.379430 0.241140 0.000000
290 Cu 1 5.380666 5.380666 0.238669 -0.000000
291 Cu 1 5.387450 5.387450 0.225100 -0.000000
292 Cu 1 5.382913 5.382913 0.234175 -0.000000
293 O 2 3.231068 3.231068 -0.462137 0.000000
294 O 2 3.233387 3.233387 -0.466773 0.000000
295 Cu 1 5.383085 5.383085 0.233830 -0.000000
296 Cu 1 5.383899 5.383899 0.232202 0.000000
297 Cu 1 5.385848 5.385848 0.228304 -0.000000
298 Cu 1 5.384354 5.384354 0.231293 -0.000000
299 O 2 3.233350 3.233350 -0.466699 0.000000
300 O 2 3.234713 3.234713 -0.469427 -0.000000
301 Cu 1 5.383899 5.383899 0.232202 -0.000000
302 Cu 1 5.384046 5.384046 0.231908 -0.000000
303 Cu 1 5.382136 5.382136 0.235728 -0.000000
304 Cu 1 5.381165 5.381165 0.237669 -0.000000
305 O 2 3.232039 3.232039 -0.464078 0.000000
306 O 2 3.235088 3.235088 -0.470175 0.000000
307 Cu 1 5.380393 5.380393 0.239214 -0.000000
308 Cu 1 5.384601 5.384601 0.230798 -0.000000
309 Cu 1 5.386699 5.386699 0.226601 -0.000000
310 Cu 1 5.384257 5.384257 0.231485 -0.000000
311 O 2 3.232290 3.232290 -0.464580 0.000000
312 O 2 3.234497 3.234497 -0.468994 -0.000000
313 Cu 1 5.387129 5.387129 0.225741 -0.000000
314 Cu 1 5.383300 5.383300 0.233399 -0.000000
315 Cu 1 5.383247 5.383247 0.233506 -0.000000
316 Cu 1 5.387845 5.387845 0.224310 -0.000000
317 O 2 3.233880 3.233880 -0.467760 0.000000
318 O 2 3.232308 3.232308 -0.464616 0.000000
319 Cu 1 5.385799 5.385799 0.228402 -0.000000
320 Cu 1 5.384501 5.384501 0.230997 -0.000000
321 Cu 1 5.379890 5.379890 0.240221 -0.000000
322 Cu 1 5.382039 5.382039 0.235922 -0.000000
323 O 2 3.232995 3.232995 -0.465990 0.000000
324 O 2 3.232135 3.232135 -0.464270 0.000000
325 Cu 1 5.383494 5.383494 0.233013 -0.000000
326 Cu 1 5.385028 5.385028 0.229944 -0.000000
327 Cu 1 5.380197 5.380197 0.239607 -0.000000
328 Cu 1 5.384415 5.384415 0.231170 -0.000000
329 O 2 3.233569 3.233569 -0.467138 0.000000
330 O 2 3.231630 3.231630 -0.463260 0.000000
331 Cu 1 5.385564 5.385564 0.228871 0.000000
332 Cu 1 5.385874 5.385874 0.228253 -0.000000
333 Cu 1 5.385350 5.385350 0.229299 -0.000000
334 Cu 1 5.382131 5.382131 0.235738 -0.000000
335 O 2 3.232103 3.232103 -0.464205 -0.000000
336 O 2 3.231999 3.231999 -0.463997 0.000000
337 Cu 1 5.384394 5.384394 0.231213 0.000000
338 Cu 1 5.381241 5.381241 0.237517 0.000000
339 Cu 1 5.379522 5.379522 0.240955 -0.000000
340 Cu 1 5.382552 5.382552 0.234896 -0.000000
341 O 2 3.232775 3.232775 -0.465549 0.000000
342 O 2 3.233470 3.233470 -0.466940 0.000000
343 Cu 1 5.383451 5.383451 0.233097 0.000000
344 Cu 1 5.383020 5.383020 0.233959 0.000000
345 Cu 1 5.381888 5.381888 0.236223 0.000000
346 Cu 1 5.381685 5.381685 0.236630 -0.000000
347 O 2 3.233474 3.233474 -0.466948 0.000000
348 O 2 3.233848 3.233848 -0.467695 0.000000
349 Cu 1 5.382738 5.382738 0.234524 0.000000
350 Cu 1 5.379877 5.379877 0.240246 0.000000
351 Cu 1 5.382196 5.382196 0.235608 -0.000000
352 Cu 1 5.382074 5.382074 0.235851 0.000000
353 O 2 3.236240 3.236240 -0.472479 -0.000000
354 O 2 3.232834 3.232834 -0.465667 0.000000
355 Cu 1 5.385756 5.385756 0.228489 -0.000000
356 Cu 1 5.382617 5.382617 0.234766 -0.000000
357 Cu 1 5.377796 5.377796 0.244409 0.000000
358 Cu 1 5.384777 5.384777 0.230447 -0.000000
359 O 2 3.233472 3.233472 -0.466943 0.000000
360 O 2 3.233927 3.233927 -0.467854 0.000000
361 Cu 1 5.382381 5.382381 0.235238 -0.000000
362 Cu 1 5.386538 5.386538 0.226924 -0.000000
363 Cu 1 5.384805 5.384805 0.230390 -0.000000
364 Cu 1 5.381288 5.381288 0.237424 -0.000000
365 O 2 3.232981 3.232981 -0.465963 0.000000
366 O 2 3.232509 3.232509 -0.465018 0.000000
367 Cu 1 5.380366 5.380366 0.239268 -0.000000
368 Cu 1 5.383052 5.383052 0.233895 0.000000
369 Cu 1 5.382461 5.382461 0.235078 0.000000
370 Cu 1 5.378812 5.378812 0.242375 -0.000000
371 O 2 3.235084 3.235084 -0.470168 0.000000
372 O 2 3.233915 3.233915 -0.467831 0.000000
373 Cu 1 5.378594 5.378594 0.242812 -0.000000
374 Cu 1 5.385060 5.385060 0.229879 0.000000
375 Cu 1 5.383391 5.383391 0.233219 -0.000000
376 Cu 1 5.379787 5.379787 0.240426 -0.000000
377 O 2 3.233147 3.233147 -0.466293 0.000000
378 O 2 3.233970 3.233970 -0.467940 0.000000
379 Cu 1 5.381517 5.381517 0.236966 -0.000000
380 Cu 1 5.383678 5.383678 0.232644 0.000000
381 Cu 1 5.382953 5.382953 0.234093 -0.000000
382 Cu 1 5.379107 5.379107 0.241785 -0.000000
383 O 2 3.233425 3.233425 -0.466850 0.000000
384 O 2 3.231122 3.231122 -0.462243 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.373
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.688 5.688 -0.000 -0.377
4 Cu 1 11.000 5.688 5.688 -0.000 -0.376
5 O 2 6.000 2.623 2.623 0.000 0.754
6 O 2 6.000 2.624 2.624 0.000 0.753
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.688 5.688 -0.000 -0.376
9 Cu 1 11.000 5.689 5.689 -0.000 -0.377
10 Cu 1 11.000 5.687 5.687 0.000 -0.375
11 O 2 6.000 2.623 2.623 0.000 0.753
12 O 2 6.000 2.624 2.624 0.000 0.752
13 Cu 1 11.000 5.688 5.688 0.000 -0.376
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.624 2.624 0.000 0.752
18 O 2 6.000 2.624 2.624 0.000 0.753
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.690 5.690 0.000 -0.379
21 Cu 1 11.000 5.687 5.687 0.000 -0.375
22 Cu 1 11.000 5.688 5.688 0.000 -0.375
23 O 2 6.000 2.624 2.624 0.000 0.752
24 O 2 6.000 2.624 2.624 0.000 0.753
25 Cu 1 11.000 5.689 5.689 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.377
27 Cu 1 11.000 5.689 5.689 -0.000 -0.378
28 Cu 1 11.000 5.687 5.687 0.000 -0.373
29 O 2 6.000 2.623 2.623 0.000 0.753
30 O 2 6.000 2.623 2.623 -0.000 0.754
31 Cu 1 11.000 5.688 5.688 -0.000 -0.376
32 Cu 1 11.000 5.688 5.688 -0.000 -0.377
33 Cu 1 11.000 5.689 5.689 -0.000 -0.377
34 Cu 1 11.000 5.687 5.687 -0.000 -0.374
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 -0.000 0.755
37 Cu 1 11.000 5.688 5.688 -0.000 -0.376
38 Cu 1 11.000 5.689 5.689 -0.000 -0.377
39 Cu 1 11.000 5.687 5.687 -0.000 -0.374
40 Cu 1 11.000 5.688 5.688 -0.000 -0.376
41 O 2 6.000 2.623 2.623 0.000 0.754
42 O 2 6.000 2.623 2.623 0.000 0.753
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.377
45 Cu 1 11.000 5.688 5.688 0.000 -0.376
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.623 2.623 0.000 0.753
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.688 5.688 -0.000 -0.376
51 Cu 1 11.000 5.689 5.689 -0.000 -0.377
52 Cu 1 11.000 5.688 5.688 -0.000 -0.377
53 O 2 6.000 2.623 2.623 0.000 0.754
54 O 2 6.000 2.624 2.624 0.000 0.752
55 Cu 1 11.000 5.688 5.688 -0.000 -0.376
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.753
60 O 2 6.000 2.624 2.624 -0.000 0.753
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.688 5.688 -0.000 -0.377
63 Cu 1 11.000 5.688 5.688 -0.000 -0.377
64 Cu 1 11.000 5.688 5.688 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.752
66 O 2 6.000 2.624 2.624 -0.000 0.752
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.689 5.689 -0.000 -0.379
69 Cu 1 11.000 5.687 5.687 0.000 -0.373
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.623 2.623 -0.000 0.753
72 O 2 6.000 2.623 2.623 -0.000 0.754
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.624 2.624 0.000 0.752
78 O 2 6.000 2.624 2.624 -0.000 0.752
79 Cu 1 11.000 5.689 5.689 -0.000 -0.378
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.377
82 Cu 1 11.000 5.689 5.689 -0.000 -0.377
83 O 2 6.000 2.624 2.624 0.000 0.752
84 O 2 6.000 2.624 2.624 -0.000 0.752
85 Cu 1 11.000 5.688 5.688 0.000 -0.375
86 Cu 1 11.000 5.688 5.688 -0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.376
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.624 2.624 0.000 0.753
90 O 2 6.000 2.624 2.624 0.000 0.753
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.686 5.686 -0.000 -0.371
93 Cu 1 11.000 5.688 5.688 -0.000 -0.376
94 Cu 1 11.000 5.688 5.688 0.000 -0.375
95 O 2 6.000 2.624 2.624 0.000 0.752
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.687 5.687 0.000 -0.375
98 Cu 1 11.000 5.686 5.686 0.000 -0.372
99 Cu 1 11.000 5.689 5.689 -0.000 -0.379
100 Cu 1 11.000 5.688 5.688 -0.000 -0.377
101 O 2 6.000 2.624 2.624 -0.000 0.753
102 O 2 6.000 2.624 2.624 0.000 0.752
103 Cu 1 11.000 5.689 5.689 -0.000 -0.377
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 -0.000 -0.377
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.753
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.687 5.687 0.000 -0.375
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.688 5.688 -0.000 -0.376
113 O 2 6.000 2.624 2.624 0.000 0.753
114 O 2 6.000 2.623 2.623 -0.000 0.754
115 Cu 1 11.000 5.688 5.688 0.000 -0.376
116 Cu 1 11.000 5.688 5.688 -0.000 -0.376
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.688 5.688 -0.000 -0.376
119 O 2 6.000 2.623 2.623 -0.000 0.754
120 O 2 6.000 2.624 2.624 0.000 0.753
121 Cu 1 11.000 5.689 5.689 0.000 -0.377
122 Cu 1 11.000 5.688 5.688 0.000 -0.375
123 Cu 1 11.000 5.688 5.688 0.000 -0.376
124 Cu 1 11.000 5.685 5.685 0.000 -0.369
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.688 5.688 0.000 -0.376
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.377
130 Cu 1 11.000 5.689 5.689 -0.000 -0.377
131 O 2 6.000 2.624 2.624 0.000 0.753
132 O 2 6.000 2.624 2.624 -0.000 0.752
133 Cu 1 11.000 5.688 5.688 -0.000 -0.375
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.377
136 Cu 1 11.000 5.688 5.688 0.000 -0.377
137 O 2 6.000 2.624 2.624 0.000 0.751
138 O 2 6.000 2.624 2.624 0.000 0.752
139 Cu 1 11.000 5.687 5.687 0.000 -0.375
140 Cu 1 11.000 5.687 5.687 0.000 -0.375
141 Cu 1 11.000 5.686 5.686 0.000 -0.373
142 Cu 1 11.000 5.688 5.688 -0.000 -0.376
143 O 2 6.000 2.624 2.624 0.000 0.752
144 O 2 6.000 2.623 2.623 0.000 0.755
145 Cu 1 11.000 5.688 5.688 0.000 -0.376
146 Cu 1 11.000 5.688 5.688 -0.000 -0.376
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.372
149 O 2 6.000 2.624 2.624 0.000 0.752
150 O 2 6.000 2.623 2.623 0.000 0.753
151 Cu 1 11.000 5.688 5.688 0.000 -0.375
152 Cu 1 11.000 5.687 5.687 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.377
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.624 2.624 -0.000 0.751
156 O 2 6.000 2.623 2.623 -0.000 0.753
157 Cu 1 11.000 5.687 5.687 -0.000 -0.374
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.687 5.687 0.000 -0.374
160 Cu 1 11.000 5.690 5.690 -0.000 -0.379
161 O 2 6.000 2.624 2.624 -0.000 0.753
162 O 2 6.000 2.624 2.624 0.000 0.751
163 Cu 1 11.000 5.688 5.688 0.000 -0.377
164 Cu 1 11.000 5.688 5.688 -0.000 -0.375
165 Cu 1 11.000 5.686 5.686 0.000 -0.371
166 Cu 1 11.000 5.687 5.687 -0.000 -0.374
167 O 2 6.000 2.624 2.624 0.000 0.752
168 O 2 6.000 2.624 2.624 0.000 0.752
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.624 2.624 0.000 0.752
174 O 2 6.000 2.624 2.624 0.000 0.752
175 Cu 1 11.000 5.689 5.689 -0.000 -0.377
176 Cu 1 11.000 5.689 5.689 -0.000 -0.379
177 Cu 1 11.000 5.690 5.690 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.379
179 O 2 6.000 2.624 2.624 -0.000 0.752
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.377
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.379
185 O 2 6.000 2.623 2.623 -0.000 0.753
186 O 2 6.000 2.624 2.624 -0.000 0.753
187 Cu 1 11.000 5.689 5.689 -0.000 -0.378
188 Cu 1 11.000 5.687 5.687 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.624 2.624 -0.000 0.752
192 O 2 6.000 2.624 2.624 0.000 0.753
193 Cu 1 11.000 5.688 5.688 0.000 -0.376
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.379
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.754
198 O 2 6.000 2.623 2.623 0.000 0.754
199 Cu 1 11.000 5.689 5.689 -0.000 -0.377
200 Cu 1 11.000 5.689 5.689 -0.000 -0.379
201 Cu 1 11.000 5.688 5.688 -0.000 -0.377
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.623 2.623 0.000 0.755
204 O 2 6.000 2.624 2.624 0.000 0.752
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.377
209 O 2 6.000 2.623 2.623 0.000 0.753
210 O 2 6.000 2.624 2.624 0.000 0.753
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.685 5.685 0.000 -0.370
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.377
215 O 2 6.000 2.623 2.623 0.000 0.754
216 O 2 6.000 2.623 2.623 0.000 0.753
217 Cu 1 11.000 5.688 5.688 0.000 -0.377
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.688 5.688 -0.000 -0.376
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.624 2.624 0.000 0.752
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.688 5.688 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.376
227 O 2 6.000 2.624 2.624 -0.000 0.752
228 O 2 6.000 2.624 2.624 0.000 0.752
229 Cu 1 11.000 5.688 5.688 -0.000 -0.376
230 Cu 1 11.000 5.688 5.688 -0.000 -0.377
231 Cu 1 11.000 5.688 5.688 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.753
234 O 2 6.000 2.624 2.624 0.000 0.752
235 Cu 1 11.000 5.687 5.687 0.000 -0.374
236 Cu 1 11.000 5.687 5.687 0.000 -0.374
237 Cu 1 11.000 5.688 5.688 0.000 -0.375
238 Cu 1 11.000 5.688 5.688 0.000 -0.375
239 O 2 6.000 2.624 2.624 0.000 0.753
240 O 2 6.000 2.624 2.624 0.000 0.752
241 Cu 1 11.000 5.688 5.688 0.000 -0.375
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.688 5.688 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.754
246 O 2 6.000 2.624 2.624 0.000 0.752
247 Cu 1 11.000 5.688 5.688 -0.000 -0.377
248 Cu 1 11.000 5.688 5.688 -0.000 -0.376
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.379
251 O 2 6.000 2.624 2.624 0.000 0.752
252 O 2 6.000 2.623 2.623 0.000 0.753
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.686 5.686 0.000 -0.372
256 Cu 1 11.000 5.689 5.689 0.000 -0.379
257 O 2 6.000 2.623 2.623 0.000 0.754
258 O 2 6.000 2.624 2.624 -0.000 0.751
259 Cu 1 11.000 5.689 5.689 -0.000 -0.377
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.376
263 O 2 6.000 2.623 2.623 -0.000 0.753
264 O 2 6.000 2.624 2.624 -0.000 0.752
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.371
269 O 2 6.000 2.623 2.623 0.000 0.753
270 O 2 6.000 2.623 2.623 0.000 0.754
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.754
276 O 2 6.000 2.623 2.623 0.000 0.753
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.688 5.688 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.377
281 O 2 6.000 2.623 2.623 -0.000 0.754
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.686 5.686 -0.000 -0.372
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.623 2.623 0.000 0.754
288 O 2 6.000 2.623 2.623 -0.000 0.754
289 Cu 1 11.000 5.687 5.687 0.000 -0.375
290 Cu 1 11.000 5.686 5.686 0.000 -0.372
291 Cu 1 11.000 5.688 5.688 -0.000 -0.376
292 Cu 1 11.000 5.688 5.688 -0.000 -0.376
293 O 2 6.000 2.624 2.624 0.000 0.752
294 O 2 6.000 2.623 2.623 -0.000 0.754
295 Cu 1 11.000 5.690 5.690 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.377
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.689 5.689 -0.000 -0.379
299 O 2 6.000 2.624 2.624 -0.000 0.752
300 O 2 6.000 2.624 2.624 -0.000 0.752
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.689 5.689 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.377
305 O 2 6.000 2.623 2.623 0.000 0.754
306 O 2 6.000 2.624 2.624 -0.000 0.751
307 Cu 1 11.000 5.689 5.689 -0.000 -0.377
308 Cu 1 11.000 5.689 5.689 -0.000 -0.379
309 Cu 1 11.000 5.689 5.689 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.624 2.624 0.000 0.752
312 O 2 6.000 2.624 2.624 -0.000 0.752
313 Cu 1 11.000 5.690 5.690 -0.000 -0.379
314 Cu 1 11.000 5.689 5.689 -0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.378
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.624 2.624 -0.000 0.753
318 O 2 6.000 2.624 2.624 -0.000 0.753
319 Cu 1 11.000 5.688 5.688 -0.000 -0.376
320 Cu 1 11.000 5.689 5.689 -0.000 -0.379
321 Cu 1 11.000 5.687 5.687 0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.376
323 O 2 6.000 2.623 2.623 0.000 0.754
324 O 2 6.000 2.623 2.623 -0.000 0.753
325 Cu 1 11.000 5.687 5.687 -0.000 -0.375
326 Cu 1 11.000 5.688 5.688 0.000 -0.375
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.376
329 O 2 6.000 2.623 2.623 -0.000 0.753
330 O 2 6.000 2.623 2.623 -0.000 0.754
331 Cu 1 11.000 5.689 5.689 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 0.000 -0.376
333 Cu 1 11.000 5.689 5.689 -0.000 -0.378
334 Cu 1 11.000 5.688 5.688 -0.000 -0.377
335 O 2 6.000 2.624 2.624 -0.000 0.752
336 O 2 6.000 2.624 2.624 -0.000 0.753
337 Cu 1 11.000 5.688 5.688 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.688 5.688 -0.000 -0.377
341 O 2 6.000 2.623 2.623 0.000 0.754
342 O 2 6.000 2.624 2.624 0.000 0.752
343 Cu 1 11.000 5.686 5.686 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.686 5.686 0.000 -0.373
347 O 2 6.000 2.623 2.623 0.000 0.753
348 O 2 6.000 2.624 2.624 0.000 0.753
349 Cu 1 11.000 5.688 5.688 0.000 -0.376
350 Cu 1 11.000 5.685 5.685 0.000 -0.370
351 Cu 1 11.000 5.687 5.687 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.625 2.625 -0.000 0.751
354 O 2 6.000 2.624 2.624 0.000 0.753
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.753
360 O 2 6.000 2.624 2.624 -0.000 0.752
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.377
363 Cu 1 11.000 5.688 5.688 -0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.375
365 O 2 6.000 2.624 2.624 0.000 0.753
366 O 2 6.000 2.624 2.624 -0.000 0.751
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 -0.000 -0.374
370 Cu 1 11.000 5.686 5.686 0.000 -0.372
371 O 2 6.000 2.624 2.624 0.000 0.751
372 O 2 6.000 2.623 2.623 0.000 0.753
373 Cu 1 11.000 5.687 5.687 0.000 -0.374
374 Cu 1 11.000 5.685 5.685 0.000 -0.370
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.688 5.688 0.000 -0.377
377 O 2 6.000 2.624 2.624 0.000 0.753
378 O 2 6.000 2.624 2.624 0.000 0.752
379 Cu 1 11.000 5.687 5.687 0.000 -0.374
380 Cu 1 11.000 5.683 5.683 0.000 -0.367
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.624 2.624 0.000 0.752
384 O 2 6.000 2.623 2.623 0.000 0.754
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.725
28 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.725
139 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.725
145 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.725
159 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.725
202 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.725
230 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.725
232 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.725
290 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.725
325 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.663415526485551
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -14340.6634155265
Internal Pressure [bar] = -334.4070562880
Real energy change = 0.0131481254
Predicted change in energy = -0.0001633054
Scaling factor = 0.0000000000
Step size = 0.0095476858
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1883.166
Convergence check :
Max. step size = 0.0095476858
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0006397019
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0017369446
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0002668252
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -434.4070562880
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume [angstrom^3]: 4822.248
CELL| Vector a [angstrom]: 16.893 0.000 0.000 |a| = 16.893
CELL| Vector b [angstrom]: -0.002 16.897 0.000 |b| = 16.897
CELL| Vector c [angstrom]: 0.003 0.000 16.893 |c| = 16.893
CELL| Angle (b,c), alpha [degree]: 89.999
CELL| Angle (a,c), beta [degree]: 89.989
CELL| Angle (a,b), gamma [degree]: 90.005
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3229E-02 Volume (a.u.^3) 32542.1436
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 18
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32542.1436
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 19
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8719E-01 Volume (a.u.^3) 32542.1436
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 20
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5085 Volume (a.u.^3) 32542.1436
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 18
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 19
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 20
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 12.9 0.00003041 -14340.6496985082 -1.43E+04
2 OT LS 0.13E-01 5.6 -14340.6301961303
3 OT CG 0.13E-01 13.0 0.00003005 -14340.6480595179 1.64E-03
4 OT LS 0.11E-02 5.7 -14340.6464745975
5 OT CG 0.11E-02 13.1 0.00003002 -14340.6479217977 1.38E-04
6 OT LS 0.97E-04 5.6 -14340.6477844731
7 OT CG 0.97E-04 12.8 0.00003002 -14340.6479098315 1.20E-05
8 OT LS 0.85E-05 5.6 -14340.6478978684
9 OT CG 0.85E-05 12.9 0.00003002 -14340.6479087888 1.04E-06
10 OT LS 0.74E-06 5.5 -14340.6479077461
11 OT CG 0.74E-06 13.2 0.00003002 -14340.6479086979 9.09E-08
12 OT LS 0.64E-07 5.5 -14340.6479086071
13 OT CG 0.64E-07 12.9 0.00003002 -14340.6479086900 7.92E-09
14 OT LS 0.56E-08 5.5 -14340.6479086821
15 OT CG 0.56E-08 12.9 0.00003002 -14340.6479086893 6.89E-10
16 OT LS 0.49E-09 5.5 -14340.6479086886
17 OT CG 0.49E-09 12.8 0.00003002 -14340.6479086893 6.18E-11
18 OT LS 0.97E-09 5.6 -14340.6479086892
19 OT CG 0.97E-09 12.8 0.00003002 -14340.6479086892 1.20E-10
20 OT LS 0.85E-10 5.5 -14340.6479086890
21 OT CG 0.85E-10 12.9 0.00003002 -14340.6479086891 9.09E-12
22 OT LS 0.17E-09 5.5 -14340.6479086891
23 OT CG 0.17E-09 12.8 0.00003002 -14340.6479086891 2.18E-11
24 OT LS 0.34E-09 5.6 -14340.6479086891
25 OT CG 0.34E-09 12.8 0.00003002 -14340.6479086891 4.00E-11
26 OT LS 0.68E-09 5.5 -14340.6479086890
27 OT CG 0.68E-09 12.8 0.00003002 -14340.6479086890 8.37E-11
28 OT LS 0.14E-08 5.5 -14340.6479086889
29 OT CG 0.14E-08 12.8 0.00003002 -14340.6479086888 1.67E-10
30 OT LS 0.12E-09 5.5 -14340.6479086887
31 OT CG 0.12E-09 12.8 0.00003002 -14340.6479086888 1.46E-11
32 OT LS 0.24E-09 5.5 -14340.6479086888
33 OT CG 0.24E-09 12.8 0.00003002 -14340.6479086888 2.91E-11
34 OT LS 0.47E-09 5.6 -14340.6479086888
35 OT CG 0.47E-09 12.8 0.00003002 -14340.6479086887 6.00E-11
36 OT LS 0.95E-09 5.5 -14340.6479086887
37 OT CG 0.95E-09 12.8 0.00003002 -14340.6479086886 1.16E-10
38 OT LS 0.82E-10 5.5 -14340.6479086885
39 OT CG 0.82E-10 13.1 0.00003002 -14340.6479086886 9.09E-12
40 OT LS 0.16E-09 5.5 -14340.6479086886
41 OT CG 0.16E-09 12.8 0.00003002 -14340.6479086886 2.00E-11
42 OT LS 0.33E-09 5.6 -14340.6479086886
43 OT CG 0.33E-09 12.8 0.00003002 -14340.6479086885 4.00E-11
44 OT LS 0.66E-09 5.6 -14340.6479086885
45 OT CG 0.66E-09 12.8 0.00003002 -14340.6479086885 8.37E-11
46 OT LS 0.13E-08 5.5 -14340.6479086884
47 OT CG 0.13E-08 12.8 0.00003002 -14340.6479086883 1.62E-10
48 OT LS 0.11E-09 5.5 -14340.6479086881
49 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086883 1.09E-11
50 OT LS 0.23E-09 5.5 -14340.6479086883
51 OT CG 0.23E-09 12.8 0.00003002 -14340.6479086883 3.09E-11
52 OT LS 0.46E-09 5.5 -14340.6479086882
53 OT CG 0.46E-09 12.9 0.00003002 -14340.6479086882 5.82E-11
54 OT LS 0.92E-09 5.6 -14340.6479086881
55 OT CG 0.92E-09 12.9 0.00003002 -14340.6479086881 1.15E-10
56 OT LS 0.81E-10 5.5 -14340.6479086880
57 OT CG 0.81E-10 12.8 0.00003002 -14340.6479086881 9.09E-12
58 OT LS 0.16E-09 5.5 -14340.6479086881
59 OT CG 0.16E-09 12.9 0.00003002 -14340.6479086881 2.00E-11
60 OT LS 0.33E-09 5.5 -14340.6479086880
61 OT CG 0.33E-09 12.8 0.00003002 -14340.6479086880 3.82E-11
62 OT LS 0.65E-09 5.5 -14340.6479086880
63 OT CG 0.65E-09 13.0 0.00003002 -14340.6479086879 8.00E-11
64 OT LS 0.13E-08 5.6 -14340.6479086879
65 OT CG 0.13E-08 12.9 0.00003002 -14340.6479086878 1.62E-10
66 OT LS 0.11E-09 5.5 -14340.6479086876
67 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086878 1.27E-11
68 OT LS 0.23E-09 5.5 -14340.6479086877
69 OT CG 0.23E-09 12.8 0.00003002 -14340.6479086877 2.73E-11
70 OT LS 0.45E-09 5.5 -14340.6479086877
71 OT CG 0.45E-09 12.8 0.00003002 -14340.6479086877 5.82E-11
72 OT LS 0.91E-09 5.5 -14340.6479086876
73 OT CG 0.91E-09 12.9 0.00003002 -14340.6479086876 1.09E-10
74 OT LS 0.77E-10 5.6 -14340.6479086874
75 OT CG 0.77E-10 13.0 0.00003002 -14340.6479086876 1.09E-11
76 OT LS 0.15E-09 5.5 -14340.6479086875
77 OT CG 0.15E-09 12.9 0.00003002 -14340.6479086875 2.00E-11
78 OT LS 0.31E-09 5.5 -14340.6479086875
79 OT CG 0.31E-09 12.8 0.00003002 -14340.6479086875 3.82E-11
80 OT LS 0.62E-09 5.5 -14340.6479086875
81 OT CG 0.62E-09 12.8 0.00003002 -14340.6479086874 7.64E-11
82 OT LS 0.12E-08 5.6 -14340.6479086873
83 OT CG 0.12E-08 13.0 0.00003002 -14340.6479086873 1.51E-10
84 OT LS 0.11E-09 5.7 -14340.6479086871
85 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086873 1.27E-11
86 OT LS 0.21E-09 5.5 -14340.6479086872
87 OT CG 0.21E-09 12.8 0.00003002 -14340.6479086872 2.73E-11
88 OT LS 0.42E-09 5.5 -14340.6479086872
89 OT CG 0.42E-09 12.8 0.00003002 -14340.6479086872 5.28E-11
90 OT LS 0.84E-09 5.5 -14340.6479086871
91 OT CG 0.84E-09 12.8 0.00003002 -14340.6479086871 1.02E-10
92 OT LS 0.73E-10 5.6 -14340.6479086870
93 OT CG 0.73E-10 13.0 0.00003002 -14340.6479086871 1.09E-11
94 OT LS 0.15E-09 5.6 -14340.6479086871
95 OT CG 0.15E-09 12.8 0.00003002 -14340.6479086870 1.64E-11
96 OT LS 0.29E-09 5.6 -14340.6479086870
97 OT CG 0.29E-09 12.8 0.00003002 -14340.6479086870 3.64E-11
98 OT LS 0.58E-09 5.5 -14340.6479086870
99 OT CG 0.58E-09 12.9 0.00003002 -14340.6479086869 7.28E-11
100 OT LS 0.12E-08 5.5 -14340.6479086869
101 OT CG 0.12E-08 12.8 0.00003002 -14340.6479086868 1.44E-10
102 OT LS 0.10E-09 5.5 -14340.6479086867
103 OT CG 0.10E-09 13.0 0.00003002 -14340.6479086868 1.27E-11
104 OT LS 0.20E-09 5.5 -14340.6479086868
105 OT CG 0.20E-09 12.9 0.00003002 -14340.6479086868 2.55E-11
106 OT LS 0.40E-09 5.5 -14340.6479086867
107 OT CG 0.40E-09 12.8 0.00003002 -14340.6479086867 4.73E-11
108 OT LS 0.81E-09 5.5 -14340.6479086867
109 OT CG 0.81E-09 12.8 0.00003002 -14340.6479086866 9.82E-11
110 OT LS 0.16E-08 5.5 -14340.6479086865
111 OT CG 0.16E-08 12.7 0.00003002 -14340.6479086864 2.00E-10
112 OT LS 0.14E-09 5.6 -14340.6479086862
113 OT CG 0.14E-09 13.0 0.00003002 -14340.6479086864 1.82E-11
114 OT LS 0.28E-09 5.5 -14340.6479086864
115 OT CG 0.28E-09 12.9 0.00003002 -14340.6479086864 3.46E-11
116 OT LS 0.56E-09 5.5 -14340.6479086863
117 OT CG 0.56E-09 12.8 0.00003002 -14340.6479086863 6.91E-11
118 OT LS 0.11E-08 5.5 -14340.6479086862
119 OT CG 0.11E-08 12.9 0.00003002 -14340.6479086862 1.36E-10
120 OT LS 0.98E-10 5.5 -14340.6479086860
121 OT CG 0.98E-10 12.8 0.00003002 -14340.6479086861 1.09E-11
122 OT LS 0.20E-09 5.5 -14340.6479086861
123 OT CG 0.20E-09 13.0 0.00003002 -14340.6479086861 2.73E-11
124 OT LS 0.39E-09 5.5 -14340.6479086861
125 OT CG 0.39E-09 12.9 0.00003002 -14340.6479086861 4.73E-11
126 OT LS 0.79E-09 5.5 -14340.6479086860
127 OT CG 0.79E-09 12.8 0.00003002 -14340.6479086860 9.46E-11
128 OT LS 0.16E-08 5.6 -14340.6479086859
129 OT CG 0.16E-08 12.8 0.00003002 -14340.6479086858 1.96E-10
130 OT LS 0.14E-09 5.5 -14340.6479086856
131 OT CG 0.14E-09 12.8 0.00003002 -14340.6479086858 1.64E-11
132 OT LS 0.27E-09 5.5 -14340.6479086857
133 OT CG 0.27E-09 12.9 0.00003002 -14340.6479086857 3.27E-11
134 OT LS 0.55E-09 5.5 -14340.6479086857
135 OT CG 0.55E-09 13.0 0.00003002 -14340.6479086857 6.91E-11
136 OT LS 0.11E-08 5.5 -14340.6479086856
137 OT CG 0.11E-08 12.8 0.00003002 -14340.6479086855 1.36E-10
138 OT LS 0.97E-10 5.6 -14340.6479086854
139 OT CG 0.97E-10 12.8 0.00003002 -14340.6479086855 1.09E-11
140 OT LS 0.19E-09 5.5 -14340.6479086855
141 OT CG 0.19E-09 12.8 0.00003002 -14340.6479086855 2.36E-11
142 OT LS 0.39E-09 5.5 -14340.6479086855
143 OT CG 0.39E-09 12.9 0.00003002 -14340.6479086854 4.73E-11
144 OT LS 0.78E-09 5.5 -14340.6479086854
145 OT CG 0.78E-09 13.0 0.00003002 -14340.6479086853 9.64E-11
146 OT LS 0.16E-08 5.5 -14340.6479086852
147 OT CG 0.16E-08 12.8 0.00003002 -14340.6479086852 1.93E-10
148 OT LS 0.14E-09 5.5 -14340.6479086850
149 OT CG 0.14E-09 12.8 0.00003002 -14340.6479086851 1.46E-11
150 OT LS 0.27E-09 5.6 -14340.6479086851
151 OT CG 0.27E-09 12.8 0.00003002 -14340.6479086851 3.46E-11
152 OT LS 0.54E-09 5.5 -14340.6479086851
153 OT CG 0.54E-09 12.9 0.00003002 -14340.6479086850 6.73E-11
154 OT LS 0.11E-08 5.6 -14340.6479086850
155 OT CG 0.11E-08 13.0 0.00003002 -14340.6479086849 1.33E-10
156 OT LS 0.94E-10 5.5 -14340.6479086848
157 OT CG 0.94E-10 12.8 0.00003002 -14340.6479086849 1.27E-11
158 OT LS 0.19E-09 5.5 -14340.6479086849
159 OT CG 0.19E-09 12.8 0.00003002 -14340.6479086849 2.18E-11
160 OT LS 0.38E-09 5.5 -14340.6479086848
161 OT CG 0.38E-09 12.8 0.00003002 -14340.6479086848 4.73E-11
162 OT LS 0.75E-09 5.5 -14340.6479086848
163 OT CG 0.75E-09 12.8 0.00003002 -14340.6479086847 9.09E-11
164 OT LS 0.15E-08 5.6 -14340.6479086846
165 OT CG 0.15E-08 12.9 0.00003002 -14340.6479086845 1.87E-10
166 OT LS 0.13E-09 5.5 -14340.6479086844
167 OT CG 0.13E-09 12.8 0.00003002 -14340.6479086845 1.64E-11
168 OT LS 0.26E-09 5.5 -14340.6479086845
169 OT CG 0.26E-09 12.8 0.00003002 -14340.6479086845 3.09E-11
170 OT LS 0.52E-09 5.5 -14340.6479086845
171 OT CG 0.52E-09 12.8 0.00003002 -14340.6479086844 6.55E-11
172 OT LS 0.10E-08 5.5 -14340.6479086844
173 OT CG 0.10E-08 12.9 0.00003002 -14340.6479086843 1.27E-10
174 OT LS 0.90E-10 5.5 -14340.6479086842
175 OT CG 0.90E-10 12.9 0.00003002 -14340.6479086843 1.27E-11
176 OT LS 0.18E-09 5.6 -14340.6479086843
177 OT CG 0.18E-09 12.8 0.00003002 -14340.6479086843 2.36E-11
178 OT LS 0.36E-09 5.5 -14340.6479086842
179 OT CG 0.36E-09 12.8 0.00003002 -14340.6479086842 4.18E-11
180 OT LS 0.72E-09 5.6 -14340.6479086842
181 OT CG 0.72E-09 12.8 0.00003002 -14340.6479086841 8.91E-11
182 OT LS 0.14E-08 5.5 -14340.6479086840
183 OT CG 0.14E-08 12.9 0.00003002 -14340.6479086840 1.76E-10
184 OT LS 0.12E-09 5.6 -14340.6479086838
185 OT CG 0.12E-09 12.8 0.00003002 -14340.6479086839 1.64E-11
186 OT LS 0.25E-09 5.7 -14340.6479086839
187 OT CG 0.25E-09 12.8 0.00003002 -14340.6479086839 3.09E-11
188 OT LS 0.49E-09 5.6 -14340.6479086839
189 OT CG 0.49E-09 13.0 0.00003002 -14340.6479086838 6.18E-11
190 OT LS 0.99E-09 5.5 -14340.6479086838
191 OT CG 0.99E-09 12.8 0.00003002 -14340.6479086837 1.20E-10
192 OT LS 0.86E-10 5.5 -14340.6479086836
193 OT CG 0.86E-10 13.0 0.00003002 -14340.6479086837 1.09E-11
194 OT LS 0.17E-09 5.6 -14340.6479086837
195 OT CG 0.17E-09 12.9 0.00003002 -14340.6479086837 2.00E-11
196 OT LS 0.34E-09 5.6 -14340.6479086837
197 OT CG 0.34E-09 12.8 0.00003002 -14340.6479086837 4.18E-11
198 OT LS 0.68E-09 5.6 -14340.6479086836
199 OT CG 0.68E-09 12.8 0.00003002 -14340.6479086836 8.73E-11
200 OT LS 0.14E-08 5.5 -14340.6479086835
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995125664 0.0004874336
Core density on regular grids: 3583.9999686466 -0.0000313534
Total charge density on r-space grids: 0.0004560802
Total charge density g-space grids: 0.0004560802
Overlap energy of the core charge distribution: 0.00003128205134
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.27065177920304
Hartree energy: 2736.88727119039186
Exchange-correlation energy: -2446.17459728211225
Dispersion energy: -3.53112201381731
DFT+U energy: 20.36430584558013
Total energy: -14340.64790868348427
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000150028
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.377224 5.377224 0.245552 -0.000000
2 Cu 1 5.384720 5.384720 0.230559 -0.000000
3 Cu 1 5.383214 5.383214 0.233572 -0.000000
4 Cu 1 5.384510 5.384510 0.230981 -0.000000
5 O 2 3.230931 3.230931 -0.461861 0.000000
6 O 2 3.234303 3.234303 -0.468605 0.000000
7 Cu 1 5.383115 5.383115 0.233769 -0.000000
8 Cu 1 5.385080 5.385080 0.229841 -0.000000
9 Cu 1 5.383472 5.383472 0.233056 -0.000000
10 Cu 1 5.378380 5.378380 0.243240 -0.000000
11 O 2 3.233601 3.233601 -0.467202 0.000000
12 O 2 3.234657 3.234657 -0.469313 0.000000
13 Cu 1 5.383034 5.383034 0.233932 -0.000000
14 Cu 1 5.388320 5.388320 0.223359 -0.000000
15 Cu 1 5.383837 5.383837 0.232326 -0.000000
16 Cu 1 5.382211 5.382211 0.235578 -0.000000
17 O 2 3.233929 3.233929 -0.467858 0.000000
18 O 2 3.233511 3.233511 -0.467022 0.000000
19 Cu 1 5.380678 5.380679 0.238643 -0.000000
20 Cu 1 5.388758 5.388758 0.222485 -0.000000
21 Cu 1 5.379948 5.379948 0.240104 -0.000000
22 Cu 1 5.382245 5.382245 0.235511 -0.000000
23 O 2 3.232690 3.232690 -0.465380 0.000000
24 O 2 3.233310 3.233309 -0.466619 0.000000
25 Cu 1 5.385773 5.385773 0.228453 -0.000000
26 Cu 1 5.386679 5.386680 0.226641 -0.000000
27 Cu 1 5.383258 5.383259 0.233483 -0.000000
28 Cu 1 5.381082 5.381082 0.237835 0.000000
29 O 2 3.232692 3.232692 -0.465385 0.000000
30 O 2 3.231690 3.231690 -0.463379 0.000000
31 Cu 1 5.388447 5.388447 0.223107 -0.000000
32 Cu 1 5.383133 5.383133 0.233733 -0.000000
33 Cu 1 5.381080 5.381080 0.237840 -0.000000
34 Cu 1 5.382917 5.382917 0.234166 -0.000000
35 O 2 3.232476 3.232476 -0.464952 0.000000
36 O 2 3.231831 3.231831 -0.463661 0.000000
37 Cu 1 5.388078 5.388078 0.223843 -0.000000
38 Cu 1 5.386279 5.386279 0.227442 -0.000000
39 Cu 1 5.377043 5.377043 0.245915 -0.000000
40 Cu 1 5.384465 5.384465 0.231070 -0.000000
41 O 2 3.231361 3.231361 -0.462722 0.000000
42 O 2 3.232401 3.232401 -0.464801 0.000000
43 Cu 1 5.387205 5.387205 0.225591 0.000000
44 Cu 1 5.387457 5.387457 0.225086 -0.000000
45 Cu 1 5.379770 5.379770 0.240461 -0.000000
46 Cu 1 5.383769 5.383769 0.232462 -0.000000
47 O 2 3.231193 3.231193 -0.462387 0.000000
48 O 2 3.232445 3.232445 -0.464890 0.000000
49 Cu 1 5.389364 5.389364 0.221272 -0.000000
50 Cu 1 5.383812 5.383813 0.232375 -0.000000
51 Cu 1 5.379314 5.379314 0.241372 -0.000000
52 Cu 1 5.383665 5.383665 0.232670 -0.000000
53 O 2 3.230841 3.230841 -0.461682 0.000000
54 O 2 3.235064 3.235064 -0.470128 0.000000
55 Cu 1 5.385071 5.385071 0.229857 -0.000000
56 Cu 1 5.382255 5.382255 0.235490 -0.000000
57 Cu 1 5.379969 5.379969 0.240062 -0.000000
58 Cu 1 5.386758 5.386758 0.226484 -0.000000
59 O 2 3.231695 3.231695 -0.463391 0.000000
60 O 2 3.235203 3.235203 -0.470405 0.000000
61 Cu 1 5.385183 5.385183 0.229634 -0.000000
62 Cu 1 5.384741 5.384741 0.230517 -0.000000
63 Cu 1 5.380124 5.380124 0.239752 -0.000000
64 Cu 1 5.383260 5.383260 0.233479 -0.000000
65 O 2 3.233991 3.233991 -0.467981 0.000000
66 O 2 3.234622 3.234622 -0.469244 0.000000
67 Cu 1 5.389193 5.389193 0.221614 -0.000000
68 Cu 1 5.388735 5.388735 0.222531 -0.000000
69 Cu 1 5.375081 5.375081 0.249839 -0.000000
70 Cu 1 5.385384 5.385384 0.229232 -0.000000
71 O 2 3.230640 3.230640 -0.461281 0.000000
72 O 2 3.231082 3.231082 -0.462164 0.000000
73 Cu 1 5.383792 5.383792 0.232415 -0.000000
74 Cu 1 5.384436 5.384436 0.231128 -0.000000
75 Cu 1 5.383617 5.383617 0.232765 -0.000000
76 Cu 1 5.383790 5.383790 0.232420 -0.000000
77 O 2 3.232359 3.232359 -0.464718 0.000000
78 O 2 3.234285 3.234285 -0.468571 0.000000
79 Cu 1 5.379781 5.379781 0.240437 0.000000
80 Cu 1 5.384237 5.384237 0.231526 -0.000000
81 Cu 1 5.384632 5.384632 0.230736 -0.000000
82 Cu 1 5.383080 5.383080 0.233839 -0.000000
83 O 2 3.234304 3.234304 -0.468608 0.000000
84 O 2 3.236115 3.236115 -0.472231 0.000000
85 Cu 1 5.381344 5.381344 0.237312 -0.000000
86 Cu 1 5.386874 5.386874 0.226252 -0.000000
87 Cu 1 5.381196 5.381196 0.237607 -0.000000
88 Cu 1 5.381486 5.381486 0.237029 -0.000000
89 O 2 3.234268 3.234268 -0.468536 0.000000
90 O 2 3.233837 3.233837 -0.467674 0.000000
91 Cu 1 5.380120 5.380121 0.239759 -0.000000
92 Cu 1 5.385681 5.385681 0.228639 0.000000
93 Cu 1 5.383222 5.383222 0.233557 -0.000000
94 Cu 1 5.382838 5.382838 0.234324 0.000000
95 O 2 3.234138 3.234138 -0.468276 0.000000
96 O 2 3.231261 3.231261 -0.462523 0.000000
97 Cu 1 5.379443 5.379443 0.241115 0.000000
98 Cu 1 5.385698 5.385698 0.228605 0.000000
99 Cu 1 5.385484 5.385484 0.229031 -0.000000
100 Cu 1 5.383526 5.383526 0.232948 -0.000000
101 O 2 3.233585 3.233585 -0.467171 0.000000
102 O 2 3.232595 3.232595 -0.465190 0.000000
103 Cu 1 5.385687 5.385687 0.228626 -0.000000
104 Cu 1 5.385660 5.385660 0.228680 -0.000000
105 Cu 1 5.382258 5.382258 0.235485 -0.000000
106 Cu 1 5.384054 5.384054 0.231892 -0.000000
107 O 2 3.233819 3.233819 -0.467638 -0.000000
108 O 2 3.232733 3.232733 -0.465467 0.000000
109 Cu 1 5.383576 5.383576 0.232847 -0.000000
110 Cu 1 5.382449 5.382449 0.235102 0.000000
111 Cu 1 5.382428 5.382428 0.235144 -0.000000
112 Cu 1 5.382942 5.382942 0.234116 -0.000000
113 O 2 3.234449 3.234449 -0.468898 0.000000
114 O 2 3.232983 3.232983 -0.465965 0.000000
115 Cu 1 5.381209 5.381209 0.237581 -0.000000
116 Cu 1 5.385129 5.385129 0.229742 0.000000
117 Cu 1 5.382121 5.382121 0.235758 -0.000000
118 Cu 1 5.383245 5.383245 0.233511 -0.000000
119 O 2 3.233906 3.233906 -0.467811 0.000000
120 O 2 3.233716 3.233716 -0.467432 0.000000
121 Cu 1 5.385337 5.385337 0.229327 0.000000
122 Cu 1 5.382321 5.382321 0.235358 -0.000000
123 Cu 1 5.382804 5.382804 0.234393 -0.000000
124 Cu 1 5.382831 5.382831 0.234338 0.000000
125 O 2 3.234014 3.234014 -0.468027 -0.000000
126 O 2 3.231737 3.231737 -0.463473 0.000000
127 Cu 1 5.383655 5.383655 0.232690 0.000000
128 Cu 1 5.382525 5.382525 0.234950 -0.000000
129 Cu 1 5.383992 5.383992 0.232016 -0.000000
130 Cu 1 5.384317 5.384317 0.231366 0.000000
131 O 2 3.233835 3.233835 -0.467671 0.000000
132 O 2 3.234389 3.234389 -0.468778 0.000000
133 Cu 1 5.383733 5.383733 0.232534 0.000000
134 Cu 1 5.381701 5.381701 0.236598 -0.000000
135 Cu 1 5.385979 5.385979 0.228043 -0.000000
136 Cu 1 5.382240 5.382240 0.235521 -0.000000
137 O 2 3.235504 3.235504 -0.471007 0.000000
138 O 2 3.234825 3.234825 -0.469650 0.000000
139 Cu 1 5.383275 5.383275 0.233450 0.000000
140 Cu 1 5.384275 5.384275 0.231451 0.000000
141 Cu 1 5.381958 5.381958 0.236083 -0.000000
142 Cu 1 5.385285 5.385285 0.229430 0.000000
143 O 2 3.234461 3.234460 -0.468921 0.000000
144 O 2 3.231860 3.231859 -0.463719 0.000000
145 Cu 1 5.384677 5.384677 0.230646 -0.000000
146 Cu 1 5.382541 5.382541 0.234918 0.000000
147 Cu 1 5.382668 5.382668 0.234663 -0.000000
148 Cu 1 5.384563 5.384562 0.230875 0.000000
149 O 2 3.233931 3.233931 -0.467861 0.000000
150 O 2 3.232444 3.232443 -0.464887 0.000000
151 Cu 1 5.382424 5.382424 0.235153 0.000000
152 Cu 1 5.378374 5.378374 0.243253 -0.000000
153 Cu 1 5.386314 5.386314 0.227372 0.000000
154 Cu 1 5.387182 5.387182 0.225637 -0.000000
155 O 2 3.235711 3.235711 -0.471423 0.000000
156 O 2 3.232431 3.232431 -0.464863 0.000000
157 Cu 1 5.383346 5.383346 0.233307 0.000000
158 Cu 1 5.382881 5.382881 0.234238 0.000000
159 Cu 1 5.380643 5.380643 0.238714 -0.000000
160 Cu 1 5.383415 5.383415 0.233169 -0.000000
161 O 2 3.234895 3.234895 -0.469789 -0.000000
162 O 2 3.234914 3.234914 -0.469828 0.000000
163 Cu 1 5.386936 5.386936 0.226127 0.000000
164 Cu 1 5.383613 5.383613 0.232774 0.000000
165 Cu 1 5.378937 5.378937 0.242125 -0.000000
166 Cu 1 5.383624 5.383624 0.232752 0.000000
167 O 2 3.234313 3.234313 -0.468625 0.000000
168 O 2 3.232996 3.232996 -0.465991 0.000000
169 Cu 1 5.382950 5.382950 0.234100 0.000000
170 Cu 1 5.386790 5.386790 0.226420 0.000000
171 Cu 1 5.378932 5.378932 0.242136 -0.000000
172 Cu 1 5.384072 5.384072 0.231857 -0.000000
173 O 2 3.233845 3.233845 -0.467689 0.000000
174 O 2 3.233310 3.233310 -0.466621 0.000000
175 Cu 1 5.380466 5.380466 0.239069 -0.000000
176 Cu 1 5.385986 5.385986 0.228027 -0.000000
177 Cu 1 5.387278 5.387278 0.225443 -0.000000
178 Cu 1 5.388658 5.388658 0.222685 -0.000000
179 O 2 3.235045 3.235045 -0.470090 0.000000
180 O 2 3.231029 3.231029 -0.462058 0.000000
181 Cu 1 5.385272 5.385272 0.229456 0.000000
182 Cu 1 5.385523 5.385523 0.228953 0.000000
183 Cu 1 5.385291 5.385291 0.229417 -0.000000
184 Cu 1 5.383168 5.383168 0.233665 -0.000000
185 O 2 3.234227 3.234227 -0.468453 0.000000
186 O 2 3.233017 3.233017 -0.466034 0.000000
187 Cu 1 5.383421 5.383421 0.233159 -0.000000
188 Cu 1 5.386551 5.386551 0.226897 0.000000
189 Cu 1 5.378612 5.378612 0.242776 -0.000000
190 Cu 1 5.384281 5.384281 0.231437 -0.000000
191 O 2 3.235259 3.235259 -0.470518 0.000000
192 O 2 3.232651 3.232651 -0.465302 0.000000
193 Cu 1 5.385718 5.385718 0.228564 -0.000000
194 Cu 1 5.385304 5.385304 0.229392 -0.000000
195 Cu 1 5.384741 5.384741 0.230518 -0.000000
196 Cu 1 5.384358 5.384358 0.231284 -0.000000
197 O 2 3.229729 3.229729 -0.459457 0.000000
198 O 2 3.231439 3.231439 -0.462877 0.000000
199 Cu 1 5.381374 5.381374 0.237251 -0.000000
200 Cu 1 5.389978 5.389978 0.220044 -0.000000
201 Cu 1 5.381929 5.381929 0.236143 -0.000000
202 Cu 1 5.382114 5.382114 0.235773 -0.000000
203 O 2 3.228763 3.228763 -0.457526 0.000000
204 O 2 3.233429 3.233429 -0.466858 0.000000
205 Cu 1 5.386760 5.386761 0.226479 -0.000000
206 Cu 1 5.386391 5.386391 0.227218 -0.000000
207 Cu 1 5.385358 5.385358 0.229283 -0.000000
208 Cu 1 5.383680 5.383680 0.232641 -0.000000
209 O 2 3.230362 3.230362 -0.460725 0.000000
210 O 2 3.232156 3.232156 -0.464312 0.000000
211 Cu 1 5.384054 5.384054 0.231892 -0.000000
212 Cu 1 5.384890 5.384890 0.230220 0.000000
213 Cu 1 5.381887 5.381887 0.236227 -0.000000
214 Cu 1 5.383082 5.383083 0.233835 -0.000000
215 O 2 3.231429 3.231429 -0.462858 0.000000
216 O 2 3.231252 3.231252 -0.462505 0.000000
217 Cu 1 5.382891 5.382891 0.234217 -0.000000
218 Cu 1 5.384863 5.384863 0.230273 -0.000000
219 Cu 1 5.383115 5.383115 0.233770 -0.000000
220 Cu 1 5.384178 5.384178 0.231645 0.000000
221 O 2 3.230929 3.230929 -0.461858 0.000000
222 O 2 3.235050 3.235050 -0.470099 0.000000
223 Cu 1 5.383940 5.383940 0.232120 0.000000
224 Cu 1 5.382933 5.382934 0.234133 -0.000000
225 Cu 1 5.383245 5.383245 0.233510 -0.000000
226 Cu 1 5.380858 5.380858 0.238285 -0.000000
227 O 2 3.233909 3.233909 -0.467817 0.000000
228 O 2 3.234941 3.234941 -0.469882 0.000000
229 Cu 1 5.380242 5.380242 0.239515 -0.000000
230 Cu 1 5.386408 5.386408 0.227184 0.000000
231 Cu 1 5.379809 5.379809 0.240382 -0.000000
232 Cu 1 5.384367 5.384367 0.231267 0.000000
233 O 2 3.232105 3.232105 -0.464209 0.000000
234 O 2 3.233929 3.233929 -0.467859 0.000000
235 Cu 1 5.378106 5.378106 0.243789 0.000000
236 Cu 1 5.383021 5.383021 0.233957 0.000000
237 Cu 1 5.382374 5.382374 0.235252 -0.000000
238 Cu 1 5.384385 5.384385 0.231229 0.000000
239 O 2 3.232147 3.232147 -0.464293 0.000000
240 O 2 3.233162 3.233162 -0.466324 0.000000
241 Cu 1 5.381704 5.381704 0.236592 0.000000
242 Cu 1 5.381791 5.381791 0.236418 -0.000000
243 Cu 1 5.384031 5.384031 0.231938 -0.000000
244 Cu 1 5.385262 5.385262 0.229476 -0.000000
245 O 2 3.231056 3.231056 -0.462112 0.000000
246 O 2 3.234464 3.234464 -0.468927 0.000000
247 Cu 1 5.381932 5.381932 0.236136 -0.000000
248 Cu 1 5.382447 5.382447 0.235105 -0.000000
249 Cu 1 5.381517 5.381517 0.236966 -0.000000
250 Cu 1 5.384870 5.384870 0.230261 -0.000000
251 O 2 3.233910 3.233910 -0.467820 0.000000
252 O 2 3.232823 3.232823 -0.465647 0.000000
253 Cu 1 5.384914 5.384914 0.230172 0.000000
254 Cu 1 5.383002 5.383002 0.233996 -0.000000
255 Cu 1 5.376610 5.376610 0.246780 -0.000000
256 Cu 1 5.384853 5.384853 0.230294 0.000000
257 O 2 3.232256 3.232256 -0.464513 0.000000
258 O 2 3.234339 3.234339 -0.468678 0.000000
259 Cu 1 5.384690 5.384690 0.230619 -0.000000
260 Cu 1 5.384459 5.384459 0.231081 0.000000
261 Cu 1 5.380202 5.380202 0.239595 -0.000000
262 Cu 1 5.381882 5.381882 0.236235 -0.000000
263 O 2 3.233189 3.233189 -0.466377 0.000000
264 O 2 3.234305 3.234305 -0.468611 0.000000
265 Cu 1 5.384238 5.384238 0.231524 -0.000000
266 Cu 1 5.390824 5.390824 0.218351 0.000000
267 Cu 1 5.385588 5.385588 0.228825 -0.000000
268 Cu 1 5.377401 5.377401 0.245198 -0.000000
269 O 2 3.231473 3.231473 -0.462947 0.000000
270 O 2 3.230584 3.230584 -0.461168 0.000000
271 Cu 1 5.386052 5.386052 0.227896 -0.000000
272 Cu 1 5.393141 5.393142 0.213717 -0.000000
273 Cu 1 5.385475 5.385475 0.229051 -0.000000
274 Cu 1 5.384479 5.384479 0.231042 -0.000000
275 O 2 3.230657 3.230657 -0.461315 0.000000
276 O 2 3.229608 3.229608 -0.459215 0.000000
277 Cu 1 5.387305 5.387305 0.225389 -0.000000
278 Cu 1 5.383836 5.383835 0.232329 0.000000
279 Cu 1 5.385235 5.385235 0.229530 -0.000000
280 Cu 1 5.380925 5.380925 0.238151 -0.000000
281 O 2 3.230853 3.230853 -0.461706 0.000000
282 O 2 3.230024 3.230024 -0.460047 0.000000
283 Cu 1 5.384178 5.384178 0.231644 -0.000000
284 Cu 1 5.389388 5.389388 0.221225 0.000000
285 Cu 1 5.384894 5.384894 0.230212 -0.000000
286 Cu 1 5.380205 5.380205 0.239589 -0.000000
287 O 2 3.231680 3.231680 -0.463360 0.000000
288 O 2 3.231450 3.231450 -0.462900 0.000000
289 Cu 1 5.379798 5.379798 0.240403 -0.000000
290 Cu 1 5.380974 5.380974 0.238052 -0.000000
291 Cu 1 5.387758 5.387758 0.224483 -0.000000
292 Cu 1 5.383009 5.383009 0.233982 -0.000000
293 O 2 3.231058 3.231058 -0.462116 0.000000
294 O 2 3.232919 3.232919 -0.465839 0.000000
295 Cu 1 5.383097 5.383097 0.233807 -0.000000
296 Cu 1 5.384053 5.384053 0.231895 0.000000
297 Cu 1 5.385625 5.385625 0.228750 -0.000000
298 Cu 1 5.384282 5.384282 0.231435 -0.000000
299 O 2 3.233171 3.233171 -0.466343 0.000000
300 O 2 3.234823 3.234823 -0.469646 -0.000000
301 Cu 1 5.383617 5.383617 0.232766 -0.000000
302 Cu 1 5.384232 5.384232 0.231535 -0.000000
303 Cu 1 5.382049 5.382049 0.235903 -0.000000
304 Cu 1 5.381701 5.381701 0.236599 -0.000000
305 O 2 3.231873 3.231873 -0.463745 0.000000
306 O 2 3.234655 3.234655 -0.469311 0.000000
307 Cu 1 5.381149 5.381150 0.237701 -0.000000
308 Cu 1 5.385345 5.385345 0.229310 -0.000000
309 Cu 1 5.386918 5.386918 0.226165 -0.000000
310 Cu 1 5.383945 5.383945 0.232110 -0.000000
311 O 2 3.232377 3.232376 -0.464753 0.000000
312 O 2 3.234220 3.234220 -0.468440 -0.000000
313 Cu 1 5.386210 5.386210 0.227580 -0.000000
314 Cu 1 5.383527 5.383527 0.232947 -0.000000
315 Cu 1 5.383231 5.383231 0.233538 -0.000000
316 Cu 1 5.387754 5.387754 0.224491 -0.000000
317 O 2 3.233899 3.233899 -0.467797 0.000000
318 O 2 3.232623 3.232623 -0.465246 0.000000
319 Cu 1 5.385561 5.385561 0.228877 -0.000000
320 Cu 1 5.384104 5.384104 0.231792 -0.000000
321 Cu 1 5.379542 5.379542 0.240916 -0.000000
322 Cu 1 5.382142 5.382142 0.235716 -0.000000
323 O 2 3.232901 3.232901 -0.465803 0.000000
324 O 2 3.232483 3.232483 -0.464965 0.000000
325 Cu 1 5.383779 5.383779 0.232442 -0.000000
326 Cu 1 5.385000 5.385000 0.230000 0.000000
327 Cu 1 5.380106 5.380106 0.239789 -0.000000
328 Cu 1 5.384198 5.384198 0.231605 -0.000000
329 O 2 3.233516 3.233516 -0.467031 -0.000000
330 O 2 3.231766 3.231766 -0.463532 0.000000
331 Cu 1 5.385538 5.385538 0.228925 0.000000
332 Cu 1 5.386089 5.386089 0.227823 -0.000000
333 Cu 1 5.384968 5.384968 0.230064 -0.000000
334 Cu 1 5.382214 5.382214 0.235573 -0.000000
335 O 2 3.232606 3.232606 -0.465212 -0.000000
336 O 2 3.231975 3.231975 -0.463951 0.000000
337 Cu 1 5.384688 5.384688 0.230625 0.000000
338 Cu 1 5.381517 5.381517 0.236966 0.000000
339 Cu 1 5.379398 5.379398 0.241204 -0.000000
340 Cu 1 5.382415 5.382415 0.235170 -0.000000
341 O 2 3.232811 3.232811 -0.465623 0.000000
342 O 2 3.233337 3.233337 -0.466673 0.000000
343 Cu 1 5.383551 5.383551 0.232897 0.000000
344 Cu 1 5.383639 5.383639 0.232721 -0.000000
345 Cu 1 5.381966 5.381966 0.236068 0.000000
346 Cu 1 5.381771 5.381771 0.236459 -0.000000
347 O 2 3.233566 3.233566 -0.467131 0.000000
348 O 2 3.233142 3.233141 -0.466283 0.000000
349 Cu 1 5.382677 5.382677 0.234645 0.000000
350 Cu 1 5.380075 5.380075 0.239850 0.000000
351 Cu 1 5.381721 5.381721 0.236557 -0.000000
352 Cu 1 5.382557 5.382557 0.234886 -0.000000
353 O 2 3.236077 3.236077 -0.472153 0.000000
354 O 2 3.232935 3.232935 -0.465869 0.000000
355 Cu 1 5.385841 5.385841 0.228318 -0.000000
356 Cu 1 5.383229 5.383229 0.233542 -0.000000
357 Cu 1 5.378282 5.378282 0.243436 -0.000000
358 Cu 1 5.385043 5.385043 0.229915 -0.000000
359 O 2 3.233422 3.233421 -0.466843 0.000000
360 O 2 3.233547 3.233547 -0.467093 0.000000
361 Cu 1 5.382055 5.382055 0.235890 -0.000000
362 Cu 1 5.386547 5.386547 0.226905 -0.000000
363 Cu 1 5.384908 5.384908 0.230184 -0.000000
364 Cu 1 5.381055 5.381055 0.237889 -0.000000
365 O 2 3.232923 3.232922 -0.465845 0.000000
366 O 2 3.232719 3.232719 -0.465439 0.000000
367 Cu 1 5.380429 5.380429 0.239141 -0.000000
368 Cu 1 5.383937 5.383937 0.232126 0.000000
369 Cu 1 5.383555 5.383555 0.232890 0.000000
370 Cu 1 5.378523 5.378523 0.242954 -0.000000
371 O 2 3.234799 3.234799 -0.469598 0.000000
372 O 2 3.233047 3.233047 -0.466093 0.000000
373 Cu 1 5.379308 5.379308 0.241384 -0.000000
374 Cu 1 5.384671 5.384671 0.230658 0.000000
375 Cu 1 5.383590 5.383590 0.232820 -0.000000
376 Cu 1 5.380155 5.380155 0.239689 -0.000000
377 O 2 3.232709 3.232709 -0.465419 0.000000
378 O 2 3.233557 3.233557 -0.467115 0.000000
379 Cu 1 5.381913 5.381913 0.236173 -0.000000
380 Cu 1 5.383385 5.383385 0.233230 0.000000
381 Cu 1 5.383114 5.383114 0.233771 -0.000000
382 Cu 1 5.379186 5.379186 0.241627 -0.000000
383 O 2 3.233416 3.233416 -0.466832 0.000000
384 O 2 3.230930 3.230930 -0.461861 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.374
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.689 5.689 -0.000 -0.377
4 Cu 1 11.000 5.689 5.689 -0.000 -0.377
5 O 2 6.000 2.623 2.623 0.000 0.754
6 O 2 6.000 2.624 2.624 0.000 0.753
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.688 5.688 -0.000 -0.376
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.688 5.688 0.000 -0.375
11 O 2 6.000 2.623 2.623 0.000 0.753
12 O 2 6.000 2.624 2.624 0.000 0.752
13 Cu 1 11.000 5.688 5.688 0.000 -0.376
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.624 2.624 0.000 0.753
18 O 2 6.000 2.623 2.623 0.000 0.753
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.690 5.690 0.000 -0.379
21 Cu 1 11.000 5.688 5.688 0.000 -0.375
22 Cu 1 11.000 5.688 5.688 0.000 -0.376
23 O 2 6.000 2.624 2.624 0.000 0.753
24 O 2 6.000 2.623 2.623 0.000 0.753
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.379
28 Cu 1 11.000 5.687 5.687 0.000 -0.374
29 O 2 6.000 2.623 2.623 0.000 0.754
30 O 2 6.000 2.623 2.623 -0.000 0.754
31 Cu 1 11.000 5.688 5.688 -0.000 -0.376
32 Cu 1 11.000 5.689 5.689 -0.000 -0.377
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.687 5.687 -0.000 -0.375
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 -0.000 0.755
37 Cu 1 11.000 5.688 5.688 0.000 -0.376
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.687 5.687 -0.000 -0.374
40 Cu 1 11.000 5.688 5.688 -0.000 -0.376
41 O 2 6.000 2.623 2.623 0.000 0.754
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.688 5.688 0.000 -0.377
46 Cu 1 11.000 5.689 5.689 0.000 -0.378
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.688 5.688 -0.000 -0.376
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.377
53 O 2 6.000 2.623 2.623 0.000 0.755
54 O 2 6.000 2.624 2.624 0.000 0.753
55 Cu 1 11.000 5.688 5.688 -0.000 -0.377
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.754
60 O 2 6.000 2.624 2.624 -0.000 0.753
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.688 5.688 -0.000 -0.377
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.688 5.688 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.753
66 O 2 6.000 2.624 2.624 -0.000 0.753
67 Cu 1 11.000 5.689 5.689 -0.000 -0.379
68 Cu 1 11.000 5.690 5.690 -0.000 -0.379
69 Cu 1 11.000 5.687 5.687 0.000 -0.374
70 Cu 1 11.000 5.689 5.689 -0.000 -0.379
71 O 2 6.000 2.623 2.623 -0.000 0.753
72 O 2 6.000 2.623 2.623 -0.000 0.754
73 Cu 1 11.000 5.689 5.689 0.000 -0.379
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.379
77 O 2 6.000 2.624 2.624 0.000 0.753
78 O 2 6.000 2.624 2.624 -0.000 0.753
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.624 2.624 0.000 0.752
84 O 2 6.000 2.624 2.624 -0.000 0.752
85 Cu 1 11.000 5.688 5.688 0.000 -0.375
86 Cu 1 11.000 5.688 5.688 0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.623 2.623 0.000 0.753
90 O 2 6.000 2.623 2.623 0.000 0.753
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.686 5.686 -0.000 -0.371
93 Cu 1 11.000 5.688 5.688 -0.000 -0.376
94 Cu 1 11.000 5.688 5.688 0.000 -0.375
95 O 2 6.000 2.624 2.624 0.000 0.753
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.688 5.688 0.000 -0.375
98 Cu 1 11.000 5.687 5.687 0.000 -0.373
99 Cu 1 11.000 5.690 5.690 -0.000 -0.379
100 Cu 1 11.000 5.689 5.689 -0.000 -0.377
101 O 2 6.000 2.623 2.623 -0.000 0.753
102 O 2 6.000 2.624 2.624 0.000 0.753
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.379
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.379
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.688 5.688 0.000 -0.375
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.688 5.688 -0.000 -0.376
113 O 2 6.000 2.624 2.624 0.000 0.753
114 O 2 6.000 2.623 2.623 -0.000 0.754
115 Cu 1 11.000 5.688 5.688 0.000 -0.376
116 Cu 1 11.000 5.688 5.688 -0.000 -0.377
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.688 5.688 -0.000 -0.377
119 O 2 6.000 2.623 2.623 -0.000 0.754
120 O 2 6.000 2.623 2.623 0.000 0.753
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.688 5.688 0.000 -0.376
123 Cu 1 11.000 5.689 5.689 0.000 -0.377
124 Cu 1 11.000 5.685 5.685 0.000 -0.370
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.688 5.688 0.000 -0.377
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.377
130 Cu 1 11.000 5.689 5.689 -0.000 -0.378
131 O 2 6.000 2.623 2.623 0.000 0.753
132 O 2 6.000 2.624 2.624 -0.000 0.753
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.377
136 Cu 1 11.000 5.688 5.688 0.000 -0.377
137 O 2 6.000 2.624 2.624 0.000 0.752
138 O 2 6.000 2.624 2.624 0.000 0.752
139 Cu 1 11.000 5.688 5.688 0.000 -0.375
140 Cu 1 11.000 5.688 5.688 0.000 -0.375
141 Cu 1 11.000 5.687 5.687 0.000 -0.374
142 Cu 1 11.000 5.688 5.688 -0.000 -0.376
143 O 2 6.000 2.624 2.624 0.000 0.753
144 O 2 6.000 2.622 2.622 0.000 0.755
145 Cu 1 11.000 5.688 5.688 0.000 -0.377
146 Cu 1 11.000 5.688 5.688 -0.000 -0.377
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.372
149 O 2 6.000 2.624 2.624 0.000 0.752
150 O 2 6.000 2.623 2.623 0.000 0.754
151 Cu 1 11.000 5.688 5.688 0.000 -0.376
152 Cu 1 11.000 5.687 5.687 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.377
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.624 2.624 -0.000 0.752
156 O 2 6.000 2.623 2.623 -0.000 0.754
157 Cu 1 11.000 5.687 5.687 -0.000 -0.374
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.687 5.687 0.000 -0.374
160 Cu 1 11.000 5.689 5.689 -0.000 -0.379
161 O 2 6.000 2.623 2.623 -0.000 0.753
162 O 2 6.000 2.624 2.624 0.000 0.752
163 Cu 1 11.000 5.689 5.689 0.000 -0.377
164 Cu 1 11.000 5.688 5.688 -0.000 -0.375
165 Cu 1 11.000 5.686 5.686 0.000 -0.372
166 Cu 1 11.000 5.687 5.687 -0.000 -0.374
167 O 2 6.000 2.624 2.624 0.000 0.752
168 O 2 6.000 2.624 2.624 0.000 0.753
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.624 2.624 0.000 0.753
174 O 2 6.000 2.624 2.624 0.000 0.752
175 Cu 1 11.000 5.689 5.689 -0.000 -0.377
176 Cu 1 11.000 5.689 5.689 -0.000 -0.379
177 Cu 1 11.000 5.691 5.691 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.379
179 O 2 6.000 2.624 2.624 -0.000 0.753
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.377
184 Cu 1 11.000 5.689 5.689 -0.000 -0.379
185 O 2 6.000 2.623 2.623 -0.000 0.754
186 O 2 6.000 2.623 2.623 -0.000 0.753
187 Cu 1 11.000 5.689 5.689 -0.000 -0.379
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.624 2.624 -0.000 0.752
192 O 2 6.000 2.624 2.624 0.000 0.753
193 Cu 1 11.000 5.688 5.688 0.000 -0.376
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.754
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.377
200 Cu 1 11.000 5.690 5.690 -0.000 -0.379
201 Cu 1 11.000 5.688 5.688 -0.000 -0.377
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.623 2.623 0.000 0.755
204 O 2 6.000 2.624 2.624 0.000 0.752
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.377
209 O 2 6.000 2.623 2.623 0.000 0.754
210 O 2 6.000 2.623 2.623 0.000 0.753
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.685 5.685 0.000 -0.370
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.377
215 O 2 6.000 2.623 2.623 0.000 0.754
216 O 2 6.000 2.623 2.623 0.000 0.754
217 Cu 1 11.000 5.689 5.689 0.000 -0.377
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.688 5.688 -0.000 -0.377
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.624 2.624 0.000 0.752
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.688 5.688 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.376
227 O 2 6.000 2.624 2.624 -0.000 0.753
228 O 2 6.000 2.624 2.624 0.000 0.752
229 Cu 1 11.000 5.688 5.688 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.688 5.688 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.754
234 O 2 6.000 2.624 2.624 0.000 0.753
235 Cu 1 11.000 5.687 5.687 0.000 -0.374
236 Cu 1 11.000 5.688 5.688 0.000 -0.375
237 Cu 1 11.000 5.688 5.688 0.000 -0.376
238 Cu 1 11.000 5.688 5.688 0.000 -0.376
239 O 2 6.000 2.623 2.623 0.000 0.753
240 O 2 6.000 2.624 2.624 0.000 0.752
241 Cu 1 11.000 5.688 5.688 0.000 -0.375
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.688 5.688 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.754
246 O 2 6.000 2.624 2.624 0.000 0.753
247 Cu 1 11.000 5.688 5.688 -0.000 -0.377
248 Cu 1 11.000 5.688 5.688 -0.000 -0.376
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.379
251 O 2 6.000 2.624 2.624 0.000 0.753
252 O 2 6.000 2.623 2.623 0.000 0.753
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.686 5.686 0.000 -0.373
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.623 2.623 0.000 0.755
258 O 2 6.000 2.624 2.624 -0.000 0.752
259 Cu 1 11.000 5.689 5.689 -0.000 -0.377
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.375
263 O 2 6.000 2.623 2.623 -0.000 0.753
264 O 2 6.000 2.624 2.624 -0.000 0.753
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.371
269 O 2 6.000 2.623 2.623 0.000 0.754
270 O 2 6.000 2.623 2.623 0.000 0.754
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.754
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.688 5.688 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.377
281 O 2 6.000 2.623 2.623 -0.000 0.754
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.686 5.686 -0.000 -0.373
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.623 2.623 0.000 0.755
288 O 2 6.000 2.623 2.623 -0.000 0.754
289 Cu 1 11.000 5.687 5.687 0.000 -0.374
290 Cu 1 11.000 5.686 5.686 0.000 -0.373
291 Cu 1 11.000 5.688 5.688 -0.000 -0.376
292 Cu 1 11.000 5.688 5.688 -0.000 -0.376
293 O 2 6.000 2.624 2.624 0.000 0.753
294 O 2 6.000 2.623 2.623 -0.000 0.754
295 Cu 1 11.000 5.690 5.690 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.377
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.690 5.690 -0.000 -0.379
299 O 2 6.000 2.624 2.624 -0.000 0.753
300 O 2 6.000 2.624 2.624 -0.000 0.752
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.688 5.688 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.377
305 O 2 6.000 2.623 2.623 0.000 0.754
306 O 2 6.000 2.624 2.624 -0.000 0.752
307 Cu 1 11.000 5.689 5.689 -0.000 -0.377
308 Cu 1 11.000 5.690 5.690 -0.000 -0.379
309 Cu 1 11.000 5.689 5.689 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.624 2.624 0.000 0.753
312 O 2 6.000 2.624 2.624 -0.000 0.752
313 Cu 1 11.000 5.690 5.690 -0.000 -0.379
314 Cu 1 11.000 5.689 5.689 -0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.379
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.623 2.623 -0.000 0.753
318 O 2 6.000 2.623 2.623 -0.000 0.753
319 Cu 1 11.000 5.688 5.688 -0.000 -0.377
320 Cu 1 11.000 5.690 5.690 -0.000 -0.379
321 Cu 1 11.000 5.688 5.688 0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.376
323 O 2 6.000 2.623 2.623 0.000 0.754
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.688 5.688 -0.000 -0.375
326 Cu 1 11.000 5.688 5.688 0.000 -0.375
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.376
329 O 2 6.000 2.623 2.623 -0.000 0.754
330 O 2 6.000 2.623 2.623 -0.000 0.754
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.688 5.688 0.000 -0.377
333 Cu 1 11.000 5.689 5.689 -0.000 -0.379
334 Cu 1 11.000 5.688 5.688 -0.000 -0.377
335 O 2 6.000 2.624 2.624 -0.000 0.753
336 O 2 6.000 2.623 2.623 -0.000 0.753
337 Cu 1 11.000 5.687 5.687 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.688 5.688 -0.000 -0.377
341 O 2 6.000 2.623 2.623 0.000 0.754
342 O 2 6.000 2.624 2.624 0.000 0.753
343 Cu 1 11.000 5.686 5.686 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.686 5.686 0.000 -0.373
347 O 2 6.000 2.623 2.623 0.000 0.753
348 O 2 6.000 2.623 2.623 0.000 0.753
349 Cu 1 11.000 5.688 5.688 0.000 -0.376
350 Cu 1 11.000 5.685 5.685 0.000 -0.370
351 Cu 1 11.000 5.688 5.688 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.624 2.624 -0.000 0.752
354 O 2 6.000 2.623 2.623 0.000 0.753
355 Cu 1 11.000 5.689 5.689 -0.000 -0.379
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.754
360 O 2 6.000 2.624 2.624 -0.000 0.753
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.377
363 Cu 1 11.000 5.688 5.688 -0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.375
365 O 2 6.000 2.624 2.624 0.000 0.753
366 O 2 6.000 2.624 2.624 -0.000 0.752
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 -0.000 -0.374
370 Cu 1 11.000 5.686 5.686 0.000 -0.372
371 O 2 6.000 2.624 2.624 0.000 0.752
372 O 2 6.000 2.623 2.623 0.000 0.754
373 Cu 1 11.000 5.687 5.687 0.000 -0.374
374 Cu 1 11.000 5.685 5.685 0.000 -0.370
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.688 5.688 0.000 -0.376
377 O 2 6.000 2.623 2.623 0.000 0.753
378 O 2 6.000 2.624 2.624 0.000 0.752
379 Cu 1 11.000 5.687 5.687 0.000 -0.374
380 Cu 1 11.000 5.683 5.683 0.000 -0.366
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.624 2.624 0.000 0.753
384 O 2 6.000 2.623 2.623 0.000 0.754
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.725
20 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.725
26 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.725
40 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.725
43 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.725
141 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.725
153 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.725
164 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.725
200 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.726
284 2 0.012 0.012 0.011 0.012 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.725
292 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.725
326 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.725
332 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.647908683400601
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -14340.6479086834
Internal Pressure [bar] = 316.4183134813
Real energy change = 0.0155068431
Predicted change in energy = -0.0000642191
Scaling factor = 0.0000000000
Step size = 0.0058258143
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1877.291
Convergence check :
Max. step size = 0.0058258143
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0004777323
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0009392426
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0002183483
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 216.4183134813
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume [angstrom^3]: 4820.862
CELL| Vector a [angstrom]: 16.891 0.000 0.000 |a| = 16.891
CELL| Vector b [angstrom]: -0.002 16.896 0.000 |b| = 16.896
CELL| Vector c [angstrom]: 0.004 0.001 16.892 |c| = 16.892
CELL| Angle (b,c), alpha [degree]: 89.998
CELL| Angle (a,c), beta [degree]: 89.988
CELL| Angle (a,b), gamma [degree]: 90.008
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409216 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413184
PW_GRID| Information for grid number 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3228E-02 Volume (a.u.^3) 32532.7931
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 22
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32532.7931
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 23
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8716E-01 Volume (a.u.^3) 32532.7931
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 24
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5083 Volume (a.u.^3) 32532.7931
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 21
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 22
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 23
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 24
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 14.9 0.00002775 -14340.6299767962 -1.43E+04
2 OT LS 0.14E-01 5.8 -14340.6157549058
3 OT CG 0.14E-01 13.0 0.00002754 -14340.6286366110 1.34E-03
4 OT LS 0.14E-02 5.6 -14340.6273467144
5 OT CG 0.14E-02 12.9 0.00002752 -14340.6285109112 1.26E-04
6 OT LS 0.14E-03 5.6 -14340.6283856722
7 OT CG 0.14E-03 12.8 0.00002752 -14340.6284986680 1.22E-05
8 OT LS 0.13E-04 5.6 -14340.6284864291
9 OT CG 0.13E-04 12.8 0.00002752 -14340.6284974712 1.20E-06
10 OT LS 0.13E-05 5.6 -14340.6284962744
11 OT CG 0.13E-05 12.9 0.00002752 -14340.6284973541 1.17E-07
12 OT LS 0.13E-06 5.5 -14340.6284972371
13 OT CG 0.13E-06 12.8 0.00002752 -14340.6284973427 1.14E-08
14 OT LS 0.12E-07 5.5 -14340.6284973312
15 OT CG 0.12E-07 12.9 0.00002752 -14340.6284973416 1.12E-09
16 OT LS 0.12E-08 5.6 -14340.6284973404
17 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973415 1.09E-10
18 OT LS 0.12E-09 5.6 -14340.6284973413
19 OT CG 0.12E-09 12.9 0.00002752 -14340.6284973414 1.09E-11
20 OT LS 0.24E-09 5.5 -14340.6284973414
21 OT CG 0.24E-09 13.0 0.00002752 -14340.6284973414 2.36E-11
22 OT LS 0.47E-09 5.5 -14340.6284973414
23 OT CG 0.47E-09 12.8 0.00002752 -14340.6284973414 4.37E-11
24 OT LS 0.95E-09 5.5 -14340.6284973413
25 OT CG 0.95E-09 12.8 0.00002752 -14340.6284973413 8.19E-11
26 OT LS 0.93E-10 5.6 -14340.6284973412
27 OT CG 0.93E-10 12.8 0.00002752 -14340.6284973413 9.09E-12
28 OT LS 0.19E-09 5.6 -14340.6284973413
29 OT CG 0.19E-09 12.9 0.00002752 -14340.6284973413 1.82E-11
30 OT LS 0.37E-09 5.6 -14340.6284973413
31 OT CG 0.37E-09 12.8 0.00002752 -14340.6284973412 3.46E-11
32 OT LS 0.74E-09 5.5 -14340.6284973412
33 OT CG 0.74E-09 14.3 0.00002752 -14340.6284973412 6.18E-11
34 OT LS 0.15E-08 5.5 -14340.6284973411
35 OT CG 0.15E-08 12.8 0.00002752 -14340.6284973410 1.36E-10
36 OT LS 0.15E-09 5.5 -14340.6284973409
37 OT CG 0.15E-09 14.0 0.00002752 -14340.6284973410 1.27E-11
38 OT LS 0.29E-09 5.6 -14340.6284973410
39 OT CG 0.29E-09 12.9 0.00002752 -14340.6284973410 2.55E-11
40 OT LS 0.58E-09 5.6 -14340.6284973410
41 OT CG 0.58E-09 13.0 0.00002752 -14340.6284973409 5.28E-11
42 OT LS 0.12E-08 5.5 -14340.6284973409
43 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973408 1.04E-10
44 OT LS 0.11E-09 5.5 -14340.6284973407
45 OT CG 0.11E-09 12.8 0.00002752 -14340.6284973408 1.09E-11
46 OT LS 0.22E-09 5.5 -14340.6284973408
47 OT CG 0.22E-09 12.8 0.00002752 -14340.6284973408 2.18E-11
48 OT LS 0.45E-09 5.7 -14340.6284973408
49 OT CG 0.45E-09 12.9 0.00002752 -14340.6284973408 4.18E-11
50 OT LS 0.90E-09 5.6 -14340.6284973407
51 OT CG 0.90E-09 12.8 0.00002752 -14340.6284973407 8.00E-11
52 OT LS 0.86E-10 5.5 -14340.6284973406
53 OT CG 0.86E-10 12.9 0.00002752 -14340.6284973407 9.09E-12
54 OT LS 0.17E-09 5.7 -14340.6284973407
55 OT CG 0.17E-09 12.8 0.00002752 -14340.6284973407 1.46E-11
56 OT LS 0.34E-09 5.5 -14340.6284973406
57 OT CG 0.34E-09 12.8 0.00002752 -14340.6284973406 2.73E-11
58 OT LS 0.69E-09 5.5 -14340.6284973406
59 OT CG 0.69E-09 12.9 0.00002752 -14340.6284973406 6.18E-11
60 OT LS 0.14E-08 5.6 -14340.6284973405
61 OT CG 0.14E-08 12.9 0.00002752 -14340.6284973404 1.26E-10
62 OT LS 0.13E-09 5.5 -14340.6284973403
63 OT CG 0.13E-09 12.8 0.00002752 -14340.6284973404 1.27E-11
64 OT LS 0.27E-09 5.5 -14340.6284973404
65 OT CG 0.27E-09 12.8 0.00002752 -14340.6284973404 2.36E-11
66 OT LS 0.53E-09 5.5 -14340.6284973404
67 OT CG 0.53E-09 12.8 0.00002752 -14340.6284973404 4.73E-11
68 OT LS 0.11E-08 5.5 -14340.6284973403
69 OT CG 0.11E-08 13.0 0.00002752 -14340.6284973403 9.46E-11
70 OT LS 0.10E-09 5.6 -14340.6284973402
71 OT CG 0.10E-09 12.9 0.00002752 -14340.6284973403 1.27E-11
72 OT LS 0.20E-09 5.5 -14340.6284973402
73 OT CG 0.20E-09 12.8 0.00002752 -14340.6284973402 1.82E-11
74 OT LS 0.41E-09 5.5 -14340.6284973402
75 OT CG 0.41E-09 12.8 0.00002752 -14340.6284973402 3.64E-11
76 OT LS 0.81E-09 5.5 -14340.6284973402
77 OT CG 0.81E-09 12.8 0.00002752 -14340.6284973401 7.28E-11
78 OT LS 0.16E-08 7.1 -14340.6284973401
79 OT CG 0.16E-08 12.9 0.00002752 -14340.6284973400 1.49E-10
80 OT LS 0.16E-09 5.6 -14340.6284973398
81 OT CG 0.16E-09 12.8 0.00002752 -14340.6284973400 1.27E-11
82 OT LS 0.32E-09 5.5 -14340.6284973400
83 OT CG 0.32E-09 12.8 0.00002752 -14340.6284973399 2.73E-11
84 OT LS 0.64E-09 5.5 -14340.6284973399
85 OT CG 0.64E-09 12.8 0.00002752 -14340.6284973399 5.64E-11
86 OT LS 0.13E-08 5.6 -14340.6284973398
87 OT CG 0.13E-08 13.0 0.00002752 -14340.6284973398 1.18E-10
88 OT LS 0.13E-09 5.6 -14340.6284973396
89 OT CG 0.13E-09 12.8 0.00002752 -14340.6284973398 1.09E-11
90 OT LS 0.25E-09 5.6 -14340.6284973397
91 OT CG 0.25E-09 12.8 0.00002752 -14340.6284973397 2.36E-11
92 OT LS 0.50E-09 5.5 -14340.6284973397
93 OT CG 0.50E-09 12.9 0.00002752 -14340.6284973397 4.37E-11
94 OT LS 0.10E-08 5.5 -14340.6284973396
95 OT CG 0.10E-08 12.9 0.00002752 -14340.6284973396 9.09E-11
96 OT LS 0.10E-09 5.5 -14340.6284973395
97 OT CG 0.10E-09 12.9 0.00002752 -14340.6284973396 1.09E-11
98 OT LS 0.20E-09 5.6 -14340.6284973396
99 OT CG 0.20E-09 12.9 0.00002752 -14340.6284973396 1.46E-11
100 OT LS 0.40E-09 5.8 -14340.6284973396
101 OT CG 0.40E-09 12.8 0.00002752 -14340.6284973395 3.64E-11
102 OT LS 0.80E-09 5.5 -14340.6284973395
103 OT CG 0.80E-09 12.8 0.00002752 -14340.6284973395 7.28E-11
104 OT LS 0.16E-08 5.5 -14340.6284973394
105 OT CG 0.16E-08 12.8 0.00002752 -14340.6284973393 1.46E-10
106 OT LS 0.16E-09 5.7 -14340.6284973392
107 OT CG 0.16E-09 13.0 0.00002752 -14340.6284973393 1.46E-11
108 OT LS 0.32E-09 5.6 -14340.6284973393
109 OT CG 0.32E-09 12.9 0.00002752 -14340.6284973393 2.91E-11
110 OT LS 0.63E-09 5.7 -14340.6284973392
111 OT CG 0.63E-09 12.8 0.00002752 -14340.6284973392 5.46E-11
112 OT LS 0.13E-08 5.6 -14340.6284973392
113 OT CG 0.13E-08 12.8 0.00002752 -14340.6284973391 1.15E-10
114 OT LS 0.12E-09 5.5 -14340.6284973390
115 OT CG 0.12E-09 12.8 0.00002752 -14340.6284973391 1.09E-11
116 OT LS 0.25E-09 5.5 -14340.6284973391
117 OT CG 0.25E-09 12.9 0.00002752 -14340.6284973391 2.00E-11
118 OT LS 0.50E-09 5.5 -14340.6284973390
119 OT CG 0.50E-09 12.9 0.00002752 -14340.6284973390 4.73E-11
120 OT LS 0.99E-09 5.6 -14340.6284973390
121 OT CG 0.99E-09 12.9 0.00002752 -14340.6284973389 8.91E-11
122 OT LS 0.98E-10 5.5 -14340.6284973388
123 OT CG 0.98E-10 12.8 0.00002752 -14340.6284973389 9.09E-12
124 OT LS 0.20E-09 5.5 -14340.6284973389
125 OT CG 0.20E-09 12.8 0.00002752 -14340.6284973389 1.64E-11
126 OT LS 0.39E-09 5.5 -14340.6284973389
127 OT CG 0.39E-09 12.8 0.00002752 -14340.6284973389 3.82E-11
128 OT LS 0.78E-09 5.6 -14340.6284973388
129 OT CG 0.78E-09 12.9 0.00002752 -14340.6284973388 6.73E-11
130 OT LS 0.16E-08 5.7 -14340.6284973387
131 OT CG 0.16E-08 12.8 0.00002752 -14340.6284973387 1.42E-10
132 OT LS 0.15E-09 5.5 -14340.6284973385
133 OT CG 0.15E-09 12.8 0.00002752 -14340.6284973387 1.27E-11
134 OT LS 0.31E-09 5.5 -14340.6284973386
135 OT CG 0.31E-09 12.8 0.00002752 -14340.6284973386 2.91E-11
136 OT LS 0.62E-09 5.5 -14340.6284973386
137 OT CG 0.62E-09 12.9 0.00002752 -14340.6284973386 5.46E-11
138 OT LS 0.12E-08 5.6 -14340.6284973385
139 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973385 1.11E-10
140 OT LS 0.12E-09 5.7 -14340.6284973383
141 OT CG 0.12E-09 12.8 0.00002752 -14340.6284973384 1.09E-11
142 OT LS 0.24E-09 5.6 -14340.6284973384
143 OT CG 0.24E-09 12.8 0.00002752 -14340.6284973384 2.00E-11
144 OT LS 0.48E-09 5.5 -14340.6284973384
145 OT CG 0.48E-09 12.9 0.00002752 -14340.6284973384 4.37E-11
146 OT LS 0.97E-09 5.5 -14340.6284973383
147 OT CG 0.97E-09 12.8 0.00002752 -14340.6284973383 8.55E-11
148 OT LS 0.92E-10 5.6 -14340.6284973382
149 OT CG 0.92E-10 12.9 0.00002752 -14340.6284973383 1.09E-11
150 OT LS 0.18E-09 5.7 -14340.6284973383
151 OT CG 0.18E-09 12.8 0.00002752 -14340.6284973383 1.64E-11
152 OT LS 0.37E-09 5.7 -14340.6284973383
153 OT CG 0.37E-09 12.9 0.00002752 -14340.6284973382 3.27E-11
154 OT LS 0.73E-09 5.5 -14340.6284973382
155 OT CG 0.73E-09 12.8 0.00002752 -14340.6284973382 6.73E-11
156 OT LS 0.15E-08 5.5 -14340.6284973381
157 OT CG 0.15E-08 12.7 0.00002752 -14340.6284973380 1.33E-10
158 OT LS 0.14E-09 5.7 -14340.6284973379
159 OT CG 0.14E-09 12.8 0.00002752 -14340.6284973380 1.09E-11
160 OT LS 0.29E-09 5.6 -14340.6284973380
161 OT CG 0.29E-09 12.8 0.00002752 -14340.6284973380 2.73E-11
162 OT LS 0.57E-09 5.5 -14340.6284973380
163 OT CG 0.57E-09 12.7 0.00002752 -14340.6284973379 5.09E-11
164 OT LS 0.11E-08 5.5 -14340.6284973379
165 OT CG 0.11E-08 12.8 0.00002752 -14340.6284973378 1.04E-10
166 OT LS 0.11E-09 5.5 -14340.6284973377
167 OT CG 0.11E-09 12.7 0.00002752 -14340.6284973378 9.09E-12
168 OT LS 0.22E-09 5.6 -14340.6284973378
169 OT CG 0.22E-09 12.8 0.00002752 -14340.6284973378 2.00E-11
170 OT LS 0.45E-09 5.6 -14340.6284973378
171 OT CG 0.45E-09 12.8 0.00002752 -14340.6284973378 4.00E-11
172 OT LS 0.90E-09 5.5 -14340.6284973377
173 OT CG 0.90E-09 12.8 0.00002752 -14340.6284973377 8.00E-11
174 OT LS 0.86E-10 5.5 -14340.6284973376
175 OT CG 0.86E-10 12.8 0.00002752 -14340.6284973377 9.09E-12
176 OT LS 0.17E-09 5.5 -14340.6284973377
177 OT CG 0.17E-09 12.7 0.00002752 -14340.6284973377 1.46E-11
178 OT LS 0.35E-09 5.9 -14340.6284973377
179 OT CG 0.35E-09 12.8 0.00002752 -14340.6284973376 3.09E-11
180 OT LS 0.69E-09 5.5 -14340.6284973376
181 OT CG 0.69E-09 12.8 0.00002752 -14340.6284973376 6.37E-11
182 OT LS 0.14E-08 5.5 -14340.6284973375
183 OT CG 0.14E-08 12.8 0.00002752 -14340.6284973374 1.26E-10
184 OT LS 0.14E-09 5.5 -14340.6284973373
185 OT CG 0.14E-09 12.8 0.00002752 -14340.6284973374 1.09E-11
186 OT LS 0.27E-09 5.5 -14340.6284973374
187 OT CG 0.27E-09 14.1 0.00002752 -14340.6284973374 2.18E-11
188 OT LS 0.54E-09 5.5 -14340.6284973374
189 OT CG 0.54E-09 12.9 0.00002752 -14340.6284973374 4.91E-11
190 OT LS 0.11E-08 5.5 -14340.6284973373
191 OT CG 0.11E-08 12.8 0.00002752 -14340.6284973373 9.82E-11
192 OT LS 0.10E-09 5.5 -14340.6284973372
193 OT CG 0.10E-09 12.8 0.00002752 -14340.6284973373 9.09E-12
194 OT LS 0.21E-09 5.5 -14340.6284973372
195 OT CG 0.21E-09 12.7 0.00002752 -14340.6284973372 2.18E-11
196 OT LS 0.42E-09 5.5 -14340.6284973372
197 OT CG 0.42E-09 13.1 0.00002752 -14340.6284973372 3.46E-11
198 OT LS 0.83E-09 5.6 -14340.6284973372
199 OT CG 0.83E-09 12.9 0.00002752 -14340.6284973371 7.64E-11
200 OT LS 0.83E-10 5.5 -14340.6284973371
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995123060 0.0004876940
Core density on regular grids: 3583.9999686146 -0.0000313854
Total charge density on r-space grids: 0.0004563086
Total charge density g-space grids: 0.0004563086
Overlap energy of the core charge distribution: 0.00003139197913
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.26389341980757
Hartree energy: 2736.90214432060839
Exchange-correlation energy: -2446.17444350084952
Dispersion energy: -3.53215834212048
DFT+U energy: 20.37648485830180
Total energy: -14340.62849733705480
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000149375
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.377585 5.377585 0.244831 -0.000000
2 Cu 1 5.384268 5.384268 0.231464 -0.000000
3 Cu 1 5.382810 5.382810 0.234381 -0.000000
4 Cu 1 5.384391 5.384391 0.231218 -0.000000
5 O 2 3.230625 3.230625 -0.461250 0.000000
6 O 2 3.234305 3.234305 -0.468610 0.000000
7 Cu 1 5.383301 5.383301 0.233397 -0.000000
8 Cu 1 5.384891 5.384891 0.230218 -0.000000
9 Cu 1 5.383711 5.383711 0.232578 -0.000000
10 Cu 1 5.378036 5.378036 0.243928 -0.000000
11 O 2 3.233469 3.233469 -0.466937 0.000000
12 O 2 3.234452 3.234451 -0.468903 0.000000
13 Cu 1 5.383479 5.383479 0.233041 -0.000000
14 Cu 1 5.388427 5.388427 0.223147 -0.000000
15 Cu 1 5.383687 5.383687 0.232627 -0.000000
16 Cu 1 5.382818 5.382818 0.234365 -0.000000
17 O 2 3.233765 3.233765 -0.467530 0.000000
18 O 2 3.232905 3.232905 -0.465809 0.000000
19 Cu 1 5.380305 5.380305 0.239390 -0.000000
20 Cu 1 5.389241 5.389241 0.221517 0.000000
21 Cu 1 5.380289 5.380289 0.239422 -0.000000
22 Cu 1 5.382947 5.382947 0.234106 -0.000000
23 O 2 3.232531 3.232531 -0.465062 0.000000
24 O 2 3.233014 3.233014 -0.466027 0.000000
25 Cu 1 5.385451 5.385451 0.229098 -0.000000
26 Cu 1 5.387143 5.387143 0.225714 -0.000000
27 Cu 1 5.382757 5.382757 0.234485 -0.000000
28 Cu 1 5.381141 5.381141 0.237717 0.000000
29 O 2 3.232059 3.232059 -0.464117 0.000000
30 O 2 3.231843 3.231842 -0.463685 0.000000
31 Cu 1 5.387968 5.387968 0.224064 -0.000000
32 Cu 1 5.383164 5.383164 0.233672 -0.000000
33 Cu 1 5.381434 5.381434 0.237131 -0.000000
34 Cu 1 5.382437 5.382437 0.235126 -0.000000
35 O 2 3.232476 3.232476 -0.464951 0.000000
36 O 2 3.231942 3.231942 -0.463884 0.000000
37 Cu 1 5.388171 5.388171 0.223658 -0.000000
38 Cu 1 5.385710 5.385710 0.228579 -0.000000
39 Cu 1 5.377011 5.377011 0.245978 -0.000000
40 Cu 1 5.384837 5.384837 0.230327 -0.000000
41 O 2 3.231405 3.231405 -0.462809 0.000000
42 O 2 3.232313 3.232313 -0.464626 0.000000
43 Cu 1 5.387254 5.387254 0.225492 0.000000
44 Cu 1 5.387375 5.387375 0.225249 -0.000000
45 Cu 1 5.379793 5.379793 0.240414 -0.000000
46 Cu 1 5.383683 5.383683 0.232634 -0.000000
47 O 2 3.231247 3.231247 -0.462494 0.000000
48 O 2 3.232209 3.232209 -0.464418 0.000000
49 Cu 1 5.389502 5.389502 0.220996 -0.000000
50 Cu 1 5.383758 5.383758 0.232484 -0.000000
51 Cu 1 5.379681 5.379681 0.240638 -0.000000
52 Cu 1 5.383453 5.383453 0.233093 -0.000000
53 O 2 3.230437 3.230437 -0.460874 0.000000
54 O 2 3.234808 3.234808 -0.469616 0.000000
55 Cu 1 5.385003 5.385003 0.229995 -0.000000
56 Cu 1 5.381767 5.381767 0.236466 -0.000000
57 Cu 1 5.380188 5.380188 0.239624 -0.000000
58 Cu 1 5.386175 5.386175 0.227649 -0.000000
59 O 2 3.231560 3.231560 -0.463120 0.000000
60 O 2 3.235387 3.235387 -0.470774 0.000000
61 Cu 1 5.385032 5.385032 0.229936 -0.000000
62 Cu 1 5.384194 5.384194 0.231613 -0.000000
63 Cu 1 5.380539 5.380539 0.238922 -0.000000
64 Cu 1 5.383379 5.383379 0.233242 -0.000000
65 O 2 3.234011 3.234011 -0.468021 0.000000
66 O 2 3.234675 3.234675 -0.469350 0.000000
67 Cu 1 5.389263 5.389263 0.221473 -0.000000
68 Cu 1 5.389026 5.389026 0.221948 -0.000000
69 Cu 1 5.375098 5.375098 0.249805 -0.000000
70 Cu 1 5.384395 5.384395 0.231210 -0.000000
71 O 2 3.231427 3.231427 -0.462854 0.000000
72 O 2 3.231506 3.231506 -0.463012 0.000000
73 Cu 1 5.383217 5.383217 0.233565 -0.000000
74 Cu 1 5.384275 5.384276 0.231449 -0.000000
75 Cu 1 5.383671 5.383671 0.232658 -0.000000
76 Cu 1 5.383475 5.383475 0.233049 -0.000000
77 O 2 3.232259 3.232259 -0.464518 0.000000
78 O 2 3.234572 3.234572 -0.469144 0.000000
79 Cu 1 5.379878 5.379878 0.240243 -0.000000
80 Cu 1 5.384413 5.384413 0.231174 -0.000000
81 Cu 1 5.383849 5.383849 0.232302 -0.000000
82 Cu 1 5.383355 5.383355 0.233289 -0.000000
83 O 2 3.234309 3.234309 -0.468619 0.000000
84 O 2 3.236232 3.236232 -0.472464 0.000000
85 Cu 1 5.381390 5.381390 0.237220 -0.000000
86 Cu 1 5.387376 5.387376 0.225249 0.000000
87 Cu 1 5.381495 5.381495 0.237010 -0.000000
88 Cu 1 5.381130 5.381130 0.237740 -0.000000
89 O 2 3.233654 3.233654 -0.467307 0.000000
90 O 2 3.233712 3.233711 -0.467423 0.000000
91 Cu 1 5.380489 5.380489 0.239022 -0.000000
92 Cu 1 5.385395 5.385395 0.229211 0.000000
93 Cu 1 5.383066 5.383066 0.233867 -0.000000
94 Cu 1 5.382579 5.382579 0.234843 -0.000000
95 O 2 3.233676 3.233676 -0.467353 0.000000
96 O 2 3.231619 3.231619 -0.463238 0.000000
97 Cu 1 5.379407 5.379407 0.241187 -0.000000
98 Cu 1 5.385595 5.385595 0.228810 0.000000
99 Cu 1 5.385681 5.385681 0.228639 -0.000000
100 Cu 1 5.383168 5.383168 0.233664 -0.000000
101 O 2 3.233935 3.233935 -0.467870 0.000000
102 O 2 3.233008 3.233008 -0.466015 0.000000
103 Cu 1 5.385704 5.385704 0.228592 -0.000000
104 Cu 1 5.385369 5.385369 0.229261 -0.000000
105 Cu 1 5.381481 5.381481 0.237037 -0.000000
106 Cu 1 5.384224 5.384224 0.231552 -0.000000
107 O 2 3.233960 3.233960 -0.467919 -0.000000
108 O 2 3.233151 3.233151 -0.466301 0.000000
109 Cu 1 5.383723 5.383723 0.232554 -0.000000
110 Cu 1 5.382624 5.382624 0.234752 0.000000
111 Cu 1 5.382799 5.382799 0.234401 -0.000000
112 Cu 1 5.382521 5.382521 0.234958 -0.000000
113 O 2 3.234599 3.234599 -0.469198 0.000000
114 O 2 3.233120 3.233120 -0.466240 0.000000
115 Cu 1 5.381987 5.381987 0.236026 -0.000000
116 Cu 1 5.385821 5.385821 0.228357 0.000000
117 Cu 1 5.381802 5.381802 0.236396 -0.000000
118 Cu 1 5.382707 5.382708 0.234585 -0.000000
119 O 2 3.233620 3.233620 -0.467241 0.000000
120 O 2 3.233570 3.233570 -0.467140 0.000000
121 Cu 1 5.384252 5.384252 0.231497 -0.000000
122 Cu 1 5.381939 5.381939 0.236121 0.000000
123 Cu 1 5.382871 5.382871 0.234259 -0.000000
124 Cu 1 5.382947 5.382947 0.234106 0.000000
125 O 2 3.234479 3.234479 -0.468958 -0.000000
126 O 2 3.232462 3.232462 -0.464924 0.000000
127 Cu 1 5.383186 5.383186 0.233628 0.000000
128 Cu 1 5.382408 5.382408 0.235183 -0.000000
129 Cu 1 5.383792 5.383792 0.232415 -0.000000
130 Cu 1 5.384056 5.384056 0.231887 0.000000
131 O 2 3.234328 3.234328 -0.468657 0.000000
132 O 2 3.234857 3.234857 -0.469715 0.000000
133 Cu 1 5.382995 5.382995 0.234010 0.000000
134 Cu 1 5.382038 5.382038 0.235924 -0.000000
135 Cu 1 5.385384 5.385384 0.229231 -0.000000
136 Cu 1 5.382401 5.382401 0.235199 -0.000000
137 O 2 3.235526 3.235526 -0.471052 0.000000
138 O 2 3.235199 3.235199 -0.470399 0.000000
139 Cu 1 5.383248 5.383248 0.233504 0.000000
140 Cu 1 5.383875 5.383875 0.232250 0.000000
141 Cu 1 5.381566 5.381566 0.236867 -0.000000
142 Cu 1 5.384859 5.384859 0.230283 0.000000
143 O 2 3.234302 3.234302 -0.468604 0.000000
144 O 2 3.232435 3.232435 -0.464869 0.000000
145 Cu 1 5.384531 5.384531 0.230938 -0.000000
146 Cu 1 5.382817 5.382817 0.234365 0.000000
147 Cu 1 5.382879 5.382879 0.234242 -0.000000
148 Cu 1 5.385505 5.385505 0.228990 0.000000
149 O 2 3.233904 3.233904 -0.467808 0.000000
150 O 2 3.231875 3.231875 -0.463750 0.000000
151 Cu 1 5.382782 5.382782 0.234436 0.000000
152 Cu 1 5.378545 5.378545 0.242910 -0.000000
153 Cu 1 5.386440 5.386440 0.227120 0.000000
154 Cu 1 5.387349 5.387349 0.225301 -0.000000
155 O 2 3.235758 3.235758 -0.471517 0.000000
156 O 2 3.231658 3.231658 -0.463315 0.000000
157 Cu 1 5.383944 5.383944 0.232112 0.000000
158 Cu 1 5.383280 5.383280 0.233440 0.000000
159 Cu 1 5.380933 5.380933 0.238133 -0.000000
160 Cu 1 5.383734 5.383734 0.232532 -0.000000
161 O 2 3.234223 3.234223 -0.468445 -0.000000
162 O 2 3.234271 3.234271 -0.468542 0.000000
163 Cu 1 5.386116 5.386116 0.227767 0.000000
164 Cu 1 5.383776 5.383776 0.232448 0.000000
165 Cu 1 5.378717 5.378717 0.242567 -0.000000
166 Cu 1 5.383866 5.383866 0.232268 0.000000
167 O 2 3.234379 3.234379 -0.468759 0.000000
168 O 2 3.232732 3.232732 -0.465464 0.000000
169 Cu 1 5.383627 5.383627 0.232747 -0.000000
170 Cu 1 5.386577 5.386577 0.226847 0.000000
171 Cu 1 5.378842 5.378842 0.242315 -0.000000
172 Cu 1 5.383945 5.383945 0.232111 -0.000000
173 O 2 3.233901 3.233901 -0.467801 0.000000
174 O 2 3.233559 3.233559 -0.467118 0.000000
175 Cu 1 5.380569 5.380569 0.238861 -0.000000
176 Cu 1 5.385366 5.385366 0.229268 -0.000000
177 Cu 1 5.387378 5.387378 0.225243 -0.000000
178 Cu 1 5.388217 5.388217 0.223566 -0.000000
179 O 2 3.235084 3.235084 -0.470169 0.000000
180 O 2 3.231434 3.231434 -0.462869 0.000000
181 Cu 1 5.385613 5.385613 0.228775 -0.000000
182 Cu 1 5.385364 5.385364 0.229271 0.000000
183 Cu 1 5.385247 5.385247 0.229507 -0.000000
184 Cu 1 5.383800 5.383800 0.232400 -0.000000
185 O 2 3.233988 3.233988 -0.467977 0.000000
186 O 2 3.232954 3.232954 -0.465907 0.000000
187 Cu 1 5.383614 5.383614 0.232771 -0.000000
188 Cu 1 5.386079 5.386079 0.227843 0.000000
189 Cu 1 5.378527 5.378527 0.242945 -0.000000
190 Cu 1 5.384528 5.384528 0.230944 -0.000000
191 O 2 3.235597 3.235597 -0.471194 0.000000
192 O 2 3.232826 3.232826 -0.465652 0.000000
193 Cu 1 5.386477 5.386477 0.227046 -0.000000
194 Cu 1 5.385077 5.385077 0.229846 -0.000000
195 Cu 1 5.385406 5.385406 0.229187 -0.000000
196 Cu 1 5.383682 5.383682 0.232636 -0.000000
197 O 2 3.229479 3.229479 -0.458959 0.000000
198 O 2 3.231315 3.231315 -0.462629 0.000000
199 Cu 1 5.381354 5.381354 0.237293 -0.000000
200 Cu 1 5.389728 5.389728 0.220544 -0.000000
201 Cu 1 5.381732 5.381732 0.236536 -0.000000
202 Cu 1 5.382949 5.382949 0.234102 -0.000000
203 O 2 3.229247 3.229247 -0.458494 0.000000
204 O 2 3.233024 3.233024 -0.466047 0.000000
205 Cu 1 5.386488 5.386488 0.227023 -0.000000
206 Cu 1 5.386618 5.386618 0.226763 -0.000000
207 Cu 1 5.385410 5.385410 0.229179 -0.000000
208 Cu 1 5.383962 5.383962 0.232077 -0.000000
209 O 2 3.230650 3.230650 -0.461300 0.000000
210 O 2 3.231628 3.231628 -0.463256 0.000000
211 Cu 1 5.383630 5.383630 0.232741 -0.000000
212 Cu 1 5.384573 5.384573 0.230854 0.000000
213 Cu 1 5.382354 5.382354 0.235291 -0.000000
214 Cu 1 5.383311 5.383311 0.233377 -0.000000
215 O 2 3.231103 3.231103 -0.462206 0.000000
216 O 2 3.231204 3.231204 -0.462407 0.000000
217 Cu 1 5.382772 5.382772 0.234456 0.000000
218 Cu 1 5.384678 5.384678 0.230644 -0.000000
219 Cu 1 5.382405 5.382405 0.235190 -0.000000
220 Cu 1 5.383763 5.383763 0.232474 -0.000000
221 O 2 3.231402 3.231402 -0.462804 0.000000
222 O 2 3.235615 3.235615 -0.471230 0.000000
223 Cu 1 5.383573 5.383573 0.232854 0.000000
224 Cu 1 5.383479 5.383479 0.233042 -0.000000
225 Cu 1 5.383244 5.383244 0.233512 -0.000000
226 Cu 1 5.380535 5.380535 0.238929 0.000000
227 O 2 3.233929 3.233929 -0.467858 0.000000
228 O 2 3.234917 3.234917 -0.469835 0.000000
229 Cu 1 5.380518 5.380518 0.238965 -0.000000
230 Cu 1 5.386177 5.386177 0.227646 0.000000
231 Cu 1 5.379520 5.379520 0.240960 -0.000000
232 Cu 1 5.384924 5.384924 0.230151 0.000000
233 O 2 3.232538 3.232538 -0.465076 0.000000
234 O 2 3.234003 3.234003 -0.468006 0.000000
235 Cu 1 5.377699 5.377699 0.244602 0.000000
236 Cu 1 5.382643 5.382643 0.234714 0.000000
237 Cu 1 5.382414 5.382414 0.235171 -0.000000
238 Cu 1 5.384313 5.384313 0.231374 0.000000
239 O 2 3.232685 3.232685 -0.465369 0.000000
240 O 2 3.233828 3.233828 -0.467657 0.000000
241 Cu 1 5.381703 5.381703 0.236595 0.000000
242 Cu 1 5.382026 5.382026 0.235947 -0.000000
243 Cu 1 5.384048 5.384048 0.231903 -0.000000
244 Cu 1 5.385673 5.385673 0.228654 -0.000000
245 O 2 3.231496 3.231496 -0.462993 0.000000
246 O 2 3.233764 3.233764 -0.467529 0.000000
247 Cu 1 5.382109 5.382109 0.235782 -0.000000
248 Cu 1 5.382159 5.382159 0.235682 -0.000000
249 Cu 1 5.381687 5.381687 0.236625 -0.000000
250 Cu 1 5.385094 5.385094 0.229813 -0.000000
251 O 2 3.233870 3.233870 -0.467740 0.000000
252 O 2 3.232882 3.232882 -0.465764 0.000000
253 Cu 1 5.385533 5.385533 0.228935 0.000000
254 Cu 1 5.383162 5.383162 0.233676 -0.000000
255 Cu 1 5.376684 5.376684 0.246631 -0.000000
256 Cu 1 5.384535 5.384535 0.230930 0.000000
257 O 2 3.231711 3.231711 -0.463423 0.000000
258 O 2 3.234324 3.234324 -0.468648 0.000000
259 Cu 1 5.384494 5.384494 0.231012 -0.000000
260 Cu 1 5.384798 5.384798 0.230403 0.000000
261 Cu 1 5.380520 5.380520 0.238959 -0.000000
262 Cu 1 5.382034 5.382034 0.235933 -0.000000
263 O 2 3.233238 3.233238 -0.466475 0.000000
264 O 2 3.234145 3.234145 -0.468290 0.000000
265 Cu 1 5.383723 5.383723 0.232553 -0.000000
266 Cu 1 5.391295 5.391295 0.217410 0.000000
267 Cu 1 5.385240 5.385240 0.229521 -0.000000
268 Cu 1 5.377474 5.377474 0.245051 -0.000000
269 O 2 3.231190 3.231190 -0.462380 0.000000
270 O 2 3.230676 3.230676 -0.461352 0.000000
271 Cu 1 5.386267 5.386267 0.227466 -0.000000
272 Cu 1 5.392667 5.392667 0.214666 -0.000000
273 Cu 1 5.385545 5.385545 0.228910 -0.000000
274 Cu 1 5.384244 5.384244 0.231512 -0.000000
275 O 2 3.230407 3.230407 -0.460813 0.000000
276 O 2 3.229839 3.229839 -0.459678 0.000000
277 Cu 1 5.387748 5.387748 0.224503 -0.000000
278 Cu 1 5.384157 5.384157 0.231687 0.000000
279 Cu 1 5.385107 5.385107 0.229787 -0.000000
280 Cu 1 5.380803 5.380803 0.238395 -0.000000
281 O 2 3.230555 3.230555 -0.461110 0.000000
282 O 2 3.229696 3.229696 -0.459392 0.000000
283 Cu 1 5.384798 5.384798 0.230404 -0.000000
284 Cu 1 5.389010 5.389010 0.221980 0.000000
285 Cu 1 5.384864 5.384864 0.230272 -0.000000
286 Cu 1 5.379835 5.379835 0.240329 -0.000000
287 O 2 3.231268 3.231268 -0.462537 0.000000
288 O 2 3.231640 3.231640 -0.463280 0.000000
289 Cu 1 5.380233 5.380233 0.239535 -0.000000
290 Cu 1 5.381348 5.381348 0.237304 0.000000
291 Cu 1 5.388109 5.388109 0.223782 -0.000000
292 Cu 1 5.383135 5.383135 0.233729 -0.000000
293 O 2 3.231006 3.231005 -0.462011 0.000000
294 O 2 3.232373 3.232373 -0.464746 0.000000
295 Cu 1 5.383139 5.383139 0.233723 -0.000000
296 Cu 1 5.384240 5.384240 0.231520 0.000000
297 Cu 1 5.385408 5.385408 0.229185 -0.000000
298 Cu 1 5.384218 5.384218 0.231565 -0.000000
299 O 2 3.232941 3.232941 -0.465883 0.000000
300 O 2 3.234883 3.234883 -0.469766 -0.000000
301 Cu 1 5.383337 5.383337 0.233326 -0.000000
302 Cu 1 5.384466 5.384466 0.231067 -0.000000
303 Cu 1 5.381982 5.381982 0.236036 -0.000000
304 Cu 1 5.382297 5.382297 0.235406 -0.000000
305 O 2 3.231650 3.231650 -0.463301 0.000000
306 O 2 3.234147 3.234147 -0.468294 0.000000
307 Cu 1 5.382005 5.382005 0.235990 -0.000000
308 Cu 1 5.386180 5.386180 0.227640 -0.000000
309 Cu 1 5.387168 5.387168 0.225664 -0.000000
310 Cu 1 5.383628 5.383628 0.232744 -0.000000
311 O 2 3.232435 3.232435 -0.464870 0.000000
312 O 2 3.233882 3.233882 -0.467763 -0.000000
313 Cu 1 5.385232 5.385232 0.229536 -0.000000
314 Cu 1 5.383785 5.383785 0.232430 -0.000000
315 Cu 1 5.383253 5.383253 0.233494 -0.000000
316 Cu 1 5.387674 5.387674 0.224652 -0.000000
317 O 2 3.233865 3.233865 -0.467729 0.000000
318 O 2 3.232895 3.232895 -0.465791 0.000000
319 Cu 1 5.385321 5.385321 0.229358 -0.000000
320 Cu 1 5.383708 5.383708 0.232584 -0.000000
321 Cu 1 5.379197 5.379197 0.241607 -0.000000
322 Cu 1 5.382268 5.382268 0.235465 -0.000000
323 O 2 3.232752 3.232751 -0.465503 0.000000
324 O 2 3.232798 3.232798 -0.465597 0.000000
325 Cu 1 5.384136 5.384136 0.231728 -0.000000
326 Cu 1 5.384988 5.384988 0.230023 0.000000
327 Cu 1 5.380031 5.380031 0.239937 -0.000000
328 Cu 1 5.383977 5.383977 0.232045 -0.000000
329 O 2 3.233418 3.233418 -0.466836 -0.000000
330 O 2 3.231865 3.231865 -0.463730 0.000000
331 Cu 1 5.385528 5.385528 0.228944 -0.000000
332 Cu 1 5.386353 5.386353 0.227294 -0.000000
333 Cu 1 5.384571 5.384571 0.230859 -0.000000
334 Cu 1 5.382329 5.382329 0.235343 -0.000000
335 O 2 3.233100 3.233100 -0.466201 -0.000000
336 O 2 3.231908 3.231908 -0.463815 0.000000
337 Cu 1 5.385034 5.385034 0.229931 0.000000
338 Cu 1 5.381847 5.381847 0.236305 0.000000
339 Cu 1 5.379289 5.379289 0.241422 -0.000000
340 Cu 1 5.382295 5.382295 0.235410 -0.000000
341 O 2 3.232804 3.232804 -0.465607 0.000000
342 O 2 3.233137 3.233137 -0.466273 0.000000
343 Cu 1 5.383682 5.383682 0.232636 0.000000
344 Cu 1 5.384352 5.384352 0.231295 -0.000000
345 Cu 1 5.382064 5.382064 0.235872 0.000000
346 Cu 1 5.381882 5.381882 0.236236 -0.000000
347 O 2 3.233616 3.233616 -0.467232 0.000000
348 O 2 3.232349 3.232349 -0.464697 0.000000
349 Cu 1 5.382646 5.382646 0.234708 -0.000000
350 Cu 1 5.380335 5.380335 0.239330 0.000000
351 Cu 1 5.381227 5.381227 0.237547 -0.000000
352 Cu 1 5.383104 5.383104 0.233793 -0.000000
353 O 2 3.235850 3.235850 -0.471699 0.000000
354 O 2 3.232998 3.232998 -0.465996 0.000000
355 Cu 1 5.385972 5.385972 0.228055 -0.000000
356 Cu 1 5.383921 5.383921 0.232159 -0.000000
357 Cu 1 5.378815 5.378815 0.242369 -0.000000
358 Cu 1 5.385349 5.385349 0.229301 -0.000000
359 O 2 3.233316 3.233316 -0.466633 0.000000
360 O 2 3.233097 3.233097 -0.466194 0.000000
361 Cu 1 5.381723 5.381723 0.236553 -0.000000
362 Cu 1 5.386587 5.386587 0.226825 0.000000
363 Cu 1 5.385040 5.385040 0.229919 -0.000000
364 Cu 1 5.380835 5.380835 0.238330 -0.000000
365 O 2 3.232831 3.232831 -0.465661 0.000000
366 O 2 3.232892 3.232892 -0.465784 0.000000
367 Cu 1 5.380531 5.380531 0.238937 -0.000000
368 Cu 1 5.384916 5.384916 0.230169 0.000000
369 Cu 1 5.384772 5.384772 0.230455 0.000000
370 Cu 1 5.378224 5.378224 0.243551 -0.000000
371 O 2 3.234442 3.234442 -0.468883 0.000000
372 O 2 3.232090 3.232090 -0.464179 0.000000
373 Cu 1 5.380095 5.380095 0.239810 -0.000000
374 Cu 1 5.384275 5.384275 0.231451 0.000000
375 Cu 1 5.383833 5.383833 0.232335 -0.000000
376 Cu 1 5.380586 5.380586 0.238829 -0.000000
377 O 2 3.232210 3.232210 -0.464419 0.000000
378 O 2 3.233077 3.233077 -0.466153 0.000000
379 Cu 1 5.382359 5.382359 0.235281 -0.000000
380 Cu 1 5.383100 5.383100 0.233800 0.000000
381 Cu 1 5.383310 5.383310 0.233380 -0.000000
382 Cu 1 5.379295 5.379295 0.241410 -0.000000
383 O 2 3.233369 3.233369 -0.466739 0.000000
384 O 2 3.230696 3.230696 -0.461391 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.374
2 Cu 1 11.000 5.689 5.689 -0.000 -0.379
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.623 2.623 0.000 0.755
6 O 2 6.000 2.624 2.624 0.000 0.753
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.688 5.688 -0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.688 5.688 0.000 -0.376
11 O 2 6.000 2.623 2.623 0.000 0.754
12 O 2 6.000 2.624 2.624 0.000 0.753
13 Cu 1 11.000 5.688 5.688 0.000 -0.376
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.624 2.624 0.000 0.753
18 O 2 6.000 2.623 2.623 0.000 0.754
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.690 5.690 0.000 -0.379
21 Cu 1 11.000 5.688 5.688 0.000 -0.375
22 Cu 1 11.000 5.688 5.688 0.000 -0.376
23 O 2 6.000 2.624 2.624 0.000 0.753
24 O 2 6.000 2.623 2.623 0.000 0.754
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.690 5.690 -0.000 -0.379
28 Cu 1 11.000 5.687 5.687 0.000 -0.374
29 O 2 6.000 2.623 2.623 0.000 0.755
30 O 2 6.000 2.623 2.623 -0.000 0.754
31 Cu 1 11.000 5.688 5.688 -0.000 -0.377
32 Cu 1 11.000 5.689 5.689 -0.000 -0.377
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.688 5.688 -0.000 -0.375
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 -0.000 0.755
37 Cu 1 11.000 5.688 5.688 0.000 -0.376
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.687 5.687 -0.000 -0.375
40 Cu 1 11.000 5.688 5.688 -0.000 -0.376
41 O 2 6.000 2.623 2.623 0.000 0.754
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.688 5.688 0.000 -0.377
46 Cu 1 11.000 5.689 5.689 0.000 -0.379
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.688 5.688 -0.000 -0.376
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.377
53 O 2 6.000 2.622 2.622 0.000 0.755
54 O 2 6.000 2.623 2.623 0.000 0.753
55 Cu 1 11.000 5.688 5.688 -0.000 -0.377
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.690 5.690 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.754
60 O 2 6.000 2.624 2.624 -0.000 0.753
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.688 5.688 -0.000 -0.377
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.689 5.689 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.753
66 O 2 6.000 2.624 2.624 -0.000 0.753
67 Cu 1 11.000 5.689 5.689 -0.000 -0.379
68 Cu 1 11.000 5.690 5.690 -0.000 -0.379
69 Cu 1 11.000 5.687 5.687 0.000 -0.374
70 Cu 1 11.000 5.689 5.689 -0.000 -0.379
71 O 2 6.000 2.623 2.623 -0.000 0.753
72 O 2 6.000 2.623 2.623 -0.000 0.754
73 Cu 1 11.000 5.689 5.689 0.000 -0.379
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.379
77 O 2 6.000 2.624 2.624 0.000 0.753
78 O 2 6.000 2.624 2.624 -0.000 0.753
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.624 2.624 0.000 0.752
84 O 2 6.000 2.624 2.624 -0.000 0.752
85 Cu 1 11.000 5.687 5.687 0.000 -0.375
86 Cu 1 11.000 5.687 5.687 0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.623 2.623 0.000 0.753
90 O 2 6.000 2.623 2.623 0.000 0.753
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.686 5.686 -0.000 -0.372
93 Cu 1 11.000 5.688 5.688 -0.000 -0.376
94 Cu 1 11.000 5.688 5.688 0.000 -0.375
95 O 2 6.000 2.623 2.623 0.000 0.753
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.688 5.688 0.000 -0.376
98 Cu 1 11.000 5.687 5.687 0.000 -0.374
99 Cu 1 11.000 5.690 5.690 -0.000 -0.379
100 Cu 1 11.000 5.689 5.689 -0.000 -0.378
101 O 2 6.000 2.623 2.623 -0.000 0.753
102 O 2 6.000 2.624 2.624 0.000 0.753
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.379
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.379
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.688 5.688 0.000 -0.375
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.688 5.688 -0.000 -0.376
113 O 2 6.000 2.624 2.624 0.000 0.753
114 O 2 6.000 2.623 2.623 -0.000 0.754
115 Cu 1 11.000 5.688 5.688 -0.000 -0.376
116 Cu 1 11.000 5.689 5.689 -0.000 -0.377
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.689 5.689 -0.000 -0.377
119 O 2 6.000 2.623 2.623 -0.000 0.754
120 O 2 6.000 2.623 2.623 0.000 0.754
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.688 5.688 0.000 -0.376
123 Cu 1 11.000 5.689 5.689 0.000 -0.378
124 Cu 1 11.000 5.685 5.685 0.000 -0.370
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.689 5.689 0.000 -0.377
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.378
131 O 2 6.000 2.623 2.623 0.000 0.753
132 O 2 6.000 2.624 2.624 -0.000 0.753
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.377
137 O 2 6.000 2.624 2.624 0.000 0.752
138 O 2 6.000 2.624 2.624 0.000 0.752
139 Cu 1 11.000 5.688 5.688 0.000 -0.376
140 Cu 1 11.000 5.688 5.688 0.000 -0.376
141 Cu 1 11.000 5.687 5.687 0.000 -0.374
142 Cu 1 11.000 5.688 5.688 -0.000 -0.377
143 O 2 6.000 2.624 2.624 0.000 0.753
144 O 2 6.000 2.622 2.622 0.000 0.755
145 Cu 1 11.000 5.689 5.689 0.000 -0.377
146 Cu 1 11.000 5.688 5.688 -0.000 -0.377
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.372
149 O 2 6.000 2.624 2.624 0.000 0.753
150 O 2 6.000 2.623 2.623 0.000 0.755
151 Cu 1 11.000 5.688 5.688 0.000 -0.376
152 Cu 1 11.000 5.687 5.687 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.377
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.624 2.624 -0.000 0.752
156 O 2 6.000 2.623 2.623 -0.000 0.754
157 Cu 1 11.000 5.687 5.687 -0.000 -0.374
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.687 5.687 0.000 -0.374
160 Cu 1 11.000 5.689 5.689 -0.000 -0.379
161 O 2 6.000 2.623 2.623 -0.000 0.754
162 O 2 6.000 2.624 2.624 0.000 0.752
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.688 5.688 -0.000 -0.376
165 Cu 1 11.000 5.686 5.686 0.000 -0.372
166 Cu 1 11.000 5.687 5.687 -0.000 -0.375
167 O 2 6.000 2.624 2.624 0.000 0.753
168 O 2 6.000 2.623 2.623 0.000 0.753
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.624 2.624 0.000 0.753
174 O 2 6.000 2.624 2.624 0.000 0.752
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.690 5.690 -0.000 -0.379
177 Cu 1 11.000 5.691 5.691 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.380
179 O 2 6.000 2.623 2.623 -0.000 0.753
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.377
184 Cu 1 11.000 5.689 5.689 -0.000 -0.379
185 O 2 6.000 2.623 2.623 -0.000 0.754
186 O 2 6.000 2.623 2.623 -0.000 0.753
187 Cu 1 11.000 5.689 5.689 -0.000 -0.379
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.624 2.624 -0.000 0.752
192 O 2 6.000 2.623 2.623 0.000 0.753
193 Cu 1 11.000 5.688 5.688 0.000 -0.377
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.377
200 Cu 1 11.000 5.690 5.690 -0.000 -0.380
201 Cu 1 11.000 5.688 5.688 -0.000 -0.377
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.623 2.623 0.000 0.755
204 O 2 6.000 2.624 2.624 0.000 0.753
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.377
209 O 2 6.000 2.623 2.623 0.000 0.754
210 O 2 6.000 2.623 2.623 0.000 0.754
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.685 5.685 0.000 -0.371
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.377
215 O 2 6.000 2.623 2.623 0.000 0.755
216 O 2 6.000 2.623 2.623 0.000 0.754
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.689 5.689 -0.000 -0.377
220 Cu 1 11.000 5.689 5.689 -0.000 -0.379
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.624 2.624 0.000 0.752
223 Cu 1 11.000 5.689 5.689 0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.376
227 O 2 6.000 2.624 2.624 0.000 0.753
228 O 2 6.000 2.624 2.624 0.000 0.752
229 Cu 1 11.000 5.688 5.688 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.688 5.688 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.754
234 O 2 6.000 2.624 2.624 0.000 0.753
235 Cu 1 11.000 5.687 5.687 0.000 -0.375
236 Cu 1 11.000 5.688 5.688 0.000 -0.375
237 Cu 1 11.000 5.688 5.688 0.000 -0.376
238 Cu 1 11.000 5.688 5.688 0.000 -0.376
239 O 2 6.000 2.623 2.623 0.000 0.753
240 O 2 6.000 2.624 2.624 0.000 0.752
241 Cu 1 11.000 5.688 5.688 0.000 -0.376
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.688 5.688 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.754
246 O 2 6.000 2.623 2.623 0.000 0.753
247 Cu 1 11.000 5.688 5.688 -0.000 -0.377
248 Cu 1 11.000 5.688 5.688 -0.000 -0.376
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.379
251 O 2 6.000 2.624 2.624 0.000 0.753
252 O 2 6.000 2.623 2.623 0.000 0.754
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.686 5.686 0.000 -0.373
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.622 2.622 0.000 0.755
258 O 2 6.000 2.624 2.624 -0.000 0.752
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.375
263 O 2 6.000 2.623 2.623 -0.000 0.754
264 O 2 6.000 2.624 2.624 -0.000 0.753
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.371
269 O 2 6.000 2.623 2.623 0.000 0.754
270 O 2 6.000 2.623 2.623 0.000 0.754
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.688 5.688 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.754
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.687 5.687 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.688 5.688 0.000 -0.377
281 O 2 6.000 2.623 2.623 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.686 5.686 -0.000 -0.373
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.688 5.688 -0.000 -0.377
287 O 2 6.000 2.622 2.622 0.000 0.755
288 O 2 6.000 2.623 2.623 -0.000 0.754
289 Cu 1 11.000 5.687 5.687 0.000 -0.374
290 Cu 1 11.000 5.687 5.687 0.000 -0.373
291 Cu 1 11.000 5.688 5.688 -0.000 -0.377
292 Cu 1 11.000 5.688 5.688 -0.000 -0.376
293 O 2 6.000 2.623 2.623 0.000 0.753
294 O 2 6.000 2.623 2.623 -0.000 0.755
295 Cu 1 11.000 5.690 5.690 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.690 5.690 -0.000 -0.379
299 O 2 6.000 2.624 2.624 -0.000 0.753
300 O 2 6.000 2.624 2.624 -0.000 0.753
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.688 5.688 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.378
305 O 2 6.000 2.623 2.623 0.000 0.754
306 O 2 6.000 2.624 2.624 -0.000 0.753
307 Cu 1 11.000 5.689 5.689 -0.000 -0.377
308 Cu 1 11.000 5.690 5.690 -0.000 -0.379
309 Cu 1 11.000 5.689 5.689 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.624 2.624 0.000 0.753
312 O 2 6.000 2.624 2.624 -0.000 0.753
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.689 5.689 -0.000 -0.379
315 Cu 1 11.000 5.689 5.689 -0.000 -0.379
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.623 2.623 -0.000 0.753
318 O 2 6.000 2.623 2.623 -0.000 0.753
319 Cu 1 11.000 5.688 5.688 -0.000 -0.377
320 Cu 1 11.000 5.690 5.690 -0.000 -0.379
321 Cu 1 11.000 5.688 5.688 0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.377
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.688 5.688 -0.000 -0.375
326 Cu 1 11.000 5.688 5.688 0.000 -0.376
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.376
329 O 2 6.000 2.623 2.623 -0.000 0.754
330 O 2 6.000 2.623 2.623 -0.000 0.754
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 0.000 -0.377
333 Cu 1 11.000 5.689 5.689 -0.000 -0.379
334 Cu 1 11.000 5.688 5.688 -0.000 -0.377
335 O 2 6.000 2.624 2.624 -0.000 0.753
336 O 2 6.000 2.623 2.623 -0.000 0.754
337 Cu 1 11.000 5.687 5.687 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.688 5.688 -0.000 -0.377
341 O 2 6.000 2.623 2.623 0.000 0.754
342 O 2 6.000 2.624 2.624 0.000 0.753
343 Cu 1 11.000 5.687 5.687 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.686 5.686 0.000 -0.373
347 O 2 6.000 2.623 2.623 0.000 0.753
348 O 2 6.000 2.623 2.623 0.000 0.754
349 Cu 1 11.000 5.688 5.688 0.000 -0.377
350 Cu 1 11.000 5.685 5.685 0.000 -0.370
351 Cu 1 11.000 5.688 5.688 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.624 2.624 -0.000 0.752
354 O 2 6.000 2.623 2.623 0.000 0.754
355 Cu 1 11.000 5.689 5.689 -0.000 -0.379
356 Cu 1 11.000 5.689 5.689 -0.000 -0.377
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.754
360 O 2 6.000 2.623 2.623 -0.000 0.753
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.377
363 Cu 1 11.000 5.688 5.688 -0.000 -0.376
364 Cu 1 11.000 5.687 5.687 0.000 -0.375
365 O 2 6.000 2.623 2.623 0.000 0.753
366 O 2 6.000 2.624 2.624 -0.000 0.752
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 -0.000 -0.374
370 Cu 1 11.000 5.686 5.686 0.000 -0.372
371 O 2 6.000 2.624 2.624 0.000 0.752
372 O 2 6.000 2.623 2.623 0.000 0.754
373 Cu 1 11.000 5.687 5.687 0.000 -0.374
374 Cu 1 11.000 5.685 5.685 0.000 -0.370
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.688 5.688 0.000 -0.376
377 O 2 6.000 2.623 2.623 0.000 0.754
378 O 2 6.000 2.624 2.624 0.000 0.753
379 Cu 1 11.000 5.687 5.687 0.000 -0.374
380 Cu 1 11.000 5.683 5.683 0.000 -0.366
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.623 2.623 0.000 0.753
384 O 2 6.000 2.623 2.623 0.000 0.754
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.725
37 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.725
49 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.724
51 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.725
67 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.724
105 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.725
165 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.725
193 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.725
343 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.724
357 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.725
379 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.628497337122099
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -14340.6284973371
Internal Pressure [bar] = 461.8711919797
Real energy change = 0.0194113463
Predicted change in energy = -0.0000482178
Scaling factor = 0.0000000000
Step size = 0.0035693741
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1886.425
Convergence check :
Max. step size = 0.0035693741
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0004931389
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0013780123
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0001801188
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 361.8711919797
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume [angstrom^3]: 4820.635
CELL| Vector a [angstrom]: 16.891 0.000 0.000 |a| = 16.891
CELL| Vector b [angstrom]: -0.003 16.896 0.000 |b| = 16.896
CELL| Vector c [angstrom]: 0.004 0.001 16.892 |c| = 16.892
CELL| Angle (b,c), alpha [degree]: 89.997
CELL| Angle (a,c), beta [degree]: 89.986
CELL| Angle (a,b), gamma [degree]: 90.011
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409220 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413188
PW_GRID| Information for grid number 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3228E-02 Volume (a.u.^3) 32531.2549
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 26
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32531.2549
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 27
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8716E-01 Volume (a.u.^3) 32531.2549
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 28
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5083 Volume (a.u.^3) 32531.2549
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 25
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 26
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 27
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 28
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 12.9 0.00003311 -14340.6064052460 -1.43E+04
2 OT LS 0.40E-01 5.6 -14340.6022760424
3 OT CG 0.40E-01 13.0 0.00003058 -14340.6054484781 9.57E-04
4 OT LS 0.11E-01 5.7 -14340.6044746984
5 OT CG 0.11E-01 13.2 0.00003008 -14340.6051989300 2.50E-04
6 OT LS 0.28E-02 5.5 -14340.6049500166
7 OT CG 0.28E-02 12.8 0.00002996 -14340.6051338796 6.51E-05
8 OT LS 0.73E-03 5.5 -14340.6050688960
9 OT CG 0.73E-03 12.8 0.00002992 -14340.6051168151 1.71E-05
10 OT LS 0.19E-03 5.5 -14340.6050997555
11 OT CG 0.19E-03 12.8 0.00002992 -14340.6051123297 4.49E-06
12 OT LS 0.51E-04 5.5 -14340.6051078447
13 OT CG 0.51E-04 13.0 0.00002991 -14340.6051111501 1.18E-06
14 OT LS 0.13E-04 5.6 -14340.6051099705
15 OT CG 0.13E-04 12.9 0.00002991 -14340.6051108398 3.10E-07
16 OT LS 0.35E-05 5.5 -14340.6051105295
17 OT CG 0.35E-05 12.8 0.00002991 -14340.6051107582 8.16E-08
18 OT LS 0.92E-06 5.5 -14340.6051106766
19 OT CG 0.92E-06 12.8 0.00002991 -14340.6051107367 2.15E-08
20 OT LS 0.24E-06 5.6 -14340.6051107153
21 OT CG 0.24E-06 12.9 0.00002991 -14340.6051107311 5.65E-09
22 OT LS 0.64E-07 5.6 -14340.6051107254
23 OT CG 0.64E-07 12.8 0.00002991 -14340.6051107296 1.48E-09
24 OT LS 0.17E-07 5.6 -14340.6051107281
25 OT CG 0.17E-07 13.0 0.00002991 -14340.6051107292 3.93E-10
26 OT LS 0.44E-08 5.5 -14340.6051107288
27 OT CG 0.44E-08 12.8 0.00002991 -14340.6051107291 1.02E-10
28 OT LS 0.12E-08 5.5 -14340.6051107290
29 OT CG 0.12E-08 12.8 0.00002991 -14340.6051107291 2.73E-11
30 OT LS 0.30E-09 5.5 -14340.6051107290
31 OT CG 0.30E-09 13.0 0.00002991 -14340.6051107291 9.09E-12
32 OT LS 0.92E-10 5.5 -14340.6051107291
33 OT CG 0.92E-10 12.8 0.00002991 -14340.6051107291 1.82E-12
34 OT LS 0.18E-09 5.8 -14340.6051107291
35 OT CG 0.18E-09 12.9 0.00002991 -14340.6051107291 1.82E-12
36 OT LS 0.37E-09 5.5 -14340.6051107291
37 OT CG 0.37E-09 12.8 0.00002991 -14340.6051107290 9.09E-12
38 OT LS 0.96E-10 5.6 -14340.6051107290
39 OT CG 0.96E-10 12.8 0.00002991 -14340.6051107290 3.64E-12
40 OT LS 0.19E-09 5.5 -14340.6051107290
41 OT CG 0.19E-09 12.8 0.00002991 -14340.6051107290 1.82E-12
42 OT LS 0.38E-09 5.5 -14340.6051107290
43 OT CG 0.38E-09 12.9 0.00002991 -14340.6051107290 1.09E-11
44 OT LS 0.10E-09 5.7 -14340.6051107290
45 OT CG 0.10E-09 13.0 0.00002991 -14340.6051107290 0.00E+00
46 OT LS 0.21E-09 5.5 -14340.6051107290
47 OT CG 0.21E-09 12.8 0.00002991 -14340.6051107290 7.28E-12
48 OT LS 0.42E-09 5.5 -14340.6051107290
49 OT CG 0.42E-09 14.2 0.00002991 -14340.6051107290 9.09E-12
50 OT LS 0.11E-09 5.6 -14340.6051107290
51 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107290 3.64E-12
52 OT LS 0.23E-09 5.5 -14340.6051107290
53 OT CG 0.23E-09 12.8 0.00002991 -14340.6051107290 3.64E-12
54 OT LS 0.45E-09 5.6 -14340.6051107290
55 OT CG 0.45E-09 13.0 0.00002991 -14340.6051107290 1.27E-11
56 OT LS 0.13E-09 5.5 -14340.6051107290
57 OT CG 0.13E-09 12.9 0.00002991 -14340.6051107290 1.82E-12
58 OT LS 0.27E-09 5.5 -14340.6051107290
59 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107290 7.28E-12
60 OT LS 0.72E-10 6.7 -14340.6051107290
61 OT CG 0.72E-10 12.8 0.00002991 -14340.6051107290 1.82E-12
62 OT LS 0.14E-09 5.5 -14340.6051107290
63 OT CG 0.14E-09 12.9 0.00002991 -14340.6051107290 1.82E-12
64 OT LS 0.29E-09 5.6 -14340.6051107290
65 OT CG 0.29E-09 13.1 0.00002991 -14340.6051107290 5.46E-12
66 OT LS 0.57E-09 5.5 -14340.6051107290
67 OT CG 0.57E-09 12.9 0.00002991 -14340.6051107290 1.27E-11
68 OT LS 0.14E-09 5.5 -14340.6051107289
69 OT CG 0.14E-09 12.8 0.00002991 -14340.6051107290 1.82E-12
70 OT LS 0.27E-09 5.6 -14340.6051107290
71 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107290 9.09E-12
72 OT LS 0.55E-09 5.5 -14340.6051107289
73 OT CG 0.55E-09 14.0 0.00002991 -14340.6051107289 1.09E-11
74 OT LS 0.13E-09 5.6 -14340.6051107289
75 OT CG 0.13E-09 12.8 0.00002991 -14340.6051107289 3.64E-12
76 OT LS 0.27E-09 5.6 -14340.6051107289
77 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107289 7.28E-12
78 OT LS 0.73E-10 5.5 -14340.6051107289
79 OT CG 0.73E-10 12.8 0.00002991 -14340.6051107289 3.64E-12
80 OT LS 0.15E-09 5.6 -14340.6051107289
81 OT CG 0.15E-09 12.8 0.00002991 -14340.6051107289 1.82E-12
82 OT LS 0.29E-09 5.5 -14340.6051107289
83 OT CG 0.29E-09 12.9 0.00002991 -14340.6051107289 7.28E-12
84 OT LS 0.58E-09 5.7 -14340.6051107289
85 OT CG 0.58E-09 12.9 0.00002991 -14340.6051107289 1.09E-11
86 OT LS 0.16E-09 5.5 -14340.6051107289
87 OT CG 0.16E-09 12.9 0.00002991 -14340.6051107289 3.64E-12
88 OT LS 0.32E-09 5.5 -14340.6051107289
89 OT CG 0.32E-09 12.8 0.00002991 -14340.6051107289 9.09E-12
90 OT LS 0.92E-10 5.5 -14340.6051107289
91 OT CG 0.92E-10 12.8 0.00002991 -14340.6051107289 0.00E+00
92 OT LS 0.18E-09 5.6 -14340.6051107289
93 OT CG 0.18E-09 12.9 0.00002991 -14340.6051107289 9.09E-12
94 OT LS 0.37E-09 5.6 -14340.6051107289
95 OT CG 0.37E-09 12.9 0.00002991 -14340.6051107289 5.46E-12
96 OT LS 0.11E-09 5.6 -14340.6051107289
97 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107289 3.64E-12
98 OT LS 0.22E-09 5.5 -14340.6051107289
99 OT CG 0.22E-09 12.9 0.00002991 -14340.6051107289 1.82E-12
100 OT LS 0.43E-09 5.5 -14340.6051107289
101 OT CG 0.43E-09 12.8 0.00002991 -14340.6051107289 1.09E-11
102 OT LS 0.10E-09 5.6 -14340.6051107289
103 OT CG 0.10E-09 12.9 0.00002991 -14340.6051107289 5.46E-12
104 OT LS 0.20E-09 5.6 -14340.6051107289
105 OT CG 0.20E-09 12.9 0.00002991 -14340.6051107289 5.46E-12
106 OT LS 0.41E-09 5.5 -14340.6051107289
107 OT CG 0.41E-09 12.8 0.00002991 -14340.6051107288 9.09E-12
108 OT LS 0.12E-09 7.2 -14340.6051107288
109 OT CG 0.12E-09 12.8 0.00002991 -14340.6051107288 1.82E-12
110 OT LS 0.23E-09 5.5 -14340.6051107288
111 OT CG 0.23E-09 12.8 0.00002991 -14340.6051107288 5.46E-12
112 OT LS 0.47E-09 5.5 -14340.6051107288
113 OT CG 0.47E-09 12.9 0.00002991 -14340.6051107288 1.09E-11
114 OT LS 0.11E-09 5.6 -14340.6051107288
115 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107288 1.82E-12
116 OT LS 0.22E-09 5.5 -14340.6051107288
117 OT CG 0.22E-09 12.8 0.00002991 -14340.6051107288 5.46E-12
118 OT LS 0.45E-09 5.5 -14340.6051107288
119 OT CG 0.45E-09 12.8 0.00002991 -14340.6051107288 1.09E-11
120 OT LS 0.13E-09 5.5 -14340.6051107288
121 OT CG 0.13E-09 12.9 0.00002991 -14340.6051107288 1.82E-12
122 OT LS 0.26E-09 5.5 -14340.6051107288
123 OT CG 0.26E-09 12.9 0.00002991 -14340.6051107288 7.28E-12
124 OT LS 0.51E-09 5.6 -14340.6051107288
125 OT CG 0.51E-09 12.8 0.00002991 -14340.6051107288 1.27E-11
126 OT LS 0.13E-09 5.5 -14340.6051107288
127 OT CG 0.13E-09 12.7 0.00002991 -14340.6051107288 1.82E-12
128 OT LS 0.27E-09 5.5 -14340.6051107288
129 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107288 9.09E-12
130 OT LS 0.72E-10 5.5 -14340.6051107288
131 OT CG 0.72E-10 12.7 0.00002991 -14340.6051107288 1.82E-12
132 OT LS 0.14E-09 5.5 -14340.6051107288
133 OT CG 0.14E-09 12.8 0.00002991 -14340.6051107288 0.00E+00
134 OT LS 0.29E-09 5.5 -14340.6051107288
135 OT CG 0.29E-09 12.9 0.00002991 -14340.6051107288 5.46E-12
136 OT LS 0.58E-09 5.5 -14340.6051107288
137 OT CG 0.58E-09 12.8 0.00002991 -14340.6051107288 1.64E-11
138 OT LS 0.15E-09 5.5 -14340.6051107287
139 OT CG 0.15E-09 12.9 0.00002991 -14340.6051107288 1.82E-12
140 OT LS 0.30E-09 5.5 -14340.6051107287
141 OT CG 0.30E-09 12.8 0.00002991 -14340.6051107287 9.09E-12
142 OT LS 0.77E-10 5.5 -14340.6051107287
143 OT CG 0.77E-10 12.8 0.00002991 -14340.6051107287 1.82E-12
144 OT LS 0.15E-09 5.5 -14340.6051107287
145 OT CG 0.15E-09 13.0 0.00002991 -14340.6051107287 5.46E-12
146 OT LS 0.31E-09 5.5 -14340.6051107287
147 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107287 5.46E-12
148 OT LS 0.97E-10 5.6 -14340.6051107287
149 OT CG 0.97E-10 12.8 0.00002991 -14340.6051107287 1.82E-12
150 OT LS 0.19E-09 5.5 -14340.6051107287
151 OT CG 0.19E-09 12.8 0.00002991 -14340.6051107287 3.64E-12
152 OT LS 0.39E-09 5.6 -14340.6051107287
153 OT CG 0.39E-09 12.9 0.00002991 -14340.6051107287 7.28E-12
154 OT LS 0.83E-10 5.6 -14340.6051107287
155 OT CG 0.83E-10 12.9 0.00002991 -14340.6051107287 5.46E-12
156 OT LS 0.17E-09 5.5 -14340.6051107287
157 OT CG 0.17E-09 12.9 0.00002991 -14340.6051107287 1.82E-12
158 OT LS 0.33E-09 5.5 -14340.6051107287
159 OT CG 0.33E-09 12.7 0.00002991 -14340.6051107287 7.28E-12
160 OT LS 0.79E-10 5.5 -14340.6051107287
161 OT CG 0.79E-10 12.8 0.00002991 -14340.6051107287 1.82E-12
162 OT LS 0.16E-09 5.7 -14340.6051107287
163 OT CG 0.16E-09 12.9 0.00002991 -14340.6051107287 3.64E-12
164 OT LS 0.31E-09 5.6 -14340.6051107287
165 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107287 7.28E-12
166 OT LS 0.88E-10 5.5 -14340.6051107287
167 OT CG 0.88E-10 12.9 0.00002991 -14340.6051107287 3.64E-12
168 OT LS 0.18E-09 5.5 -14340.6051107287
169 OT CG 0.18E-09 12.8 0.00002991 -14340.6051107287 3.64E-12
170 OT LS 0.35E-09 5.5 -14340.6051107287
171 OT CG 0.35E-09 12.7 0.00002991 -14340.6051107287 7.28E-12
172 OT LS 0.97E-10 5.7 -14340.6051107287
173 OT CG 0.97E-10 12.8 0.00002991 -14340.6051107287 3.64E-12
174 OT LS 0.19E-09 5.6 -14340.6051107287
175 OT CG 0.19E-09 12.9 0.00002991 -14340.6051107287 5.46E-12
176 OT LS 0.39E-09 5.5 -14340.6051107287
177 OT CG 0.39E-09 12.8 0.00002991 -14340.6051107287 5.46E-12
178 OT LS 0.82E-10 5.6 -14340.6051107286
179 OT CG 0.82E-10 12.7 0.00002991 -14340.6051107287 3.64E-12
180 OT LS 0.16E-09 5.5 -14340.6051107287
181 OT CG 0.16E-09 12.7 0.00002991 -14340.6051107287 5.46E-12
182 OT LS 0.33E-09 5.6 -14340.6051107286
183 OT CG 0.33E-09 12.9 0.00002991 -14340.6051107286 5.46E-12
184 OT LS 0.77E-10 5.6 -14340.6051107286
185 OT CG 0.77E-10 12.9 0.00002991 -14340.6051107286 1.82E-12
186 OT LS 0.15E-09 5.5 -14340.6051107286
187 OT CG 0.15E-09 12.8 0.00002991 -14340.6051107286 7.28E-12
188 OT LS 0.31E-09 5.6 -14340.6051107286
189 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107286 3.64E-12
190 OT LS 0.85E-10 5.5 -14340.6051107286
191 OT CG 0.85E-10 13.9 0.00002991 -14340.6051107286 5.46E-12
192 OT LS 0.17E-09 5.7 -14340.6051107286
193 OT CG 0.17E-09 15.1 0.00002991 -14340.6051107286 3.64E-12
194 OT LS 0.34E-09 5.6 -14340.6051107286
195 OT CG 0.34E-09 12.8 0.00002991 -14340.6051107286 5.46E-12
196 OT LS 0.91E-10 5.5 -14340.6051107286
197 OT CG 0.91E-10 12.7 0.00002991 -14340.6051107286 1.82E-12
198 OT LS 0.18E-09 5.5 -14340.6051107286
199 OT CG 0.18E-09 12.8 0.00002991 -14340.6051107286 3.64E-12
200 OT LS 0.37E-09 5.6 -14340.6051107286
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995124620 0.0004875380
Core density on regular grids: 3583.9999686105 -0.0000313895
Total charge density on r-space grids: 0.0004561484
Total charge density g-space grids: 0.0004561484
Overlap energy of the core charge distribution: 0.00003141061571
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.14271598566665
Hartree energy: 2736.99206511802686
Exchange-correlation energy: -2446.13524214144945
Dispersion energy: -3.53232839871038
DFT+U energy: 20.39209678202605
Total energy: -14340.60511072860572
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000148506
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.377908 5.377908 0.244184 -0.000000
2 Cu 1 5.383961 5.383962 0.232077 -0.000000
3 Cu 1 5.382531 5.382531 0.234938 -0.000000
4 Cu 1 5.384352 5.384352 0.231296 -0.000000
5 O 2 3.230309 3.230309 -0.460617 0.000000
6 O 2 3.234184 3.234184 -0.468367 0.000000
7 Cu 1 5.383451 5.383451 0.233097 -0.000000
8 Cu 1 5.384807 5.384807 0.230387 -0.000000
9 Cu 1 5.383970 5.383970 0.232060 -0.000000
10 Cu 1 5.377824 5.377824 0.244353 -0.000000
11 O 2 3.233257 3.233257 -0.466515 0.000000
12 O 2 3.234193 3.234193 -0.468386 0.000000
13 Cu 1 5.383849 5.383849 0.232302 -0.000000
14 Cu 1 5.388575 5.388575 0.222850 -0.000000
15 Cu 1 5.383563 5.383563 0.232875 -0.000000
16 Cu 1 5.383304 5.383304 0.233391 -0.000000
17 O 2 3.233553 3.233553 -0.467105 0.000000
18 O 2 3.232380 3.232380 -0.464759 0.000000
19 Cu 1 5.380004 5.380004 0.239993 -0.000000
20 Cu 1 5.389647 5.389647 0.220706 0.000000
21 Cu 1 5.380580 5.380581 0.238839 -0.000000
22 Cu 1 5.383577 5.383577 0.232847 -0.000000
23 O 2 3.232327 3.232327 -0.464655 0.000000
24 O 2 3.232703 3.232703 -0.465407 0.000000
25 Cu 1 5.385183 5.385183 0.229634 -0.000000
26 Cu 1 5.387541 5.387541 0.224918 -0.000000
27 Cu 1 5.382393 5.382393 0.235215 -0.000000
28 Cu 1 5.381268 5.381268 0.237463 0.000000
29 O 2 3.231470 3.231470 -0.462940 0.000000
30 O 2 3.231872 3.231872 -0.463744 0.000000
31 Cu 1 5.387610 5.387610 0.224780 -0.000000
32 Cu 1 5.383254 5.383254 0.233492 -0.000000
33 Cu 1 5.381751 5.381751 0.236499 -0.000000
34 Cu 1 5.382072 5.382072 0.235856 -0.000000
35 O 2 3.232369 3.232369 -0.464739 0.000000
36 O 2 3.231952 3.231952 -0.463903 0.000000
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38 Cu 1 5.385313 5.385313 0.229373 -0.000000
39 Cu 1 5.377032 5.377032 0.245935 -0.000000
40 Cu 1 5.385134 5.385134 0.229733 -0.000000
41 O 2 3.231398 3.231398 -0.462796 0.000000
42 O 2 3.232143 3.232143 -0.464286 0.000000
43 Cu 1 5.387290 5.387290 0.225421 0.000000
44 Cu 1 5.387389 5.387389 0.225223 -0.000000
45 Cu 1 5.379879 5.379879 0.240242 -0.000000
46 Cu 1 5.383615 5.383615 0.232770 -0.000000
47 O 2 3.231239 3.231239 -0.462478 0.000000
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50 Cu 1 5.383751 5.383751 0.232499 -0.000000
51 Cu 1 5.380042 5.380042 0.239916 -0.000000
52 Cu 1 5.383371 5.383371 0.233258 -0.000000
53 O 2 3.230045 3.230045 -0.460090 0.000000
54 O 2 3.234462 3.234462 -0.468924 0.000000
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56 Cu 1 5.381390 5.381390 0.237220 -0.000000
57 Cu 1 5.380369 5.380369 0.239262 -0.000000
58 Cu 1 5.385759 5.385759 0.228481 -0.000000
59 O 2 3.231419 3.231419 -0.462838 0.000000
60 O 2 3.235370 3.235370 -0.470740 0.000000
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62 Cu 1 5.383814 5.383814 0.232372 -0.000000
63 Cu 1 5.380895 5.380895 0.238210 -0.000000
64 Cu 1 5.383557 5.383557 0.232886 -0.000000
65 O 2 3.233966 3.233966 -0.467932 0.000000
66 O 2 3.234617 3.234617 -0.469234 0.000000
67 Cu 1 5.389348 5.389348 0.221304 -0.000000
68 Cu 1 5.389306 5.389306 0.221388 -0.000000
69 Cu 1 5.375170 5.375170 0.249661 -0.000000
70 Cu 1 5.383643 5.383643 0.232713 -0.000000
71 O 2 3.231957 3.231956 -0.463913 0.000000
72 O 2 3.231719 3.231719 -0.463438 0.000000
73 Cu 1 5.382813 5.382813 0.234374 -0.000000
74 Cu 1 5.384210 5.384210 0.231581 -0.000000
75 Cu 1 5.383736 5.383736 0.232527 -0.000000
76 Cu 1 5.383253 5.383253 0.233495 -0.000000
77 O 2 3.232090 3.232090 -0.464180 0.000000
78 O 2 3.234654 3.234654 -0.469307 0.000000
79 Cu 1 5.380014 5.380014 0.239972 -0.000000
80 Cu 1 5.384610 5.384610 0.230780 -0.000000
81 Cu 1 5.383259 5.383259 0.233483 -0.000000
82 Cu 1 5.383601 5.383601 0.232799 -0.000000
83 O 2 3.234203 3.234203 -0.468406 0.000000
84 O 2 3.236207 3.236207 -0.472415 0.000000
85 Cu 1 5.381427 5.381427 0.237145 -0.000000
86 Cu 1 5.387831 5.387831 0.224337 0.000000
87 Cu 1 5.381791 5.381792 0.236417 -0.000000
88 Cu 1 5.380906 5.380906 0.238188 -0.000000
89 O 2 3.233128 3.233128 -0.466256 0.000000
90 O 2 3.233526 3.233526 -0.467053 0.000000
91 Cu 1 5.380831 5.380831 0.238338 -0.000000
92 Cu 1 5.385237 5.385237 0.229527 0.000000
93 Cu 1 5.382936 5.382936 0.234128 -0.000000
94 Cu 1 5.382443 5.382443 0.235114 -0.000000
95 O 2 3.233225 3.233225 -0.466451 0.000000
96 O 2 3.231832 3.231832 -0.463664 0.000000
97 Cu 1 5.379477 5.379477 0.241046 -0.000000
98 Cu 1 5.385584 5.385584 0.228831 0.000000
99 Cu 1 5.385859 5.385859 0.228283 -0.000000
100 Cu 1 5.382949 5.382949 0.234101 -0.000000
101 O 2 3.234097 3.234097 -0.468194 0.000000
102 O 2 3.233241 3.233241 -0.466482 0.000000
103 Cu 1 5.385767 5.385767 0.228467 -0.000000
104 Cu 1 5.385187 5.385187 0.229626 -0.000000
105 Cu 1 5.380901 5.380901 0.238197 0.000000
106 Cu 1 5.384396 5.384396 0.231207 -0.000000
107 O 2 3.233959 3.233959 -0.467918 -0.000000
108 O 2 3.233356 3.233356 -0.466712 0.000000
109 Cu 1 5.383886 5.383886 0.232227 -0.000000
110 Cu 1 5.382853 5.382853 0.234294 0.000000
111 Cu 1 5.383114 5.383114 0.233772 -0.000000
112 Cu 1 5.382221 5.382221 0.235558 -0.000000
113 O 2 3.234615 3.234615 -0.469231 0.000000
114 O 2 3.233140 3.233140 -0.466279 0.000000
115 Cu 1 5.382653 5.382653 0.234695 -0.000000
116 Cu 1 5.386433 5.386433 0.227134 0.000000
117 Cu 1 5.381574 5.381574 0.236853 -0.000000
118 Cu 1 5.382339 5.382339 0.235321 -0.000000
119 O 2 3.233335 3.233335 -0.466669 0.000000
120 O 2 3.233387 3.233387 -0.466773 0.000000
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122 Cu 1 5.381747 5.381747 0.236506 0.000000
123 Cu 1 5.382929 5.382929 0.234142 -0.000000
124 Cu 1 5.383102 5.383102 0.233795 0.000000
125 O 2 3.234739 3.234739 -0.469479 -0.000000
126 O 2 3.232889 3.232889 -0.465779 0.000000
127 Cu 1 5.382854 5.382854 0.234292 0.000000
128 Cu 1 5.382353 5.382353 0.235294 -0.000000
129 Cu 1 5.383693 5.383693 0.232614 -0.000000
130 Cu 1 5.383928 5.383928 0.232144 0.000000
131 O 2 3.234529 3.234529 -0.469058 0.000000
132 O 2 3.235114 3.235114 -0.470227 -0.000000
133 Cu 1 5.382509 5.382509 0.234982 0.000000
134 Cu 1 5.382399 5.382399 0.235201 -0.000000
135 Cu 1 5.384936 5.384936 0.230128 -0.000000
136 Cu 1 5.382536 5.382536 0.234929 -0.000000
137 O 2 3.235455 3.235455 -0.470911 0.000000
138 O 2 3.235387 3.235387 -0.470774 0.000000
139 Cu 1 5.383271 5.383271 0.233459 0.000000
140 Cu 1 5.383624 5.383624 0.232751 0.000000
141 Cu 1 5.381306 5.381306 0.237388 -0.000000
142 Cu 1 5.384540 5.384540 0.230920 0.000000
143 O 2 3.234113 3.234113 -0.468226 0.000000
144 O 2 3.232757 3.232757 -0.465513 0.000000
145 Cu 1 5.384434 5.384434 0.231132 -0.000000
146 Cu 1 5.383103 5.383103 0.233795 0.000000
147 Cu 1 5.383047 5.383047 0.233907 -0.000000
148 Cu 1 5.386288 5.386288 0.227423 0.000000
149 O 2 3.233740 3.233740 -0.467479 0.000000
150 O 2 3.231384 3.231384 -0.462768 0.000000
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152 Cu 1 5.378713 5.378713 0.242575 -0.000000
153 Cu 1 5.386515 5.386515 0.226969 0.000000
154 Cu 1 5.387524 5.387524 0.224953 -0.000000
155 O 2 3.235660 3.235660 -0.471320 0.000000
156 O 2 3.231024 3.231024 -0.462049 0.000000
157 Cu 1 5.384487 5.384487 0.231026 0.000000
158 Cu 1 5.383622 5.383622 0.232757 0.000000
159 Cu 1 5.381220 5.381220 0.237559 -0.000000
160 Cu 1 5.383986 5.383986 0.232028 -0.000000
161 O 2 3.233644 3.233644 -0.467288 -0.000000
162 O 2 3.233717 3.233717 -0.467435 0.000000
163 Cu 1 5.385468 5.385468 0.229064 0.000000
164 Cu 1 5.383966 5.383966 0.232067 0.000000
165 Cu 1 5.378651 5.378651 0.242699 -0.000000
166 Cu 1 5.384093 5.384093 0.231813 0.000000
167 O 2 3.234338 3.234338 -0.468677 0.000000
168 O 2 3.232450 3.232450 -0.464901 0.000000
169 Cu 1 5.384215 5.384215 0.231570 -0.000000
170 Cu 1 5.386446 5.386446 0.227109 -0.000000
171 Cu 1 5.378836 5.378836 0.242329 -0.000000
172 Cu 1 5.383846 5.383846 0.232308 -0.000000
173 O 2 3.233842 3.233842 -0.467685 0.000000
174 O 2 3.233668 3.233668 -0.467336 0.000000
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176 Cu 1 5.384906 5.384906 0.230187 -0.000000
177 Cu 1 5.387493 5.387493 0.225014 -0.000000
178 Cu 1 5.387842 5.387842 0.224317 -0.000000
179 O 2 3.234986 3.234986 -0.469971 0.000000
180 O 2 3.231676 3.231676 -0.463353 0.000000
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182 Cu 1 5.385254 5.385254 0.229491 0.000000
183 Cu 1 5.385251 5.385251 0.229498 -0.000000
184 Cu 1 5.384307 5.384307 0.231387 -0.000000
185 O 2 3.233703 3.233703 -0.467405 0.000000
186 O 2 3.232887 3.232887 -0.465774 0.000000
187 Cu 1 5.383837 5.383838 0.232325 -0.000000
188 Cu 1 5.385761 5.385761 0.228477 0.000000
189 Cu 1 5.378501 5.378502 0.242997 -0.000000
190 Cu 1 5.384723 5.384723 0.230553 -0.000000
191 O 2 3.235745 3.235745 -0.471490 0.000000
192 O 2 3.232897 3.232897 -0.465793 0.000000
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194 Cu 1 5.384914 5.384914 0.230171 -0.000000
195 Cu 1 5.385963 5.385963 0.228074 -0.000000
196 Cu 1 5.383176 5.383176 0.233647 -0.000000
197 O 2 3.229273 3.229273 -0.458546 0.000000
198 O 2 3.231158 3.231158 -0.462316 0.000000
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200 Cu 1 5.389575 5.389575 0.220851 -0.000000
201 Cu 1 5.381622 5.381622 0.236755 -0.000000
202 Cu 1 5.383616 5.383616 0.232767 -0.000000
203 O 2 3.229605 3.229605 -0.459211 0.000000
204 O 2 3.232619 3.232619 -0.465238 0.000000
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206 Cu 1 5.386869 5.386869 0.226262 -0.000000
207 Cu 1 5.385517 5.385517 0.228966 -0.000000
208 Cu 1 5.384204 5.384204 0.231591 -0.000000
209 O 2 3.230808 3.230807 -0.461615 0.000000
210 O 2 3.231150 3.231150 -0.462300 0.000000
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212 Cu 1 5.384371 5.384371 0.231258 0.000000
213 Cu 1 5.382746 5.382746 0.234508 -0.000000
214 Cu 1 5.383549 5.383549 0.232902 -0.000000
215 O 2 3.230784 3.230784 -0.461568 0.000000
216 O 2 3.231107 3.231107 -0.462213 0.000000
217 Cu 1 5.382718 5.382718 0.234563 0.000000
218 Cu 1 5.384574 5.384574 0.230853 -0.000000
219 Cu 1 5.381908 5.381908 0.236183 -0.000000
220 Cu 1 5.383475 5.383475 0.233050 -0.000000
221 O 2 3.231676 3.231676 -0.463352 0.000000
222 O 2 3.235913 3.235913 -0.471827 0.000000
223 Cu 1 5.383353 5.383353 0.233295 -0.000000
224 Cu 1 5.383933 5.383933 0.232135 -0.000000
225 Cu 1 5.383252 5.383252 0.233496 -0.000000
226 Cu 1 5.380338 5.380338 0.239323 0.000000
227 O 2 3.233853 3.233853 -0.467706 0.000000
228 O 2 3.234794 3.234794 -0.469589 0.000000
229 Cu 1 5.380809 5.380809 0.238383 -0.000000
230 Cu 1 5.386034 5.386034 0.227931 0.000000
231 Cu 1 5.379283 5.379283 0.241435 -0.000000
232 Cu 1 5.385396 5.385396 0.229208 0.000000
233 O 2 3.232763 3.232763 -0.465526 0.000000
234 O 2 3.233998 3.233998 -0.467996 0.000000
235 Cu 1 5.377469 5.377469 0.245062 0.000000
236 Cu 1 5.382387 5.382387 0.235226 0.000000
237 Cu 1 5.382519 5.382519 0.234963 -0.000000
238 Cu 1 5.384308 5.384308 0.231384 -0.000000
239 O 2 3.232979 3.232979 -0.465958 0.000000
240 O 2 3.234261 3.234261 -0.468523 0.000000
241 Cu 1 5.381749 5.381749 0.236502 0.000000
242 Cu 1 5.382259 5.382259 0.235483 -0.000000
243 Cu 1 5.384094 5.384094 0.231811 -0.000000
244 Cu 1 5.386015 5.386015 0.227970 -0.000000
245 O 2 3.231680 3.231680 -0.463360 0.000000
246 O 2 3.233153 3.233153 -0.466305 0.000000
247 Cu 1 5.382294 5.382294 0.235413 0.000000
248 Cu 1 5.381986 5.381986 0.236028 -0.000000
249 Cu 1 5.381883 5.381883 0.236235 -0.000000
250 Cu 1 5.385293 5.385294 0.229413 -0.000000
251 O 2 3.233735 3.233735 -0.467470 0.000000
252 O 2 3.232830 3.232830 -0.465661 0.000000
253 Cu 1 5.386045 5.386045 0.227911 -0.000000
254 Cu 1 5.383332 5.383332 0.233335 -0.000000
255 Cu 1 5.376820 5.376820 0.246361 0.000000
256 Cu 1 5.384256 5.384256 0.231487 -0.000000
257 O 2 3.231253 3.231253 -0.462506 0.000000
258 O 2 3.234250 3.234250 -0.468500 0.000000
259 Cu 1 5.384365 5.384365 0.231270 -0.000000
260 Cu 1 5.385111 5.385111 0.229778 -0.000000
261 Cu 1 5.380796 5.380796 0.238408 -0.000000
262 Cu 1 5.382194 5.382194 0.235612 -0.000000
263 O 2 3.233195 3.233195 -0.466390 0.000000
264 O 2 3.233952 3.233952 -0.467904 0.000000
265 Cu 1 5.383335 5.383335 0.233331 -0.000000
266 Cu 1 5.391691 5.391691 0.216618 0.000000
267 Cu 1 5.384986 5.384986 0.230028 -0.000000
268 Cu 1 5.377569 5.377569 0.244863 -0.000000
269 O 2 3.230891 3.230891 -0.461783 0.000000
270 O 2 3.230692 3.230692 -0.461384 0.000000
271 Cu 1 5.386424 5.386424 0.227152 -0.000000
272 Cu 1 5.392333 5.392333 0.215334 -0.000000
273 Cu 1 5.385648 5.385648 0.228704 -0.000000
274 Cu 1 5.384059 5.384059 0.231883 -0.000000
275 O 2 3.230165 3.230165 -0.460329 0.000000
276 O 2 3.229972 3.229972 -0.459944 0.000000
277 Cu 1 5.388100 5.388100 0.223800 -0.000000
278 Cu 1 5.384459 5.384459 0.231083 0.000000
279 Cu 1 5.385063 5.385063 0.229875 -0.000000
280 Cu 1 5.380723 5.380723 0.238554 -0.000000
281 O 2 3.230270 3.230270 -0.460540 0.000000
282 O 2 3.229420 3.229420 -0.458840 0.000000
283 Cu 1 5.385286 5.385286 0.229427 -0.000000
284 Cu 1 5.388815 5.388815 0.222369 0.000000
285 Cu 1 5.384911 5.384911 0.230178 -0.000000
286 Cu 1 5.379543 5.379543 0.240913 -0.000000
287 O 2 3.230945 3.230945 -0.461891 0.000000
288 O 2 3.231702 3.231702 -0.463404 0.000000
289 Cu 1 5.380661 5.380661 0.238679 -0.000000
290 Cu 1 5.381721 5.381721 0.236558 0.000000
291 Cu 1 5.388404 5.388404 0.223192 -0.000000
292 Cu 1 5.383265 5.383265 0.233469 -0.000000
293 O 2 3.230915 3.230915 -0.461830 0.000000
294 O 2 3.231887 3.231887 -0.463775 0.000000
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296 Cu 1 5.384425 5.384425 0.231150 -0.000000
297 Cu 1 5.385268 5.385268 0.229464 -0.000000
298 Cu 1 5.384169 5.384169 0.231662 -0.000000
299 O 2 3.232724 3.232724 -0.465449 0.000000
300 O 2 3.234811 3.234811 -0.469621 -0.000000
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302 Cu 1 5.384711 5.384711 0.230578 -0.000000
303 Cu 1 5.381992 5.381992 0.236017 -0.000000
304 Cu 1 5.382777 5.382777 0.234446 -0.000000
305 O 2 3.231382 3.231382 -0.462764 0.000000
306 O 2 3.233665 3.233665 -0.467330 0.000000
307 Cu 1 5.382731 5.382732 0.234537 -0.000000
308 Cu 1 5.386885 5.386885 0.226231 -0.000000
309 Cu 1 5.387378 5.387378 0.225245 -0.000000
310 Cu 1 5.383404 5.383404 0.233192 -0.000000
311 O 2 3.232437 3.232437 -0.464873 0.000000
312 O 2 3.233573 3.233573 -0.467147 -0.000000
313 Cu 1 5.384486 5.384486 0.231027 -0.000000
314 Cu 1 5.383985 5.383985 0.232030 -0.000000
315 Cu 1 5.383333 5.383333 0.233334 -0.000000
316 Cu 1 5.387615 5.387615 0.224771 -0.000000
317 O 2 3.233770 3.233770 -0.467540 0.000000
318 O 2 3.232986 3.232986 -0.465972 0.000000
319 Cu 1 5.385147 5.385148 0.229705 -0.000000
320 Cu 1 5.383465 5.383465 0.233070 -0.000000
321 Cu 1 5.378966 5.378966 0.242068 -0.000000
322 Cu 1 5.382350 5.382350 0.235301 -0.000000
323 O 2 3.232577 3.232577 -0.465154 0.000000
324 O 2 3.232953 3.232953 -0.465906 0.000000
325 Cu 1 5.384523 5.384523 0.230955 -0.000000
326 Cu 1 5.385009 5.385009 0.229981 0.000000
327 Cu 1 5.379989 5.379989 0.240021 -0.000000
328 Cu 1 5.383810 5.383810 0.232381 -0.000000
329 O 2 3.233308 3.233308 -0.466616 -0.000000
330 O 2 3.231883 3.231883 -0.463767 0.000000
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332 Cu 1 5.386601 5.386601 0.226798 -0.000000
333 Cu 1 5.384275 5.384275 0.231450 -0.000000
334 Cu 1 5.382443 5.382443 0.235115 -0.000000
335 O 2 3.233436 3.233436 -0.466871 -0.000000
336 O 2 3.231814 3.231814 -0.463628 0.000000
337 Cu 1 5.385360 5.385360 0.229280 0.000000
338 Cu 1 5.382180 5.382180 0.235640 0.000000
339 Cu 1 5.379247 5.379247 0.241506 -0.000000
340 Cu 1 5.382259 5.382260 0.235481 -0.000000
341 O 2 3.232750 3.232750 -0.465501 0.000000
342 O 2 3.232863 3.232863 -0.465726 0.000000
343 Cu 1 5.383820 5.383820 0.232360 0.000000
344 Cu 1 5.384993 5.384993 0.230015 -0.000000
345 Cu 1 5.382153 5.382153 0.235694 0.000000
346 Cu 1 5.381988 5.381989 0.236023 -0.000000
347 O 2 3.233596 3.233596 -0.467192 0.000000
348 O 2 3.231695 3.231695 -0.463391 0.000000
349 Cu 1 5.382692 5.382692 0.234616 -0.000000
350 Cu 1 5.380651 5.380651 0.238698 0.000000
351 Cu 1 5.380850 5.380850 0.238300 -0.000000
352 Cu 1 5.383574 5.383574 0.232851 -0.000000
353 O 2 3.235574 3.235574 -0.471149 0.000000
354 O 2 3.232978 3.232978 -0.465956 0.000000
355 Cu 1 5.386140 5.386140 0.227721 -0.000000
356 Cu 1 5.384524 5.384524 0.230953 -0.000000
357 Cu 1 5.379223 5.379223 0.241553 -0.000000
358 Cu 1 5.385608 5.385608 0.228783 -0.000000
359 O 2 3.233152 3.233152 -0.466303 0.000000
360 O 2 3.232710 3.232710 -0.465420 0.000000
361 Cu 1 5.381496 5.381496 0.237009 -0.000000
362 Cu 1 5.386669 5.386669 0.226663 0.000000
363 Cu 1 5.385170 5.385170 0.229659 -0.000000
364 Cu 1 5.380699 5.380699 0.238601 -0.000000
365 O 2 3.232752 3.232752 -0.465504 0.000000
366 O 2 3.232915 3.232915 -0.465831 0.000000
367 Cu 1 5.380680 5.380680 0.238640 -0.000000
368 Cu 1 5.385723 5.385723 0.228554 0.000000
369 Cu 1 5.385791 5.385791 0.228418 0.000000
370 Cu 1 5.378006 5.378006 0.243988 -0.000000
371 O 2 3.234056 3.234056 -0.468113 0.000000
372 O 2 3.231352 3.231352 -0.462705 0.000000
373 Cu 1 5.380720 5.380720 0.238560 -0.000000
374 Cu 1 5.384024 5.384024 0.231952 0.000000
375 Cu 1 5.384077 5.384077 0.231846 -0.000000
376 Cu 1 5.380993 5.380993 0.238014 -0.000000
377 O 2 3.231787 3.231787 -0.463575 0.000000
378 O 2 3.232631 3.232631 -0.465261 0.000000
379 Cu 1 5.382721 5.382721 0.234559 0.000000
380 Cu 1 5.382953 5.382953 0.234094 0.000000
381 Cu 1 5.383484 5.383485 0.233031 -0.000000
382 Cu 1 5.379414 5.379414 0.241172 -0.000000
383 O 2 3.233287 3.233287 -0.466573 0.000000
384 O 2 3.230494 3.230494 -0.460988 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.374
2 Cu 1 11.000 5.690 5.690 -0.000 -0.379
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.623 2.623 0.000 0.755
6 O 2 6.000 2.624 2.624 0.000 0.753
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.688 5.688 -0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.688 5.688 0.000 -0.376
11 O 2 6.000 2.623 2.623 0.000 0.754
12 O 2 6.000 2.624 2.624 0.000 0.753
13 Cu 1 11.000 5.688 5.688 0.000 -0.376
14 Cu 1 11.000 5.688 5.688 -0.000 -0.376
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.623 2.623 0.000 0.753
18 O 2 6.000 2.623 2.623 0.000 0.754
19 Cu 1 11.000 5.689 5.689 0.000 -0.378
20 Cu 1 11.000 5.690 5.690 -0.000 -0.379
21 Cu 1 11.000 5.688 5.688 0.000 -0.375
22 Cu 1 11.000 5.688 5.688 0.000 -0.376
23 O 2 6.000 2.623 2.623 0.000 0.753
24 O 2 6.000 2.623 2.623 0.000 0.754
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.690 5.690 -0.000 -0.380
28 Cu 1 11.000 5.687 5.687 0.000 -0.374
29 O 2 6.000 2.623 2.623 0.000 0.755
30 O 2 6.000 2.623 2.623 -0.000 0.754
31 Cu 1 11.000 5.689 5.689 -0.000 -0.377
32 Cu 1 11.000 5.689 5.689 -0.000 -0.377
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.688 5.688 -0.000 -0.375
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 -0.000 0.755
37 Cu 1 11.000 5.688 5.688 0.000 -0.376
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.687 5.687 -0.000 -0.375
40 Cu 1 11.000 5.688 5.688 -0.000 -0.376
41 O 2 6.000 2.623 2.623 0.000 0.754
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.688 5.688 0.000 -0.377
46 Cu 1 11.000 5.689 5.689 -0.000 -0.379
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.688 5.688 -0.000 -0.377
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.378
53 O 2 6.000 2.622 2.622 0.000 0.755
54 O 2 6.000 2.623 2.623 0.000 0.753
55 Cu 1 11.000 5.688 5.688 -0.000 -0.377
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.688 5.688 -0.000 -0.377
58 Cu 1 11.000 5.690 5.690 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.754
60 O 2 6.000 2.624 2.624 -0.000 0.753
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.689 5.689 -0.000 -0.377
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.689 5.689 -0.000 -0.377
65 O 2 6.000 2.624 2.624 -0.000 0.753
66 O 2 6.000 2.623 2.623 -0.000 0.753
67 Cu 1 11.000 5.689 5.689 -0.000 -0.379
68 Cu 1 11.000 5.690 5.690 -0.000 -0.379
69 Cu 1 11.000 5.687 5.687 0.000 -0.374
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 O 2 6.000 2.623 2.623 -0.000 0.753
72 O 2 6.000 2.623 2.623 -0.000 0.754
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.690 5.690 -0.000 -0.379
77 O 2 6.000 2.624 2.624 0.000 0.753
78 O 2 6.000 2.624 2.624 -0.000 0.753
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.624 2.624 0.000 0.753
84 O 2 6.000 2.624 2.624 -0.000 0.752
85 Cu 1 11.000 5.687 5.687 0.000 -0.375
86 Cu 1 11.000 5.687 5.687 0.000 -0.375
87 Cu 1 11.000 5.688 5.688 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.623 2.623 0.000 0.754
90 O 2 6.000 2.623 2.623 0.000 0.754
91 Cu 1 11.000 5.688 5.688 -0.000 -0.376
92 Cu 1 11.000 5.686 5.686 -0.000 -0.372
93 Cu 1 11.000 5.688 5.688 -0.000 -0.377
94 Cu 1 11.000 5.688 5.688 0.000 -0.375
95 O 2 6.000 2.623 2.623 0.000 0.753
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.688 5.688 0.000 -0.376
98 Cu 1 11.000 5.687 5.687 0.000 -0.374
99 Cu 1 11.000 5.690 5.690 -0.000 -0.379
100 Cu 1 11.000 5.689 5.689 -0.000 -0.378
101 O 2 6.000 2.623 2.623 -0.000 0.753
102 O 2 6.000 2.624 2.624 0.000 0.753
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.690 5.690 -0.000 -0.379
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.690 5.690 0.000 -0.379
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.688 5.688 0.000 -0.376
111 Cu 1 11.000 5.688 5.688 -0.000 -0.376
112 Cu 1 11.000 5.688 5.688 -0.000 -0.377
113 O 2 6.000 2.623 2.623 0.000 0.753
114 O 2 6.000 2.623 2.623 -0.000 0.754
115 Cu 1 11.000 5.688 5.688 -0.000 -0.376
116 Cu 1 11.000 5.689 5.689 -0.000 -0.377
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.689 5.689 -0.000 -0.377
119 O 2 6.000 2.623 2.623 -0.000 0.754
120 O 2 6.000 2.623 2.623 0.000 0.754
121 Cu 1 11.000 5.689 5.689 0.000 -0.379
122 Cu 1 11.000 5.688 5.688 0.000 -0.377
123 Cu 1 11.000 5.689 5.689 0.000 -0.378
124 Cu 1 11.000 5.685 5.685 0.000 -0.371
125 O 2 6.000 2.624 2.624 -0.000 0.752
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.689 5.689 0.000 -0.377
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.378
131 O 2 6.000 2.624 2.624 0.000 0.753
132 O 2 6.000 2.624 2.624 -0.000 0.753
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.377
137 O 2 6.000 2.624 2.624 0.000 0.752
138 O 2 6.000 2.624 2.624 0.000 0.752
139 Cu 1 11.000 5.688 5.688 0.000 -0.376
140 Cu 1 11.000 5.688 5.688 0.000 -0.376
141 Cu 1 11.000 5.687 5.687 0.000 -0.375
142 Cu 1 11.000 5.688 5.688 -0.000 -0.377
143 O 2 6.000 2.623 2.623 0.000 0.753
144 O 2 6.000 2.623 2.623 0.000 0.755
145 Cu 1 11.000 5.689 5.689 0.000 -0.377
146 Cu 1 11.000 5.688 5.688 -0.000 -0.377
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.372
149 O 2 6.000 2.624 2.624 0.000 0.753
150 O 2 6.000 2.623 2.623 0.000 0.755
151 Cu 1 11.000 5.688 5.688 0.000 -0.376
152 Cu 1 11.000 5.687 5.687 0.000 -0.373
153 Cu 1 11.000 5.689 5.689 0.000 -0.377
154 Cu 1 11.000 5.688 5.688 -0.000 -0.376
155 O 2 6.000 2.624 2.624 -0.000 0.752
156 O 2 6.000 2.623 2.623 -0.000 0.755
157 Cu 1 11.000 5.687 5.687 -0.000 -0.375
158 Cu 1 11.000 5.689 5.689 0.000 -0.378
159 Cu 1 11.000 5.687 5.687 0.000 -0.374
160 Cu 1 11.000 5.689 5.689 -0.000 -0.378
161 O 2 6.000 2.623 2.623 -0.000 0.754
162 O 2 6.000 2.624 2.624 0.000 0.753
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.688 5.688 -0.000 -0.376
165 Cu 1 11.000 5.686 5.686 0.000 -0.372
166 Cu 1 11.000 5.687 5.687 -0.000 -0.375
167 O 2 6.000 2.624 2.624 0.000 0.753
168 O 2 6.000 2.623 2.623 0.000 0.753
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.379
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.624 2.624 0.000 0.753
174 O 2 6.000 2.624 2.624 0.000 0.752
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.690 5.690 -0.000 -0.379
177 Cu 1 11.000 5.691 5.691 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.380
179 O 2 6.000 2.623 2.623 -0.000 0.753
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.378
183 Cu 1 11.000 5.689 5.689 0.000 -0.377
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.623 2.623 -0.000 0.754
186 O 2 6.000 2.623 2.623 -0.000 0.753
187 Cu 1 11.000 5.689 5.689 -0.000 -0.379
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.624 2.624 -0.000 0.752
192 O 2 6.000 2.623 2.623 0.000 0.753
193 Cu 1 11.000 5.688 5.688 0.000 -0.377
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.377
200 Cu 1 11.000 5.690 5.690 -0.000 -0.380
201 Cu 1 11.000 5.688 5.688 -0.000 -0.376
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.623 2.623 0.000 0.755
204 O 2 6.000 2.624 2.624 0.000 0.753
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.688 5.688 -0.000 -0.377
209 O 2 6.000 2.623 2.623 0.000 0.754
210 O 2 6.000 2.623 2.623 0.000 0.754
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.685 5.685 0.000 -0.371
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.377
215 O 2 6.000 2.623 2.623 0.000 0.755
216 O 2 6.000 2.623 2.623 0.000 0.754
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.689 5.689 -0.000 -0.377
220 Cu 1 11.000 5.689 5.689 -0.000 -0.379
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.624 2.624 0.000 0.752
223 Cu 1 11.000 5.689 5.689 0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.377
226 Cu 1 11.000 5.688 5.688 0.000 -0.376
227 O 2 6.000 2.624 2.624 0.000 0.753
228 O 2 6.000 2.624 2.624 0.000 0.752
229 Cu 1 11.000 5.688 5.688 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.688 5.688 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.754
234 O 2 6.000 2.624 2.624 0.000 0.753
235 Cu 1 11.000 5.687 5.687 0.000 -0.375
236 Cu 1 11.000 5.688 5.688 0.000 -0.376
237 Cu 1 11.000 5.688 5.688 0.000 -0.376
238 Cu 1 11.000 5.688 5.688 0.000 -0.376
239 O 2 6.000 2.623 2.623 0.000 0.753
240 O 2 6.000 2.624 2.624 0.000 0.752
241 Cu 1 11.000 5.688 5.688 0.000 -0.376
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.688 5.688 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.754
246 O 2 6.000 2.623 2.623 0.000 0.754
247 Cu 1 11.000 5.688 5.688 -0.000 -0.377
248 Cu 1 11.000 5.688 5.688 -0.000 -0.376
249 Cu 1 11.000 5.689 5.689 -0.000 -0.377
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.624 2.624 0.000 0.753
252 O 2 6.000 2.623 2.623 0.000 0.754
253 Cu 1 11.000 5.688 5.688 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.377
255 Cu 1 11.000 5.686 5.686 0.000 -0.373
256 Cu 1 11.000 5.689 5.689 0.000 -0.378
257 O 2 6.000 2.622 2.622 0.000 0.755
258 O 2 6.000 2.624 2.624 -0.000 0.752
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.375
263 O 2 6.000 2.623 2.623 -0.000 0.754
264 O 2 6.000 2.624 2.624 -0.000 0.753
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.371
269 O 2 6.000 2.623 2.623 0.000 0.754
270 O 2 6.000 2.623 2.623 0.000 0.754
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.688 5.688 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.754
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.687 5.687 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.688 5.688 0.000 -0.377
281 O 2 6.000 2.623 2.623 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.687 5.687 -0.000 -0.373
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.688 5.688 -0.000 -0.377
287 O 2 6.000 2.622 2.622 0.000 0.756
288 O 2 6.000 2.623 2.623 -0.000 0.754
289 Cu 1 11.000 5.687 5.687 0.000 -0.374
290 Cu 1 11.000 5.687 5.687 0.000 -0.373
291 Cu 1 11.000 5.688 5.688 -0.000 -0.377
292 Cu 1 11.000 5.688 5.688 -0.000 -0.377
293 O 2 6.000 2.623 2.623 0.000 0.753
294 O 2 6.000 2.623 2.623 -0.000 0.755
295 Cu 1 11.000 5.689 5.689 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.690 5.690 -0.000 -0.379
299 O 2 6.000 2.623 2.623 -0.000 0.753
300 O 2 6.000 2.624 2.624 -0.000 0.753
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.688 5.688 -0.000 -0.375
303 Cu 1 11.000 5.688 5.688 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.377
305 O 2 6.000 2.623 2.623 0.000 0.754
306 O 2 6.000 2.624 2.624 -0.000 0.753
307 Cu 1 11.000 5.689 5.689 -0.000 -0.377
308 Cu 1 11.000 5.690 5.690 -0.000 -0.379
309 Cu 1 11.000 5.689 5.689 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.623 2.623 0.000 0.753
312 O 2 6.000 2.623 2.623 -0.000 0.753
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.689 5.689 -0.000 -0.379
315 Cu 1 11.000 5.689 5.689 -0.000 -0.379
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.623 2.623 -0.000 0.753
318 O 2 6.000 2.623 2.623 -0.000 0.753
319 Cu 1 11.000 5.689 5.689 -0.000 -0.377
320 Cu 1 11.000 5.690 5.690 -0.000 -0.379
321 Cu 1 11.000 5.688 5.688 0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.377
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.688 5.688 -0.000 -0.376
326 Cu 1 11.000 5.688 5.688 0.000 -0.376
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.377
329 O 2 6.000 2.623 2.623 -0.000 0.754
330 O 2 6.000 2.623 2.623 -0.000 0.754
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 0.000 -0.377
333 Cu 1 11.000 5.689 5.689 -0.000 -0.379
334 Cu 1 11.000 5.688 5.688 -0.000 -0.377
335 O 2 6.000 2.624 2.624 -0.000 0.753
336 O 2 6.000 2.623 2.623 -0.000 0.754
337 Cu 1 11.000 5.687 5.687 0.000 -0.375
338 Cu 1 11.000 5.688 5.688 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.688 5.688 -0.000 -0.377
341 O 2 6.000 2.623 2.623 0.000 0.754
342 O 2 6.000 2.623 2.623 0.000 0.753
343 Cu 1 11.000 5.687 5.687 0.000 -0.373
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.376
346 Cu 1 11.000 5.686 5.686 0.000 -0.373
347 O 2 6.000 2.623 2.623 0.000 0.753
348 O 2 6.000 2.623 2.623 0.000 0.754
349 Cu 1 11.000 5.688 5.688 0.000 -0.377
350 Cu 1 11.000 5.685 5.685 0.000 -0.370
351 Cu 1 11.000 5.688 5.688 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.624 2.624 -0.000 0.752
354 O 2 6.000 2.623 2.623 0.000 0.754
355 Cu 1 11.000 5.689 5.689 -0.000 -0.379
356 Cu 1 11.000 5.689 5.689 -0.000 -0.377
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.754
360 O 2 6.000 2.623 2.623 -0.000 0.753
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.377
363 Cu 1 11.000 5.688 5.688 -0.000 -0.376
364 Cu 1 11.000 5.687 5.687 0.000 -0.374
365 O 2 6.000 2.623 2.623 0.000 0.753
366 O 2 6.000 2.624 2.624 -0.000 0.752
367 Cu 1 11.000 5.688 5.688 -0.000 -0.376
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 -0.000 -0.373
370 Cu 1 11.000 5.686 5.686 0.000 -0.372
371 O 2 6.000 2.624 2.624 0.000 0.752
372 O 2 6.000 2.623 2.623 0.000 0.755
373 Cu 1 11.000 5.687 5.687 0.000 -0.373
374 Cu 1 11.000 5.685 5.685 0.000 -0.370
375 Cu 1 11.000 5.689 5.689 0.000 -0.377
376 Cu 1 11.000 5.688 5.688 0.000 -0.376
377 O 2 6.000 2.623 2.623 0.000 0.754
378 O 2 6.000 2.623 2.623 0.000 0.753
379 Cu 1 11.000 5.687 5.687 0.000 -0.374
380 Cu 1 11.000 5.683 5.683 0.000 -0.367
381 Cu 1 11.000 5.689 5.689 -0.000 -0.377
382 Cu 1 11.000 5.687 5.687 0.000 -0.373
383 O 2 6.000 2.623 2.623 0.000 0.753
384 O 2 6.000 2.623 2.623 0.000 0.754
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.725
188 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.725
291 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.605110728602085
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -14340.6051107286
Internal Pressure [bar] = 9.4145534753
Real energy change = 0.0233866085
Predicted change in energy = -0.0000288744
Scaling factor = 0.0000000000
Step size = 0.0012923417
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1888.877
Convergence check :
Max. step size = 0.0012923417
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0003794685
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0006063579
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0001667293
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -90.5854465247
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
CELL| Volume [angstrom^3]: 4818.315
CELL| Vector a [angstrom]: 16.887 0.000 0.000 |a| = 16.887
CELL| Vector b [angstrom]: -0.006 16.893 0.000 |b| = 16.893
CELL| Vector c [angstrom]: 0.005 0.002 16.890 |c| = 16.890
CELL| Angle (b,c), alpha [degree]: 89.995
CELL| Angle (a,c), beta [degree]: 89.982
CELL| Angle (a,b), gamma [degree]: 90.019
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409221 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413189
PW_GRID| Information for grid number 29
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3226E-02 Volume (a.u.^3) 32515.6046
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 30
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1882E-01 Volume (a.u.^3) 32515.6046
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 31
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8712E-01 Volume (a.u.^3) 32515.6046
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 32
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5081 Volume (a.u.^3) 32515.6046
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 29
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 30
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 31
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 32
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.0 0.00003142 -14340.5751841656 -1.43E+04
2 OT LS 0.54E+00 5.7 -14340.5788656631
3 OT CG 0.54E+00 13.3 0.00003662 -14340.5823352870 -7.15E-03
4 OT LS 0.38E+00 5.6 -14340.5882306332
5 OT CG 0.38E+00 13.1 0.00003261 -14340.5868585815 -4.52E-03
6 OT LS 0.15E+00 5.7 -14340.5834289131
7 OT CG 0.15E+00 13.1 0.00002242 -14340.5870681890 -2.10E-04
8 OT LS 0.73E-01 5.9 -14340.5870839093
9 OT CG 0.73E-01 13.2 0.00002133 -14340.5871084706 -4.03E-05
10 OT LS 0.42E-01 5.8 -14340.5872412294
11 OT CG 0.42E-01 13.1 0.00002095 -14340.5871895753 -8.11E-05
12 OT LS 0.27E-01 5.6 -14340.5872974647
13 OT CG 0.27E-01 13.1 0.00002078 -14340.5872579854 -6.84E-05
14 OT LS 0.17E-01 5.6 -14340.5873357038
15 OT CG 0.17E-01 13.1 0.00002068 -14340.5873090640 -5.11E-05
16 OT LS 0.12E-01 5.6 -14340.5873638123
17 OT CG 0.12E-01 13.1 0.00002062 -14340.5873459458 -3.69E-05
18 OT LS 0.80E-02 5.8 -14340.5873843962
19 OT CG 0.80E-02 13.3 0.00002058 -14340.5873722844 -2.63E-05
20 OT LS 0.55E-02 5.7 -14340.5873993298
21 OT CG 0.55E-02 13.3 0.00002055 -14340.5873910226 -1.87E-05
22 OT LS 0.38E-02 5.6 -14340.5874100908
23 OT CG 0.38E-02 13.1 0.00002053 -14340.5874043378 -1.33E-05
24 OT LS 0.27E-02 5.6 -14340.5874178109
25 OT CG 0.27E-02 13.1 0.00002052 -14340.5874137973 -9.46E-06
26 OT LS 0.19E-02 5.6 -14340.5874233336
27 OT CG 0.19E-02 13.1 0.00002051 -14340.5874205184 -6.72E-06
28 OT LS 0.13E-02 5.7 -14340.5874272773
29 OT CG 0.13E-02 13.2 0.00002050 -14340.5874252947 -4.78E-06
30 OT LS 0.95E-03 5.6 -14340.5874300898
31 OT CG 0.95E-03 13.1 0.00002050 -14340.5874286897 -3.39E-06
32 OT LS 0.67E-03 5.6 -14340.5874320940
33 OT CG 0.67E-03 13.0 0.00002050 -14340.5874311032 -2.41E-06
34 OT LS 0.48E-03 5.6 -14340.5874335214
35 OT CG 0.48E-03 13.1 0.00002050 -14340.5874328192 -1.72E-06
36 OT LS 0.34E-03 5.6 -14340.5874345376
37 OT CG 0.34E-03 13.1 0.00002049 -14340.5874340394 -1.22E-06
38 OT LS 0.24E-03 5.7 -14340.5874352608
39 OT CG 0.24E-03 13.4 0.00002049 -14340.5874349072 -8.68E-07
40 OT LS 0.17E-03 5.6 -14340.5874357755
41 OT CG 0.17E-03 13.2 0.00002049 -14340.5874355243 -6.17E-07
42 OT LS 0.12E-03 5.6 -14340.5874361417
43 OT CG 0.12E-03 13.1 0.00002049 -14340.5874359632 -4.39E-07
44 OT LS 0.87E-04 5.6 -14340.5874364022
45 OT CG 0.87E-04 13.1 0.00002049 -14340.5874362753 -3.12E-07
46 OT LS 0.62E-04 5.6 -14340.5874365875
47 OT CG 0.62E-04 13.2 0.00002049 -14340.5874364973 -2.22E-07
48 OT LS 0.44E-04 5.6 -14340.5874367193
49 OT CG 0.44E-04 13.1 0.00002049 -14340.5874366552 -1.58E-07
50 OT LS 0.31E-04 5.6 -14340.5874368131
51 OT CG 0.31E-04 13.0 0.00002049 -14340.5874367675 -1.12E-07
52 OT LS 0.22E-04 5.6 -14340.5874368798
53 OT CG 0.22E-04 13.0 0.00002049 -14340.5874368474 -7.99E-08
54 OT LS 0.16E-04 7.4 -14340.5874369273
55 OT CG 0.16E-04 13.1 0.00002049 -14340.5874369042 -5.68E-08
56 OT LS 0.11E-04 5.7 -14340.5874369610
57 OT CG 0.11E-04 13.2 0.00002049 -14340.5874369446 -4.04E-08
58 OT LS 0.80E-05 5.6 -14340.5874369850
59 OT CG 0.80E-05 13.4 0.00002049 -14340.5874369734 -2.87E-08
60 OT LS 0.57E-05 5.6 -14340.5874370021
61 OT CG 0.57E-05 13.1 0.00002049 -14340.5874369938 -2.04E-08
62 OT LS 0.40E-05 5.6 -14340.5874370142
63 OT CG 0.40E-05 13.1 0.00002049 -14340.5874370083 -1.45E-08
64 OT LS 0.29E-05 5.6 -14340.5874370229
65 OT CG 0.29E-05 13.0 0.00002049 -14340.5874370187 -1.03E-08
66 OT LS 0.20E-05 5.8 -14340.5874370290
67 OT CG 0.20E-05 13.1 0.00002049 -14340.5874370260 -7.35E-09
68 OT LS 0.15E-05 5.6 -14340.5874370334
69 OT CG 0.15E-05 13.2 0.00002049 -14340.5874370313 -5.23E-09
70 OT LS 0.10E-05 5.6 -14340.5874370365
71 OT CG 0.10E-05 13.0 0.00002049 -14340.5874370350 -3.72E-09
72 OT LS 0.73E-06 5.6 -14340.5874370387
73 OT CG 0.73E-06 13.1 0.00002049 -14340.5874370376 -2.64E-09
74 OT LS 0.52E-06 5.6 -14340.5874370403
75 OT CG 0.52E-06 13.1 0.00002049 -14340.5874370395 -1.89E-09
76 OT LS 0.37E-06 5.7 -14340.5874370414
77 OT CG 0.37E-06 13.0 0.00002049 -14340.5874370409 -1.34E-09
78 OT LS 0.26E-06 5.6 -14340.5874370422
79 OT CG 0.26E-06 13.2 0.00002049 -14340.5874370418 -9.53E-10
80 OT LS 0.19E-06 5.6 -14340.5874370428
81 OT CG 0.19E-06 13.1 0.00002049 -14340.5874370425 -6.77E-10
82 OT LS 0.13E-06 5.6 -14340.5874370432
83 OT CG 0.13E-06 13.1 0.00002049 -14340.5874370430 -4.78E-10
84 OT LS 0.95E-07 5.6 -14340.5874370434
85 OT CG 0.95E-07 13.0 0.00002049 -14340.5874370433 -3.44E-10
86 OT LS 0.68E-07 5.7 -14340.5874370437
87 OT CG 0.68E-07 13.1 0.00002049 -14340.5874370436 -2.46E-10
88 OT LS 0.48E-07 5.6 -14340.5874370438
89 OT CG 0.48E-07 13.1 0.00002049 -14340.5874370437 -1.71E-10
90 OT LS 0.34E-07 5.6 -14340.5874370439
91 OT CG 0.34E-07 13.1 0.00002049 -14340.5874370438 -1.22E-10
92 OT LS 0.24E-07 5.6 -14340.5874370440
93 OT CG 0.24E-07 13.0 0.00002049 -14340.5874370439 -8.91E-11
94 OT LS 0.17E-07 5.6 -14340.5874370440
95 OT CG 0.17E-07 13.1 0.00002049 -14340.5874370440 -6.18E-11
96 OT LS 0.13E-07 5.6 -14340.5874370441
97 OT CG 0.13E-07 13.2 0.00002049 -14340.5874370440 -4.91E-11
98 OT LS 0.89E-08 5.6 -14340.5874370441
99 OT CG 0.89E-08 13.1 0.00002049 -14340.5874370441 -2.91E-11
100 OT LS 0.64E-08 5.6 -14340.5874370441
101 OT CG 0.64E-08 13.0 0.00002049 -14340.5874370441 -2.36E-11
102 OT LS 0.44E-08 5.6 -14340.5874370441
103 OT CG 0.44E-08 13.0 0.00002049 -14340.5874370441 -1.46E-11
104 OT LS 0.32E-08 5.6 -14340.5874370441
105 OT CG 0.32E-08 13.1 0.00002049 -14340.5874370441 -1.27E-11
106 OT LS 0.23E-08 5.7 -14340.5874370441
107 OT CG 0.23E-08 13.2 0.00002049 -14340.5874370441 -9.09E-12
108 OT LS 0.18E-08 5.6 -14340.5874370441
109 OT CG 0.18E-08 13.2 0.00002049 -14340.5874370441 -5.46E-12
110 OT LS 0.15E-08 5.6 -14340.5874370442
111 OT CG 0.15E-08 13.0 0.00002049 -14340.5874370441 -5.46E-12
112 OT LS 0.11E-08 5.6 -14340.5874370442
113 OT CG 0.11E-08 13.0 0.00002049 -14340.5874370442 -7.28E-12
114 OT LS 0.53E-09 5.6 -14340.5874370442
115 OT CG 0.53E-09 13.2 0.00002049 -14340.5874370442 1.82E-12
116 OT LS 0.93E-09 5.6 -14340.5874370442
117 OT CG 0.93E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12
118 OT LS 0.72E-09 5.8 -14340.5874370442
119 OT CG 0.72E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
120 OT LS 0.43E-09 5.6 -14340.5874370442
121 OT CG 0.43E-09 13.1 0.00002049 -14340.5874370442 0.00E+00
122 OT LS 0.31E-09 5.6 -14340.5874370442
123 OT CG 0.31E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
124 OT LS 0.16E-09 5.6 -14340.5874370442
125 OT CG 0.16E-09 13.3 0.00002049 -14340.5874370442 1.82E-12
126 OT LS 0.65E-09 5.6 -14340.5874370442
127 OT CG 0.65E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12
128 OT LS 0.35E-09 5.7 -14340.5874370442
129 OT CG 0.35E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12
130 OT LS 0.20E-09 5.6 -14340.5874370442
131 OT CG 0.20E-09 13.0 0.00002049 -14340.5874370442 0.00E+00
132 OT LS 0.40E-09 5.6 -14340.5874370442
133 OT CG 0.40E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12
134 OT LS 0.27E-09 5.6 -14340.5874370442
135 OT CG 0.27E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
136 OT LS 0.55E-09 5.7 -14340.5874370442
137 OT CG 0.55E-09 14.6 0.00002049 -14340.5874370442 0.00E+00
138 OT LS 0.33E-09 5.6 -14340.5874370442
139 OT CG 0.33E-09 13.1 0.00002049 -14340.5874370442 1.82E-12
140 OT LS 0.13E-08 5.6 -14340.5874370442
141 OT CG 0.13E-08 13.1 0.00002049 -14340.5874370442 -5.46E-12
142 OT LS 0.98E-09 5.6 -14340.5874370442
143 OT CG 0.98E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12
144 OT LS 0.65E-09 5.8 -14340.5874370442
145 OT CG 0.65E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
146 OT LS 0.46E-09 5.6 -14340.5874370442
147 OT CG 0.46E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12
148 OT LS 0.24E-09 5.6 -14340.5874370442
149 OT CG 0.24E-09 13.1 0.00002049 -14340.5874370442 0.00E+00
150 OT LS 0.96E-09 5.6 -14340.5874370442
151 OT CG 0.96E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
152 OT LS 0.62E-09 5.6 -14340.5874370442
153 OT CG 0.62E-09 14.4 0.00002049 -14340.5874370442 -1.82E-12
154 OT LS 0.63E-09 5.6 -14340.5874370442
155 OT CG 0.63E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
156 OT LS 0.33E-09 7.1 -14340.5874370442
157 OT CG 0.33E-09 13.1 0.00002049 -14340.5874370442 0.00E+00
158 OT LS 0.37E-09 5.6 -14340.5874370442
159 OT CG 0.37E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12
160 OT LS 0.23E-09 5.6 -14340.5874370442
161 OT CG 0.23E-09 13.0 0.00002049 -14340.5874370442 1.82E-12
162 OT LS 0.18E-09 5.6 -14340.5874370442
163 OT CG 0.18E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12
164 OT LS 0.72E-09 5.7 -14340.5874370442
165 OT CG 0.72E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12
166 OT LS 0.57E-09 5.6 -14340.5874370442
167 OT CG 0.57E-09 13.1 0.00002049 -14340.5874370442 -1.82E-12
168 OT LS 0.37E-09 5.6 -14340.5874370442
169 OT CG 0.37E-09 13.2 0.00002049 -14340.5874370442 0.00E+00
170 OT LS 0.15E-08 7.6 -14340.5874370442
171 OT CG 0.15E-08 13.0 0.00002049 -14340.5874370442 -3.64E-12
172 OT LS 0.10E-08 5.6 -14340.5874370442
173 OT CG 0.10E-08 13.3 0.00002049 -14340.5874370442 -7.28E-12
174 OT LS 0.69E-09 5.6 -14340.5874370442
175 OT CG 0.69E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12
176 OT LS 0.53E-09 5.7 -14340.5874370442
177 OT CG 0.53E-09 14.9 0.00002049 -14340.5874370442 0.00E+00
178 OT LS 0.47E-09 5.6 -14340.5874370442
179 OT CG 0.47E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12
180 OT LS 0.37E-09 5.6 -14340.5874370442
181 OT CG 0.37E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
182 OT LS 0.46E-09 5.6 -14340.5874370442
183 OT CG 0.46E-09 14.5 0.00002049 -14340.5874370442 -1.82E-12
184 OT LS 0.35E-09 5.6 -14340.5874370442
185 OT CG 0.35E-09 13.1 0.00002049 -14340.5874370442 -1.82E-12
186 OT LS 0.20E-09 5.7 -14340.5874370442
187 OT CG 0.20E-09 13.0 0.00002049 -14340.5874370442 1.82E-12
188 OT LS 0.81E-09 5.6 -14340.5874370442
189 OT CG 0.81E-09 13.0 0.00002049 -14340.5874370442 -5.46E-12
190 OT LS 0.44E-09 5.6 -14340.5874370442
191 OT CG 0.44E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12
192 OT LS 0.21E-09 5.6 -14340.5874370442
193 OT CG 0.21E-09 13.1 0.00002049 -14340.5874370442 1.82E-12
194 OT LS 0.86E-09 5.6 -14340.5874370442
195 OT CG 0.86E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12
196 OT LS 0.82E-09 5.6 -14340.5874370442
197 OT CG 0.82E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12
198 OT LS 0.75E-09 5.6 -14340.5874370442
199 OT CG 0.75E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12
200 OT LS 0.47E-09 5.6 -14340.5874370442
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995121633 0.0004878367
Core density on regular grids: 3583.9999685963 -0.0000314037
Total charge density on r-space grids: 0.0004564330
Total charge density g-space grids: 0.0004564330
Overlap energy of the core charge distribution: 0.00003160121787
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.15727190198322
Hartree energy: 2736.99713212929009
Exchange-correlation energy: -2446.15402431276198
Dispersion energy: -3.53406459432440
DFT+U energy: 20.41066571513472
Total energy: -14340.58743704424160
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000144684
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.378072 5.378072 0.243857 -0.000000
2 Cu 1 5.384893 5.384893 0.230214 -0.000000
3 Cu 1 5.383062 5.383062 0.233877 -0.000000
4 Cu 1 5.385028 5.385028 0.229945 -0.000000
5 O 2 3.230505 3.230505 -0.461011 0.000000
6 O 2 3.233323 3.233323 -0.466646 0.000000
7 Cu 1 5.383210 5.383210 0.233580 -0.000000
8 Cu 1 5.385525 5.385525 0.228949 -0.000000
9 Cu 1 5.383947 5.383947 0.232107 -0.000000
10 Cu 1 5.378671 5.378671 0.242658 -0.000000
11 O 2 3.232794 3.232794 -0.465588 0.000000
12 O 2 3.233856 3.233856 -0.467712 0.000000
13 Cu 1 5.383043 5.383044 0.233913 -0.000000
14 Cu 1 5.388881 5.388881 0.222238 -0.000000
15 Cu 1 5.383561 5.383561 0.232879 -0.000000
16 Cu 1 5.382493 5.382493 0.235015 -0.000000
17 O 2 3.233478 3.233478 -0.466955 0.000000
18 O 2 3.233010 3.233010 -0.466019 0.000000
19 Cu 1 5.380516 5.380516 0.238968 -0.000000
20 Cu 1 5.389576 5.389576 0.220849 -0.000000
21 Cu 1 5.380246 5.380246 0.239509 -0.000000
22 Cu 1 5.383155 5.383155 0.233689 -0.000000
23 O 2 3.231999 3.231999 -0.463999 0.000000
24 O 2 3.232604 3.232604 -0.465208 0.000000
25 Cu 1 5.385258 5.385258 0.229484 -0.000000
26 Cu 1 5.387285 5.387285 0.225429 -0.000000
27 Cu 1 5.382756 5.382757 0.234487 -0.000000
28 Cu 1 5.381883 5.381883 0.236233 0.000000
29 O 2 3.231973 3.231973 -0.463945 0.000000
30 O 2 3.231483 3.231483 -0.462966 0.000000
31 Cu 1 5.387865 5.387865 0.224271 -0.000000
32 Cu 1 5.383806 5.383806 0.232387 -0.000000
33 Cu 1 5.381708 5.381708 0.236584 -0.000000
34 Cu 1 5.382593 5.382593 0.234814 -0.000000
35 O 2 3.231846 3.231846 -0.463691 0.000000
36 O 2 3.231914 3.231914 -0.463828 0.000000
37 Cu 1 5.387982 5.387982 0.224037 -0.000000
38 Cu 1 5.386314 5.386314 0.227371 -0.000000
39 Cu 1 5.377207 5.377207 0.245586 -0.000000
40 Cu 1 5.384641 5.384641 0.230719 -0.000000
41 O 2 3.231596 3.231596 -0.463193 0.000000
42 O 2 3.232066 3.232066 -0.464131 0.000000
43 Cu 1 5.387146 5.387146 0.225707 -0.000000
44 Cu 1 5.388040 5.388040 0.223919 -0.000000
45 Cu 1 5.380263 5.380263 0.239474 -0.000000
46 Cu 1 5.383796 5.383796 0.232407 -0.000000
47 O 2 3.231325 3.231325 -0.462651 0.000000
48 O 2 3.231879 3.231879 -0.463758 0.000000
49 Cu 1 5.389501 5.389501 0.220998 -0.000000
50 Cu 1 5.383989 5.383989 0.232021 -0.000000
51 Cu 1 5.380061 5.380061 0.239879 -0.000000
52 Cu 1 5.383953 5.383953 0.232093 -0.000000
53 O 2 3.230457 3.230457 -0.460914 0.000000
54 O 2 3.234009 3.234009 -0.468017 0.000000
55 Cu 1 5.385855 5.385855 0.228290 -0.000000
56 Cu 1 5.382107 5.382107 0.235786 -0.000000
57 Cu 1 5.380341 5.380341 0.239317 -0.000000
58 Cu 1 5.386313 5.386313 0.227373 -0.000000
59 O 2 3.231931 3.231931 -0.463861 0.000000
60 O 2 3.234382 3.234382 -0.468765 0.000000
61 Cu 1 5.385346 5.385346 0.229308 -0.000000
62 Cu 1 5.384662 5.384662 0.230675 -0.000000
63 Cu 1 5.380664 5.380664 0.238673 -0.000000
64 Cu 1 5.384061 5.384061 0.231877 -0.000000
65 O 2 3.234027 3.234027 -0.468054 0.000000
66 O 2 3.234105 3.234105 -0.468209 0.000000
67 Cu 1 5.389343 5.389343 0.221314 -0.000000
68 Cu 1 5.388959 5.388959 0.222082 -0.000000
69 Cu 1 5.375422 5.375422 0.249157 -0.000000
70 Cu 1 5.384623 5.384623 0.230754 -0.000000
71 O 2 3.230827 3.230827 -0.461655 0.000000
72 O 2 3.230630 3.230630 -0.461260 0.000000
73 Cu 1 5.383233 5.383234 0.233533 -0.000000
74 Cu 1 5.384641 5.384641 0.230719 -0.000000
75 Cu 1 5.383587 5.383587 0.232825 -0.000000
76 Cu 1 5.383653 5.383653 0.232694 -0.000000
77 O 2 3.231599 3.231599 -0.463198 0.000000
78 O 2 3.233432 3.233432 -0.466863 0.000000
79 Cu 1 5.380533 5.380533 0.238934 -0.000000
80 Cu 1 5.384859 5.384859 0.230283 -0.000000
81 Cu 1 5.384207 5.384207 0.231586 -0.000000
82 Cu 1 5.383393 5.383393 0.233215 -0.000000
83 O 2 3.233368 3.233367 -0.466735 0.000000
84 O 2 3.235426 3.235426 -0.470852 0.000000
85 Cu 1 5.381273 5.381273 0.237454 -0.000000
86 Cu 1 5.387303 5.387303 0.225393 0.000000
87 Cu 1 5.381837 5.381838 0.236325 -0.000000
88 Cu 1 5.381684 5.381684 0.236632 -0.000000
89 O 2 3.234031 3.234030 -0.468061 0.000000
90 O 2 3.233422 3.233422 -0.466844 0.000000
91 Cu 1 5.380594 5.380594 0.238812 -0.000000
92 Cu 1 5.385897 5.385897 0.228205 0.000000
93 Cu 1 5.382358 5.382358 0.235283 -0.000000
94 Cu 1 5.382871 5.382871 0.234258 -0.000000
95 O 2 3.233306 3.233306 -0.466613 0.000000
96 O 2 3.231530 3.231530 -0.463060 0.000000
97 Cu 1 5.380090 5.380090 0.239819 -0.000000
98 Cu 1 5.385878 5.385878 0.228244 0.000000
99 Cu 1 5.385469 5.385469 0.229063 -0.000000
100 Cu 1 5.383593 5.383593 0.232814 -0.000000
101 O 2 3.232960 3.232960 -0.465921 0.000000
102 O 2 3.232397 3.232397 -0.464794 0.000000
103 Cu 1 5.385909 5.385909 0.228182 -0.000000
104 Cu 1 5.385513 5.385513 0.228975 -0.000000
105 Cu 1 5.381881 5.381881 0.236237 -0.000000
106 Cu 1 5.384099 5.384099 0.231801 -0.000000
107 O 2 3.233385 3.233385 -0.466771 -0.000000
108 O 2 3.232562 3.232562 -0.465123 0.000000
109 Cu 1 5.383968 5.383968 0.232065 -0.000000
110 Cu 1 5.383145 5.383145 0.233710 0.000000
111 Cu 1 5.382957 5.382957 0.234086 -0.000000
112 Cu 1 5.382590 5.382590 0.234820 -0.000000
113 O 2 3.233925 3.233925 -0.467851 0.000000
114 O 2 3.232778 3.232778 -0.465556 0.000000
115 Cu 1 5.382380 5.382380 0.235240 -0.000000
116 Cu 1 5.385831 5.385831 0.228337 0.000000
117 Cu 1 5.381739 5.381739 0.236523 -0.000000
118 Cu 1 5.383426 5.383427 0.233147 -0.000000
119 O 2 3.233543 3.233543 -0.467085 0.000000
120 O 2 3.233131 3.233131 -0.466261 0.000000
121 Cu 1 5.384067 5.384067 0.231867 -0.000000
122 Cu 1 5.382603 5.382603 0.234794 -0.000000
123 Cu 1 5.382596 5.382596 0.234809 -0.000000
124 Cu 1 5.383504 5.383504 0.232993 0.000000
125 O 2 3.233574 3.233574 -0.467148 -0.000000
126 O 2 3.231382 3.231382 -0.462764 0.000000
127 Cu 1 5.383585 5.383585 0.232830 0.000000
128 Cu 1 5.382832 5.382832 0.234336 -0.000000
129 Cu 1 5.384064 5.384064 0.231872 -0.000000
130 Cu 1 5.384427 5.384427 0.231146 0.000000
131 O 2 3.232621 3.232621 -0.465241 0.000000
132 O 2 3.233753 3.233753 -0.467506 0.000000
133 Cu 1 5.383726 5.383726 0.232548 0.000000
134 Cu 1 5.382770 5.382770 0.234461 -0.000000
135 Cu 1 5.385259 5.385260 0.229481 -0.000000
136 Cu 1 5.381995 5.381995 0.236011 -0.000000
137 O 2 3.234821 3.234821 -0.469642 0.000000
138 O 2 3.234006 3.234006 -0.468011 0.000000
139 Cu 1 5.383483 5.383483 0.233034 0.000000
140 Cu 1 5.384445 5.384445 0.231110 0.000000
141 Cu 1 5.381678 5.381678 0.236643 -0.000000
142 Cu 1 5.384841 5.384841 0.230319 0.000000
143 O 2 3.234275 3.234275 -0.468550 0.000000
144 O 2 3.231609 3.231609 -0.463217 0.000000
145 Cu 1 5.384426 5.384426 0.231147 -0.000000
146 Cu 1 5.383291 5.383291 0.233418 0.000000
147 Cu 1 5.382808 5.382808 0.234384 -0.000000
148 Cu 1 5.385469 5.385469 0.229061 0.000000
149 O 2 3.232611 3.232611 -0.465222 0.000000
150 O 2 3.232074 3.232074 -0.464149 0.000000
151 Cu 1 5.382932 5.382932 0.234137 0.000000
152 Cu 1 5.378863 5.378863 0.242274 -0.000000
153 Cu 1 5.386248 5.386248 0.227505 0.000000
154 Cu 1 5.387718 5.387718 0.224565 -0.000000
155 O 2 3.234719 3.234719 -0.469439 0.000000
156 O 2 3.231993 3.231993 -0.463985 0.000000
157 Cu 1 5.384250 5.384250 0.231500 0.000000
158 Cu 1 5.383411 5.383411 0.233177 0.000000
159 Cu 1 5.381226 5.381226 0.237549 -0.000000
160 Cu 1 5.383712 5.383712 0.232576 -0.000000
161 O 2 3.234295 3.234295 -0.468590 -0.000000
162 O 2 3.234170 3.234170 -0.468339 0.000000
163 Cu 1 5.385743 5.385743 0.228515 0.000000
164 Cu 1 5.384370 5.384370 0.231259 0.000000
165 Cu 1 5.379442 5.379442 0.241117 -0.000000
166 Cu 1 5.383895 5.383895 0.232210 0.000000
167 O 2 3.233751 3.233751 -0.467502 0.000000
168 O 2 3.231977 3.231977 -0.463954 0.000000
169 Cu 1 5.383581 5.383581 0.232839 -0.000000
170 Cu 1 5.386639 5.386639 0.226722 0.000000
171 Cu 1 5.379282 5.379282 0.241436 -0.000000
172 Cu 1 5.383777 5.383777 0.232446 -0.000000
173 O 2 3.233312 3.233312 -0.466623 0.000000
174 O 2 3.232831 3.232831 -0.465662 0.000000
175 Cu 1 5.381212 5.381212 0.237575 -0.000000
176 Cu 1 5.385828 5.385828 0.228344 -0.000000
177 Cu 1 5.387296 5.387296 0.225409 -0.000000
178 Cu 1 5.387763 5.387763 0.224474 -0.000000
179 O 2 3.234200 3.234200 -0.468400 0.000000
180 O 2 3.231320 3.231320 -0.462640 0.000000
181 Cu 1 5.385523 5.385523 0.228955 0.000000
182 Cu 1 5.385255 5.385255 0.229489 0.000000
183 Cu 1 5.385388 5.385388 0.229223 -0.000000
184 Cu 1 5.383863 5.383863 0.232274 -0.000000
185 O 2 3.233455 3.233455 -0.466910 0.000000
186 O 2 3.233663 3.233663 -0.467326 0.000000
187 Cu 1 5.383853 5.383853 0.232294 -0.000000
188 Cu 1 5.386459 5.386459 0.227082 0.000000
189 Cu 1 5.378566 5.378567 0.242867 -0.000000
190 Cu 1 5.384507 5.384507 0.230987 -0.000000
191 O 2 3.234729 3.234729 -0.469458 0.000000
192 O 2 3.232388 3.232388 -0.464775 0.000000
193 Cu 1 5.386416 5.386416 0.227168 -0.000000
194 Cu 1 5.385461 5.385461 0.229078 -0.000000
195 Cu 1 5.385293 5.385293 0.229414 -0.000000
196 Cu 1 5.383788 5.383788 0.232423 -0.000000
197 O 2 3.229897 3.229896 -0.459793 0.000000
198 O 2 3.231560 3.231560 -0.463120 0.000000
199 Cu 1 5.381544 5.381544 0.236912 -0.000000
200 Cu 1 5.389706 5.389706 0.220588 -0.000000
201 Cu 1 5.382203 5.382203 0.235594 -0.000000
202 Cu 1 5.382992 5.382992 0.234015 -0.000000
203 O 2 3.229824 3.229824 -0.459649 0.000000
204 O 2 3.232436 3.232436 -0.464873 0.000000
205 Cu 1 5.386625 5.386625 0.226749 -0.000000
206 Cu 1 5.386737 5.386737 0.226526 -0.000000
207 Cu 1 5.385688 5.385688 0.228624 -0.000000
208 Cu 1 5.383997 5.383997 0.232006 -0.000000
209 O 2 3.230094 3.230094 -0.460188 0.000000
210 O 2 3.231401 3.231401 -0.462802 0.000000
211 Cu 1 5.384015 5.384015 0.231971 -0.000000
212 Cu 1 5.384989 5.384989 0.230022 0.000000
213 Cu 1 5.382080 5.382080 0.235841 -0.000000
214 Cu 1 5.383304 5.383304 0.233392 -0.000000
215 O 2 3.231185 3.231184 -0.462369 0.000000
216 O 2 3.231145 3.231145 -0.462291 0.000000
217 Cu 1 5.382810 5.382810 0.234380 -0.000000
218 Cu 1 5.384960 5.384960 0.230080 -0.000000
219 Cu 1 5.383111 5.383111 0.233778 -0.000000
220 Cu 1 5.384043 5.384043 0.231914 -0.000000
221 O 2 3.230788 3.230788 -0.461576 0.000000
222 O 2 3.234378 3.234378 -0.468756 0.000000
223 Cu 1 5.384062 5.384062 0.231875 0.000000
224 Cu 1 5.383264 5.383264 0.233472 -0.000000
225 Cu 1 5.383298 5.383298 0.233403 -0.000000
226 Cu 1 5.381186 5.381186 0.237628 -0.000000
227 O 2 3.233081 3.233081 -0.466163 0.000000
228 O 2 3.234225 3.234225 -0.468449 0.000000
229 Cu 1 5.381006 5.381006 0.237988 -0.000000
230 Cu 1 5.386076 5.386076 0.227848 0.000000
231 Cu 1 5.379318 5.379318 0.241365 -0.000000
232 Cu 1 5.384906 5.384906 0.230187 0.000000
233 O 2 3.231909 3.231909 -0.463817 0.000000
234 O 2 3.233925 3.233925 -0.467850 0.000000
235 Cu 1 5.378140 5.378140 0.243719 0.000000
236 Cu 1 5.383111 5.383111 0.233777 0.000000
237 Cu 1 5.382607 5.382607 0.234786 -0.000000
238 Cu 1 5.384573 5.384573 0.230854 0.000000
239 O 2 3.231674 3.231674 -0.463349 0.000000
240 O 2 3.233177 3.233177 -0.466354 0.000000
241 Cu 1 5.381948 5.381948 0.236103 0.000000
242 Cu 1 5.382597 5.382597 0.234807 -0.000000
243 Cu 1 5.383912 5.383912 0.232177 -0.000000
244 Cu 1 5.385386 5.385386 0.229228 -0.000000
245 O 2 3.230405 3.230405 -0.460810 0.000000
246 O 2 3.233874 3.233874 -0.467747 0.000000
247 Cu 1 5.382397 5.382397 0.235206 0.000000
248 Cu 1 5.382801 5.382801 0.234399 -0.000000
249 Cu 1 5.382123 5.382123 0.235754 -0.000000
250 Cu 1 5.385174 5.385174 0.229652 -0.000000
251 O 2 3.233117 3.233117 -0.466233 0.000000
252 O 2 3.232521 3.232520 -0.465041 0.000000
253 Cu 1 5.385556 5.385556 0.228887 0.000000
254 Cu 1 5.383427 5.383427 0.233146 -0.000000
255 Cu 1 5.377497 5.377497 0.245005 -0.000000
256 Cu 1 5.383858 5.383858 0.232283 0.000000
257 O 2 3.232344 3.232344 -0.464687 0.000000
258 O 2 3.233825 3.233825 -0.467650 0.000000
259 Cu 1 5.384624 5.384624 0.230752 -0.000000
260 Cu 1 5.384976 5.384976 0.230047 0.000000
261 Cu 1 5.380295 5.380295 0.239410 -0.000000
262 Cu 1 5.382396 5.382396 0.235207 -0.000000
263 O 2 3.232867 3.232867 -0.465734 0.000000
264 O 2 3.233764 3.233764 -0.467528 0.000000
265 Cu 1 5.383908 5.383908 0.232185 -0.000000
266 Cu 1 5.391171 5.391171 0.217658 0.000000
267 Cu 1 5.385147 5.385147 0.229706 -0.000000
268 Cu 1 5.377238 5.377238 0.245524 -0.000000
269 O 2 3.231004 3.231004 -0.462007 0.000000
270 O 2 3.230692 3.230692 -0.461384 0.000000
271 Cu 1 5.385695 5.385695 0.228611 -0.000000
272 Cu 1 5.392826 5.392826 0.214349 -0.000000
273 Cu 1 5.386102 5.386102 0.227795 -0.000000
274 Cu 1 5.384045 5.384045 0.231909 -0.000000
275 O 2 3.230575 3.230575 -0.461150 0.000000
276 O 2 3.229706 3.229706 -0.459412 0.000000
277 Cu 1 5.387412 5.387412 0.225175 -0.000000
278 Cu 1 5.384336 5.384336 0.231328 0.000000
279 Cu 1 5.385224 5.385224 0.229553 -0.000000
280 Cu 1 5.380780 5.380780 0.238440 -0.000000
281 O 2 3.230798 3.230798 -0.461596 0.000000
282 O 2 3.230593 3.230593 -0.461187 0.000000
283 Cu 1 5.384305 5.384305 0.231390 -0.000000
284 Cu 1 5.389780 5.389780 0.220440 0.000000
285 Cu 1 5.385045 5.385045 0.229910 -0.000000
286 Cu 1 5.379954 5.379954 0.240091 -0.000000
287 O 2 3.232109 3.232108 -0.464217 0.000000
288 O 2 3.231362 3.231362 -0.462724 0.000000
289 Cu 1 5.380850 5.380850 0.238301 -0.000000
290 Cu 1 5.381918 5.381918 0.236163 -0.000000
291 Cu 1 5.388148 5.388148 0.223703 -0.000000
292 Cu 1 5.383419 5.383419 0.233161 -0.000000
293 O 2 3.230987 3.230987 -0.461973 0.000000
294 O 2 3.232555 3.232555 -0.465111 0.000000
295 Cu 1 5.383305 5.383305 0.233389 -0.000000
296 Cu 1 5.384613 5.384613 0.230775 0.000000
297 Cu 1 5.385455 5.385455 0.229091 -0.000000
298 Cu 1 5.384298 5.384298 0.231404 -0.000000
299 O 2 3.232896 3.232896 -0.465793 0.000000
300 O 2 3.234173 3.234173 -0.468345 -0.000000
301 Cu 1 5.383708 5.383708 0.232584 -0.000000
302 Cu 1 5.384830 5.384830 0.230340 -0.000000
303 Cu 1 5.382447 5.382447 0.235105 -0.000000
304 Cu 1 5.382016 5.382016 0.235968 -0.000000
305 O 2 3.231642 3.231642 -0.463283 0.000000
306 O 2 3.233768 3.233768 -0.467535 0.000000
307 Cu 1 5.381660 5.381660 0.236679 -0.000000
308 Cu 1 5.386295 5.386295 0.227411 -0.000000
309 Cu 1 5.387122 5.387122 0.225757 -0.000000
310 Cu 1 5.383535 5.383535 0.232930 -0.000000
311 O 2 3.232333 3.232333 -0.464666 0.000000
312 O 2 3.234003 3.234003 -0.468006 -0.000000
313 Cu 1 5.385763 5.385763 0.228473 -0.000000
314 Cu 1 5.383685 5.383685 0.232630 -0.000000
315 Cu 1 5.383581 5.383581 0.232839 -0.000000
316 Cu 1 5.387344 5.387344 0.225312 -0.000000
317 O 2 3.233602 3.233602 -0.467205 0.000000
318 O 2 3.232240 3.232240 -0.464481 0.000000
319 Cu 1 5.385403 5.385403 0.229194 -0.000000
320 Cu 1 5.384143 5.384143 0.231714 -0.000000
321 Cu 1 5.379351 5.379351 0.241299 -0.000000
322 Cu 1 5.381888 5.381888 0.236224 -0.000000
323 O 2 3.232877 3.232877 -0.465754 0.000000
324 O 2 3.232621 3.232621 -0.465243 0.000000
325 Cu 1 5.384654 5.384654 0.230692 -0.000000
326 Cu 1 5.385107 5.385107 0.229785 0.000000
327 Cu 1 5.379778 5.379778 0.240443 -0.000000
328 Cu 1 5.383769 5.383769 0.232462 -0.000000
329 O 2 3.233773 3.233773 -0.467546 -0.000000
330 O 2 3.231818 3.231818 -0.463637 0.000000
331 Cu 1 5.385298 5.385298 0.229403 -0.000000
332 Cu 1 5.386212 5.386212 0.227576 -0.000000
333 Cu 1 5.384621 5.384621 0.230758 -0.000000
334 Cu 1 5.382409 5.382409 0.235183 -0.000000
335 O 2 3.232655 3.232655 -0.465310 0.000000
336 O 2 3.231987 3.231987 -0.463975 0.000000
337 Cu 1 5.385322 5.385322 0.229357 0.000000
338 Cu 1 5.382273 5.382273 0.235454 0.000000
339 Cu 1 5.379682 5.379682 0.240636 -0.000000
340 Cu 1 5.382845 5.382845 0.234309 -0.000000
341 O 2 3.232859 3.232859 -0.465719 0.000000
342 O 2 3.232533 3.232533 -0.465067 0.000000
343 Cu 1 5.383810 5.383810 0.232379 0.000000
344 Cu 1 5.384071 5.384071 0.231858 -0.000000
345 Cu 1 5.382375 5.382375 0.235250 0.000000
346 Cu 1 5.381790 5.381790 0.236420 -0.000000
347 O 2 3.233479 3.233479 -0.466957 0.000000
348 O 2 3.232672 3.232672 -0.465345 0.000000
349 Cu 1 5.382945 5.382945 0.234111 -0.000000
350 Cu 1 5.381189 5.381189 0.237623 0.000000
351 Cu 1 5.381037 5.381037 0.237927 -0.000000
352 Cu 1 5.383092 5.383092 0.233816 -0.000000
353 O 2 3.234857 3.234857 -0.469714 0.000000
354 O 2 3.232444 3.232444 -0.464888 0.000000
355 Cu 1 5.385824 5.385824 0.228351 -0.000000
356 Cu 1 5.384298 5.384298 0.231404 -0.000000
357 Cu 1 5.378462 5.378462 0.243077 -0.000000
358 Cu 1 5.384994 5.384994 0.230011 -0.000000
359 O 2 3.233164 3.233164 -0.466328 0.000000
360 O 2 3.233825 3.233825 -0.467650 0.000000
361 Cu 1 5.381728 5.381728 0.236545 -0.000000
362 Cu 1 5.386586 5.386586 0.226828 0.000000
363 Cu 1 5.385036 5.385036 0.229928 -0.000000
364 Cu 1 5.380616 5.380616 0.238768 -0.000000
365 O 2 3.232989 3.232989 -0.465979 0.000000
366 O 2 3.231813 3.231813 -0.463627 0.000000
367 Cu 1 5.380781 5.380781 0.238438 -0.000000
368 Cu 1 5.384990 5.384990 0.230020 0.000000
369 Cu 1 5.384552 5.384552 0.230897 0.000000
370 Cu 1 5.378364 5.378364 0.243272 -0.000000
371 O 2 3.233882 3.233882 -0.467765 0.000000
372 O 2 3.232787 3.232787 -0.465573 0.000000
373 Cu 1 5.379538 5.379538 0.240925 -0.000000
374 Cu 1 5.384809 5.384809 0.230382 0.000000
375 Cu 1 5.384136 5.384136 0.231728 -0.000000
376 Cu 1 5.380892 5.380892 0.238216 -0.000000
377 O 2 3.232626 3.232625 -0.465251 0.000000
378 O 2 3.232561 3.232561 -0.465122 0.000000
379 Cu 1 5.382173 5.382173 0.235655 -0.000000
380 Cu 1 5.383628 5.383628 0.232744 0.000000
381 Cu 1 5.383108 5.383108 0.233783 -0.000000
382 Cu 1 5.379219 5.379219 0.241562 -0.000000
383 O 2 3.233457 3.233457 -0.466913 0.000000
384 O 2 3.231001 3.231001 -0.462002 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 0.000 -0.375
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.688 5.688 -0.000 -0.377
4 Cu 1 11.000 5.688 5.688 -0.000 -0.377
5 O 2 6.000 2.622 2.622 0.000 0.755
6 O 2 6.000 2.623 2.623 0.000 0.754
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.689 5.689 -0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.687 5.687 0.000 -0.375
11 O 2 6.000 2.623 2.623 0.000 0.754
12 O 2 6.000 2.623 2.623 0.000 0.753
13 Cu 1 11.000 5.689 5.689 0.000 -0.378
14 Cu 1 11.000 5.689 5.689 -0.000 -0.377
15 Cu 1 11.000 5.689 5.689 -0.000 -0.379
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.623 2.623 0.000 0.754
18 O 2 6.000 2.623 2.623 0.000 0.754
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.690 5.690 -0.000 -0.380
21 Cu 1 11.000 5.688 5.688 0.000 -0.375
22 Cu 1 11.000 5.689 5.689 0.000 -0.377
23 O 2 6.000 2.623 2.623 0.000 0.754
24 O 2 6.000 2.623 2.623 0.000 0.754
25 Cu 1 11.000 5.689 5.689 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.377
28 Cu 1 11.000 5.687 5.687 0.000 -0.374
29 O 2 6.000 2.623 2.623 0.000 0.754
30 O 2 6.000 2.623 2.623 -0.000 0.755
31 Cu 1 11.000 5.688 5.688 -0.000 -0.376
32 Cu 1 11.000 5.689 5.689 -0.000 -0.378
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.687 5.687 -0.000 -0.375
35 O 2 6.000 2.623 2.623 -0.000 0.755
36 O 2 6.000 2.622 2.622 -0.000 0.755
37 Cu 1 11.000 5.689 5.689 0.000 -0.377
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.687 5.687 0.000 -0.375
40 Cu 1 11.000 5.688 5.688 -0.000 -0.377
41 O 2 6.000 2.623 2.623 0.000 0.755
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.689 5.689 0.000 -0.377
46 Cu 1 11.000 5.689 5.689 -0.000 -0.378
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.690 5.690 -0.000 -0.379
50 Cu 1 11.000 5.688 5.688 -0.000 -0.376
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.377
53 O 2 6.000 2.622 2.622 0.000 0.755
54 O 2 6.000 2.623 2.623 0.000 0.754
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 Cu 1 11.000 5.688 5.688 -0.000 -0.376
57 Cu 1 11.000 5.689 5.689 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.754
60 O 2 6.000 2.623 2.623 -0.000 0.754
61 Cu 1 11.000 5.689 5.689 -0.000 -0.379
62 Cu 1 11.000 5.689 5.689 -0.000 -0.377
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.689 5.689 -0.000 -0.378
65 O 2 6.000 2.623 2.623 -0.000 0.753
66 O 2 6.000 2.623 2.623 -0.000 0.754
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.689 5.689 -0.000 -0.378
69 Cu 1 11.000 5.687 5.687 0.000 -0.373
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.623 2.623 -0.000 0.754
72 O 2 6.000 2.622 2.622 0.000 0.755
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.623 2.623 0.000 0.754
78 O 2 6.000 2.623 2.623 -0.000 0.754
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.379
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.623 2.623 0.000 0.754
84 O 2 6.000 2.623 2.623 -0.000 0.753
85 Cu 1 11.000 5.688 5.688 0.000 -0.376
86 Cu 1 11.000 5.688 5.688 0.000 -0.376
87 Cu 1 11.000 5.689 5.689 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.623 2.623 0.000 0.754
90 O 2 6.000 2.623 2.623 0.000 0.754
91 Cu 1 11.000 5.688 5.688 -0.000 -0.377
92 Cu 1 11.000 5.686 5.686 -0.000 -0.372
93 Cu 1 11.000 5.688 5.688 -0.000 -0.375
94 Cu 1 11.000 5.688 5.688 0.000 -0.376
95 O 2 6.000 2.623 2.623 0.000 0.754
96 O 2 6.000 2.623 2.623 0.000 0.755
97 Cu 1 11.000 5.688 5.688 0.000 -0.375
98 Cu 1 11.000 5.686 5.686 0.000 -0.372
99 Cu 1 11.000 5.690 5.690 -0.000 -0.379
100 Cu 1 11.000 5.688 5.688 -0.000 -0.377
101 O 2 6.000 2.623 2.623 -0.000 0.754
102 O 2 6.000 2.623 2.623 0.000 0.754
103 Cu 1 11.000 5.689 5.689 -0.000 -0.377
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 -0.000 -0.377
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.688 5.688 0.000 -0.376
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.688 5.688 -0.000 -0.376
113 O 2 6.000 2.623 2.623 0.000 0.754
114 O 2 6.000 2.623 2.623 -0.000 0.755
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.688 5.688 -0.000 -0.376
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.689 5.689 -0.000 -0.377
119 O 2 6.000 2.623 2.623 0.000 0.755
120 O 2 6.000 2.623 2.623 0.000 0.754
121 Cu 1 11.000 5.688 5.688 0.000 -0.376
122 Cu 1 11.000 5.688 5.688 0.000 -0.376
123 Cu 1 11.000 5.688 5.688 0.000 -0.376
124 Cu 1 11.000 5.685 5.685 0.000 -0.369
125 O 2 6.000 2.623 2.623 -0.000 0.754
126 O 2 6.000 2.623 2.623 0.000 0.755
127 Cu 1 11.000 5.688 5.688 0.000 -0.376
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.377
130 Cu 1 11.000 5.689 5.689 -0.000 -0.377
131 O 2 6.000 2.623 2.623 0.000 0.754
132 O 2 6.000 2.623 2.623 -0.000 0.754
133 Cu 1 11.000 5.688 5.688 -0.000 -0.375
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.688 5.688 0.000 -0.377
136 Cu 1 11.000 5.688 5.688 0.000 -0.377
137 O 2 6.000 2.623 2.623 -0.000 0.753
138 O 2 6.000 2.623 2.623 0.000 0.754
139 Cu 1 11.000 5.688 5.688 0.000 -0.376
140 Cu 1 11.000 5.687 5.687 0.000 -0.375
141 Cu 1 11.000 5.687 5.687 0.000 -0.373
142 Cu 1 11.000 5.688 5.688 -0.000 -0.375
143 O 2 6.000 2.623 2.623 0.000 0.753
144 O 2 6.000 2.622 2.622 0.000 0.755
145 Cu 1 11.000 5.689 5.689 0.000 -0.377
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.687 5.687 0.000 -0.373
149 O 2 6.000 2.623 2.623 0.000 0.754
150 O 2 6.000 2.623 2.623 0.000 0.755
151 Cu 1 11.000 5.688 5.688 0.000 -0.376
152 Cu 1 11.000 5.687 5.687 0.000 -0.374
153 Cu 1 11.000 5.689 5.689 0.000 -0.378
154 Cu 1 11.000 5.689 5.689 -0.000 -0.378
155 O 2 6.000 2.624 2.624 -0.000 0.753
156 O 2 6.000 2.623 2.623 -0.000 0.755
157 Cu 1 11.000 5.688 5.688 -0.000 -0.376
158 Cu 1 11.000 5.689 5.689 0.000 -0.379
159 Cu 1 11.000 5.687 5.687 0.000 -0.375
160 Cu 1 11.000 5.690 5.690 -0.000 -0.380
161 O 2 6.000 2.623 2.623 -0.000 0.754
162 O 2 6.000 2.623 2.623 0.000 0.753
163 Cu 1 11.000 5.688 5.688 0.000 -0.377
164 Cu 1 11.000 5.688 5.688 -0.000 -0.376
165 Cu 1 11.000 5.686 5.686 0.000 -0.372
166 Cu 1 11.000 5.688 5.688 0.000 -0.375
167 O 2 6.000 2.623 2.623 0.000 0.753
168 O 2 6.000 2.623 2.623 0.000 0.754
169 Cu 1 11.000 5.689 5.689 0.000 -0.378
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.623 2.623 0.000 0.754
174 O 2 6.000 2.623 2.623 0.000 0.753
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.690 5.690 -0.000 -0.379
177 Cu 1 11.000 5.691 5.691 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.379
179 O 2 6.000 2.623 2.623 -0.000 0.754
180 O 2 6.000 2.623 2.623 -0.000 0.755
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.379
183 Cu 1 11.000 5.689 5.689 0.000 -0.379
184 Cu 1 11.000 5.690 5.690 -0.000 -0.380
185 O 2 6.000 2.623 2.623 -0.000 0.755
186 O 2 6.000 2.623 2.623 -0.000 0.753
187 Cu 1 11.000 5.689 5.689 -0.000 -0.379
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.374
190 Cu 1 11.000 5.690 5.690 -0.000 -0.380
191 O 2 6.000 2.623 2.623 -0.000 0.753
192 O 2 6.000 2.623 2.623 0.000 0.754
193 Cu 1 11.000 5.689 5.689 0.000 -0.377
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.690 5.690 -0.000 -0.379
196 Cu 1 11.000 5.689 5.689 0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.690 5.690 -0.000 -0.380
201 Cu 1 11.000 5.689 5.689 -0.000 -0.377
202 Cu 1 11.000 5.689 5.689 0.000 -0.377
203 O 2 6.000 2.622 2.622 0.000 0.755
204 O 2 6.000 2.623 2.623 0.000 0.753
205 Cu 1 11.000 5.690 5.690 -0.000 -0.381
206 Cu 1 11.000 5.687 5.687 -0.000 -0.375
207 Cu 1 11.000 5.689 5.689 -0.000 -0.379
208 Cu 1 11.000 5.689 5.689 -0.000 -0.379
209 O 2 6.000 2.623 2.623 0.000 0.755
210 O 2 6.000 2.623 2.623 0.000 0.755
211 Cu 1 11.000 5.689 5.689 -0.000 -0.379
212 Cu 1 11.000 5.685 5.685 0.000 -0.370
213 Cu 1 11.000 5.688 5.688 -0.000 -0.375
214 Cu 1 11.000 5.689 5.689 -0.000 -0.377
215 O 2 6.000 2.623 2.623 0.000 0.755
216 O 2 6.000 2.623 2.623 0.000 0.755
217 Cu 1 11.000 5.688 5.688 0.000 -0.377
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.689 5.689 -0.000 -0.377
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.623 2.623 0.000 0.755
222 O 2 6.000 2.623 2.623 0.000 0.753
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.378
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.688 5.688 0.000 -0.377
227 O 2 6.000 2.623 2.623 0.000 0.754
228 O 2 6.000 2.623 2.623 0.000 0.753
229 Cu 1 11.000 5.689 5.689 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.687 5.687 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.378
233 O 2 6.000 2.623 2.623 -0.000 0.755
234 O 2 6.000 2.623 2.623 0.000 0.753
235 Cu 1 11.000 5.687 5.687 0.000 -0.374
236 Cu 1 11.000 5.687 5.687 0.000 -0.374
237 Cu 1 11.000 5.688 5.688 0.000 -0.376
238 Cu 1 11.000 5.688 5.688 0.000 -0.376
239 O 2 6.000 2.623 2.623 0.000 0.754
240 O 2 6.000 2.623 2.623 0.000 0.753
241 Cu 1 11.000 5.688 5.688 0.000 -0.377
242 Cu 1 11.000 5.690 5.690 -0.000 -0.380
243 Cu 1 11.000 5.689 5.689 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.622 2.622 0.000 0.755
246 O 2 6.000 2.623 2.623 0.000 0.754
247 Cu 1 11.000 5.689 5.689 -0.000 -0.377
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.690 5.690 -0.000 -0.379
251 O 2 6.000 2.623 2.623 0.000 0.754
252 O 2 6.000 2.623 2.623 0.000 0.754
253 Cu 1 11.000 5.689 5.689 -0.000 -0.378
254 Cu 1 11.000 5.690 5.690 -0.000 -0.379
255 Cu 1 11.000 5.687 5.687 0.000 -0.374
256 Cu 1 11.000 5.689 5.689 0.000 -0.379
257 O 2 6.000 2.623 2.623 0.000 0.755
258 O 2 6.000 2.623 2.623 -0.000 0.753
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.379
261 Cu 1 11.000 5.688 5.688 -0.000 -0.377
262 Cu 1 11.000 5.688 5.688 -0.000 -0.377
263 O 2 6.000 2.623 2.623 -0.000 0.754
264 O 2 6.000 2.623 2.623 -0.000 0.754
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.379
267 Cu 1 11.000 5.689 5.689 0.000 -0.379
268 Cu 1 11.000 5.686 5.686 0.000 -0.372
269 O 2 6.000 2.623 2.623 0.000 0.755
270 O 2 6.000 2.623 2.623 0.000 0.755
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.690 5.690 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.622 2.622 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.755
277 Cu 1 11.000 5.691 5.691 -0.000 -0.381
278 Cu 1 11.000 5.688 5.688 0.000 -0.376
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.622 2.622 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.687 5.687 -0.000 -0.374
285 Cu 1 11.000 5.689 5.689 -0.000 -0.379
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.622 2.622 0.000 0.755
288 O 2 6.000 2.623 2.623 -0.000 0.755
289 Cu 1 11.000 5.688 5.688 0.000 -0.376
290 Cu 1 11.000 5.687 5.687 0.000 -0.374
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.689 5.689 -0.000 -0.378
293 O 2 6.000 2.623 2.623 0.000 0.754
294 O 2 6.000 2.623 2.623 -0.000 0.755
295 Cu 1 11.000 5.690 5.690 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.690 5.690 -0.000 -0.380
298 Cu 1 11.000 5.690 5.690 -0.000 -0.379
299 O 2 6.000 2.623 2.623 0.000 0.754
300 O 2 6.000 2.623 2.623 -0.000 0.754
301 Cu 1 11.000 5.690 5.690 -0.000 -0.380
302 Cu 1 11.000 5.688 5.688 -0.000 -0.377
303 Cu 1 11.000 5.689 5.689 -0.000 -0.378
304 Cu 1 11.000 5.689 5.689 -0.000 -0.378
305 O 2 6.000 2.623 2.623 0.000 0.755
306 O 2 6.000 2.623 2.623 -0.000 0.754
307 Cu 1 11.000 5.689 5.689 -0.000 -0.378
308 Cu 1 11.000 5.690 5.690 -0.000 -0.380
309 Cu 1 11.000 5.690 5.690 -0.000 -0.380
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.623 2.623 0.000 0.754
312 O 2 6.000 2.623 2.623 -0.000 0.754
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.689 5.689 -0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.378
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.623 2.623 -0.000 0.754
318 O 2 6.000 2.623 2.623 -0.000 0.754
319 Cu 1 11.000 5.688 5.688 -0.000 -0.377
320 Cu 1 11.000 5.690 5.690 -0.000 -0.379
321 Cu 1 11.000 5.687 5.687 0.000 -0.375
322 Cu 1 11.000 5.688 5.688 -0.000 -0.377
323 O 2 6.000 2.622 2.622 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.689 5.689 -0.000 -0.377
326 Cu 1 11.000 5.688 5.688 0.000 -0.376
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.376
329 O 2 6.000 2.623 2.623 -0.000 0.755
330 O 2 6.000 2.623 2.623 -0.000 0.755
331 Cu 1 11.000 5.689 5.689 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 0.000 -0.377
333 Cu 1 11.000 5.690 5.690 -0.000 -0.379
334 Cu 1 11.000 5.689 5.689 -0.000 -0.377
335 O 2 6.000 2.623 2.623 -0.000 0.754
336 O 2 6.000 2.623 2.623 -0.000 0.754
337 Cu 1 11.000 5.688 5.688 0.000 -0.376
338 Cu 1 11.000 5.689 5.689 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.623 2.623 0.000 0.755
342 O 2 6.000 2.623 2.623 0.000 0.754
343 Cu 1 11.000 5.687 5.687 0.000 -0.374
344 Cu 1 11.000 5.689 5.689 0.000 -0.378
345 Cu 1 11.000 5.688 5.688 -0.000 -0.377
346 Cu 1 11.000 5.687 5.687 0.000 -0.374
347 O 2 6.000 2.623 2.623 0.000 0.754
348 O 2 6.000 2.623 2.623 0.000 0.754
349 Cu 1 11.000 5.689 5.689 0.000 -0.377
350 Cu 1 11.000 5.686 5.686 0.000 -0.371
351 Cu 1 11.000 5.687 5.687 -0.000 -0.375
352 Cu 1 11.000 5.689 5.689 0.000 -0.377
353 O 2 6.000 2.623 2.623 -0.000 0.754
354 O 2 6.000 2.622 2.622 0.000 0.755
355 Cu 1 11.000 5.690 5.690 -0.000 -0.379
356 Cu 1 11.000 5.690 5.690 -0.000 -0.379
357 Cu 1 11.000 5.688 5.688 -0.000 -0.377
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.754
360 O 2 6.000 2.623 2.623 -0.000 0.753
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.689 5.689 -0.000 -0.378
363 Cu 1 11.000 5.688 5.688 -0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.375
365 O 2 6.000 2.623 2.623 0.000 0.754
366 O 2 6.000 2.623 2.623 -0.000 0.754
367 Cu 1 11.000 5.688 5.688 -0.000 -0.377
368 Cu 1 11.000 5.687 5.687 0.000 -0.374
369 Cu 1 11.000 5.688 5.688 -0.000 -0.376
370 Cu 1 11.000 5.687 5.687 0.000 -0.373
371 O 2 6.000 2.623 2.623 0.000 0.753
372 O 2 6.000 2.623 2.623 0.000 0.754
373 Cu 1 11.000 5.687 5.687 0.000 -0.375
374 Cu 1 11.000 5.686 5.686 0.000 -0.371
375 Cu 1 11.000 5.689 5.689 0.000 -0.379
376 Cu 1 11.000 5.689 5.689 0.000 -0.378
377 O 2 6.000 2.623 2.623 0.000 0.754
378 O 2 6.000 2.623 2.623 0.000 0.754
379 Cu 1 11.000 5.688 5.688 0.000 -0.376
380 Cu 1 11.000 5.684 5.684 0.000 -0.368
381 Cu 1 11.000 5.689 5.689 -0.000 -0.378
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.623 2.623 0.000 0.754
384 O 2 6.000 2.623 2.623 0.000 0.755
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.725
380 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.724
27 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.724
63 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.723
201 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.723
307 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.724
315 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.724
322 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.723
334 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.723
376 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.725
380 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.587437044241597
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -14340.5874370442
Internal Pressure [bar] = -732.9586045711
Real energy change = 0.0176736844
Predicted change in energy = -0.0000786522
Scaling factor = 0.0000000000
Step size = 0.0065380129
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1925.114
Convergence check :
Max. step size = 0.0065380129
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0013205075
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0031806011
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0004600855
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -832.9586045711
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
CELL| Volume [angstrom^3]: 4819.359
CELL| Vector a [angstrom]: 16.889 0.000 0.000 |a| = 16.889
CELL| Vector b [angstrom]: -0.005 16.894 0.000 |b| = 16.894
CELL| Vector c [angstrom]: 0.005 0.001 16.891 |c| = 16.891
CELL| Angle (b,c), alpha [degree]: 89.996
CELL| Angle (a,c), beta [degree]: 89.984
CELL| Angle (a,b), gamma [degree]: 90.016
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409297 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413265
PW_GRID| Information for grid number 33
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3227E-02 Volume (a.u.^3) 32522.6480
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 34
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1882E-01 Volume (a.u.^3) 32522.6480
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 35
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8713E-01 Volume (a.u.^3) 32522.6480
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 36
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5082 Volume (a.u.^3) 32522.6480
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 33
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 34
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 35
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 36
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.1 0.00005237 -14340.5588294231 -1.43E+04
2 OT LS 0.60E+00 5.7 -14340.5782410370
3 OT CG 0.60E+00 13.2 0.00007866 -14340.5945180442 -3.57E-02
4 OT LS 0.22E+00 5.6 -14340.5544695596
5 OT CG 0.22E+00 13.2 0.00001681 -14340.6158668142 -2.13E-02
6 OT LS 0.88E-01 5.6 -14340.6154347374
7 OT CG 0.88E-01 13.1 0.00001602 -14340.6157243266 1.42E-04
8 OT LS 0.40E-01 5.6 -14340.6156497831
9 OT CG 0.40E-01 13.2 0.00001579 -14340.6156938336 3.05E-05
10 OT LS 0.19E-01 5.6 -14340.6156797518
11 OT CG 0.19E-01 13.5 0.00001570 -14340.6156875963 6.24E-06
12 OT LS 0.92E-02 5.6 -14340.6156849888
13 OT CG 0.92E-02 13.1 0.00001566 -14340.6156864141 1.18E-06
14 OT LS 0.46E-02 5.6 -14340.6156860892
15 OT CG 0.46E-02 13.1 0.00001564 -14340.6156862746 1.40E-07
16 OT LS 0.23E-02 5.6 -14340.6156863451
17 OT CG 0.23E-02 13.1 0.00001563 -14340.6156863153 -4.07E-08
18 OT LS 0.12E-02 5.6 -14340.6156864085
19 OT CG 0.12E-02 13.2 0.00001562 -14340.6156863635 -4.82E-08
20 OT LS 0.58E-03 5.6 -14340.6156864249
21 OT CG 0.58E-03 13.3 0.00001562 -14340.6156863948 -3.13E-08
22 OT LS 0.29E-03 5.6 -14340.6156864294
23 OT CG 0.29E-03 13.1 0.00001562 -14340.6156864123 -1.75E-08
24 OT LS 0.15E-03 5.6 -14340.6156864307
25 OT CG 0.15E-03 13.1 0.00001562 -14340.6156864216 -9.30E-09
26 OT LS 0.75E-04 5.6 -14340.6156864311
27 OT CG 0.75E-04 13.3 0.00001562 -14340.6156864264 -4.81E-09
28 OT LS 0.38E-04 5.6 -14340.6156864313
29 OT CG 0.38E-04 13.2 0.00001562 -14340.6156864289 -2.46E-09
30 OT LS 0.19E-04 5.7 -14340.6156864314
31 OT CG 0.19E-04 13.2 0.00001562 -14340.6156864301 -1.25E-09
32 OT LS 0.96E-05 5.6 -14340.6156864314
33 OT CG 0.96E-05 13.1 0.00001562 -14340.6156864308 -6.31E-10
34 OT LS 0.49E-05 5.6 -14340.6156864314
35 OT CG 0.49E-05 13.1 0.00001562 -14340.6156864311 -3.18E-10
36 OT LS 0.25E-05 5.6 -14340.6156864314
37 OT CG 0.25E-05 13.2 0.00001562 -14340.6156864312 -1.62E-10
38 OT LS 0.12E-05 5.6 -14340.6156864314
39 OT CG 0.12E-05 13.1 0.00001562 -14340.6156864313 -7.82E-11
40 OT LS 0.63E-06 5.9 -14340.6156864314
41 OT CG 0.63E-06 13.1 0.00001562 -14340.6156864314 -4.37E-11
42 OT LS 0.32E-06 5.6 -14340.6156864314
43 OT CG 0.32E-06 13.1 0.00001562 -14340.6156864314 -2.18E-11
44 OT LS 0.16E-06 5.6 -14340.6156864314
45 OT CG 0.16E-06 13.1 0.00001562 -14340.6156864314 -1.09E-11
46 OT LS 0.80E-07 5.6 -14340.6156864314
47 OT CG 0.80E-07 13.2 0.00001562 -14340.6156864314 -5.46E-12
48 OT LS 0.40E-07 5.6 -14340.6156864314
49 OT CG 0.40E-07 13.1 0.00001562 -14340.6156864314 -1.82E-12
50 OT LS 0.20E-07 5.9 -14340.6156864314
51 OT CG 0.20E-07 13.1 0.00001562 -14340.6156864314 0.00E+00
52 OT LS 0.10E-07 5.6 -14340.6156864314
53 OT CG 0.10E-07 13.1 0.00001562 -14340.6156864314 -1.82E-12
54 OT LS 0.52E-08 5.6 -14340.6156864314
55 OT CG 0.52E-08 13.0 0.00001562 -14340.6156864314 1.82E-12
56 OT LS 0.29E-08 5.6 -14340.6156864314
57 OT CG 0.29E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12
58 OT LS 0.14E-08 5.7 -14340.6156864314
59 OT CG 0.14E-08 15.0 0.00001562 -14340.6156864314 0.00E+00
60 OT LS 0.64E-09 5.6 -14340.6156864314
61 OT CG 0.64E-09 13.2 0.00001562 -14340.6156864314 1.82E-12
62 OT LS 0.39E-09 5.6 -14340.6156864314
63 OT CG 0.39E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
64 OT LS 0.78E-09 5.7 -14340.6156864314
65 OT CG 0.78E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
66 OT LS 0.30E-09 5.6 -14340.6156864314
67 OT CG 0.30E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
68 OT LS 0.59E-09 5.6 -14340.6156864314
69 OT CG 0.59E-09 13.3 0.00001562 -14340.6156864314 0.00E+00
70 OT LS 0.68E-09 5.6 -14340.6156864314
71 OT CG 0.68E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
72 OT LS 0.45E-09 5.6 -14340.6156864314
73 OT CG 0.45E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12
74 OT LS 0.90E-09 5.6 -14340.6156864314
75 OT CG 0.90E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
76 OT LS 0.78E-09 5.6 -14340.6156864314
77 OT CG 0.78E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
78 OT LS 0.39E-09 5.8 -14340.6156864314
79 OT CG 0.39E-09 16.5 0.00001562 -14340.6156864314 0.00E+00
80 OT LS 0.79E-09 5.6 -14340.6156864314
81 OT CG 0.79E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
82 OT LS 0.16E-08 5.6 -14340.6156864314
83 OT CG 0.16E-08 13.0 0.00001562 -14340.6156864314 1.82E-12
84 OT LS 0.80E-09 5.6 -14340.6156864314
85 OT CG 0.80E-09 13.1 0.00001562 -14340.6156864314 3.64E-12
86 OT LS 0.62E-09 5.7 -14340.6156864314
87 OT CG 0.62E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
88 OT LS 0.12E-08 5.7 -14340.6156864314
89 OT CG 0.12E-08 13.3 0.00001562 -14340.6156864314 0.00E+00
90 OT LS 0.74E-09 5.6 -14340.6156864314
91 OT CG 0.74E-09 13.0 0.00001562 -14340.6156864314 0.00E+00
92 OT LS 0.52E-09 5.6 -14340.6156864314
93 OT CG 0.52E-09 13.0 0.00001562 -14340.6156864314 1.82E-12
94 OT LS 0.21E-08 5.6 -14340.6156864314
95 OT CG 0.21E-08 13.1 0.00001562 -14340.6156864314 -1.82E-12
96 OT LS 0.94E-09 5.7 -14340.6156864314
97 OT CG 0.94E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
98 OT LS 0.58E-09 5.6 -14340.6156864314
99 OT CG 0.58E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12
100 OT LS 0.32E-09 5.6 -14340.6156864314
101 OT CG 0.32E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
102 OT LS 0.64E-09 5.6 -14340.6156864314
103 OT CG 0.64E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
104 OT LS 0.80E-09 5.6 -14340.6156864314
105 OT CG 0.80E-09 14.5 0.00001562 -14340.6156864314 -1.82E-12
106 OT LS 0.41E-09 5.8 -14340.6156864314
107 OT CG 0.41E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12
108 OT LS 0.82E-09 5.7 -14340.6156864314
109 OT CG 0.82E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
110 OT LS 0.43E-09 5.7 -14340.6156864314
111 OT CG 0.43E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
112 OT LS 0.36E-09 5.6 -14340.6156864314
113 OT CG 0.36E-09 13.0 0.00001562 -14340.6156864314 -1.82E-12
114 OT LS 0.72E-09 5.6 -14340.6156864314
115 OT CG 0.72E-09 13.1 0.00001562 -14340.6156864314 3.64E-12
116 OT LS 0.50E-09 5.6 -14340.6156864314
117 OT CG 0.50E-09 13.2 0.00001562 -14340.6156864314 0.00E+00
118 OT LS 0.10E-08 5.8 -14340.6156864314
119 OT CG 0.10E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12
120 OT LS 0.33E-09 5.6 -14340.6156864314
121 OT CG 0.33E-09 13.2 0.00001562 -14340.6156864314 0.00E+00
122 OT LS 0.66E-09 5.6 -14340.6156864314
123 OT CG 0.66E-09 13.1 0.00001562 -14340.6156864314 3.64E-12
124 OT LS 0.42E-09 5.6 -14340.6156864314
125 OT CG 0.42E-09 16.8 0.00001562 -14340.6156864314 0.00E+00
126 OT LS 0.34E-09 5.6 -14340.6156864314
127 OT CG 0.34E-09 13.2 0.00001562 -14340.6156864314 -3.64E-12
128 OT LS 0.68E-09 5.6 -14340.6156864314
129 OT CG 0.68E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
130 OT LS 0.45E-09 5.6 -14340.6156864314
131 OT CG 0.45E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
132 OT LS 0.39E-09 5.6 -14340.6156864314
133 OT CG 0.39E-09 13.0 0.00001562 -14340.6156864314 0.00E+00
134 OT LS 0.29E-09 5.7 -14340.6156864314
135 OT CG 0.29E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
136 OT LS 0.59E-09 5.8 -14340.6156864314
137 OT CG 0.59E-09 13.2 0.00001562 -14340.6156864314 1.82E-12
138 OT LS 0.67E-09 5.6 -14340.6156864314
139 OT CG 0.67E-09 13.0 0.00001562 -14340.6156864314 -1.82E-12
140 OT LS 0.13E-08 5.6 -14340.6156864314
141 OT CG 0.13E-08 13.1 0.00001562 -14340.6156864314 1.82E-12
142 OT LS 0.57E-09 5.6 -14340.6156864314
143 OT CG 0.57E-09 13.0 0.00001562 -14340.6156864314 0.00E+00
144 OT LS 0.63E-09 5.6 -14340.6156864314
145 OT CG 0.63E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
146 OT LS 0.13E-08 5.6 -14340.6156864314
147 OT CG 0.13E-08 13.2 0.00001562 -14340.6156864314 3.64E-12
148 OT LS 0.10E-08 5.6 -14340.6156864314
149 OT CG 0.10E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12
150 OT LS 0.52E-09 5.6 -14340.6156864314
151 OT CG 0.52E-09 13.0 0.00001562 -14340.6156864314 1.82E-12
152 OT LS 0.27E-09 5.6 -14340.6156864314
153 OT CG 0.27E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
154 OT LS 0.11E-08 5.7 -14340.6156864314
155 OT CG 0.11E-08 13.2 0.00001562 -14340.6156864314 0.00E+00
156 OT LS 0.73E-09 5.7 -14340.6156864314
157 OT CG 0.73E-09 13.1 0.00001562 -14340.6156864314 1.82E-12
158 OT LS 0.34E-09 5.6 -14340.6156864314
159 OT CG 0.34E-09 13.1 0.00001562 -14340.6156864314 -3.64E-12
160 OT LS 0.68E-09 5.6 -14340.6156864314
161 OT CG 0.68E-09 13.0 0.00001562 -14340.6156864314 1.82E-12
162 OT LS 0.45E-09 5.6 -14340.6156864314
163 OT CG 0.45E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
164 OT LS 0.90E-09 5.6 -14340.6156864314
165 OT CG 0.90E-09 13.2 0.00001562 -14340.6156864314 1.82E-12
166 OT LS 0.52E-09 5.7 -14340.6156864314
167 OT CG 0.52E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12
168 OT LS 0.10E-08 5.6 -14340.6156864314
169 OT CG 0.10E-08 13.0 0.00001562 -14340.6156864314 0.00E+00
170 OT LS 0.52E-09 5.6 -14340.6156864314
171 OT CG 0.52E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
172 OT LS 0.10E-08 5.6 -14340.6156864314
173 OT CG 0.10E-08 13.2 0.00001562 -14340.6156864314 0.00E+00
174 OT LS 0.43E-09 5.7 -14340.6156864314
175 OT CG 0.43E-09 13.3 0.00001562 -14340.6156864314 0.00E+00
176 OT LS 0.85E-09 5.6 -14340.6156864314
177 OT CG 0.85E-09 16.5 0.00001562 -14340.6156864314 0.00E+00
178 OT LS 0.47E-09 5.6 -14340.6156864314
179 OT CG 0.47E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
180 OT LS 0.94E-09 5.6 -14340.6156864314
181 OT CG 0.94E-09 14.3 0.00001562 -14340.6156864314 0.00E+00
182 OT LS 0.43E-09 5.6 -14340.6156864314
183 OT CG 0.43E-09 13.1 0.00001562 -14340.6156864314 3.64E-12
184 OT LS 0.17E-08 5.6 -14340.6156864314
185 OT CG 0.17E-08 13.2 0.00001562 -14340.6156864314 0.00E+00
186 OT LS 0.11E-08 5.6 -14340.6156864314
187 OT CG 0.11E-08 13.1 0.00001562 -14340.6156864314 -1.82E-12
188 OT LS 0.82E-09 5.6 -14340.6156864314
189 OT CG 0.82E-09 14.9 0.00001562 -14340.6156864314 -1.82E-12
190 OT LS 0.33E-09 5.6 -14340.6156864314
191 OT CG 0.33E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
192 OT LS 0.65E-09 5.6 -14340.6156864314
193 OT CG 0.65E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
194 OT LS 0.27E-09 5.6 -14340.6156864314
195 OT CG 0.27E-09 13.3 0.00001562 -14340.6156864314 1.82E-12
196 OT LS 0.55E-09 5.6 -14340.6156864314
197 OT CG 0.55E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
198 OT LS 0.29E-09 5.6 -14340.6156864314
199 OT CG 0.29E-09 13.1 0.00001562 -14340.6156864314 0.00E+00
200 OT LS 0.12E-08 7.1 -14340.6156864314
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995124117 0.0004875883
Core density on regular grids: 3583.9999685899 -0.0000314101
Total charge density on r-space grids: 0.0004561782
Total charge density g-space grids: 0.0004561782
Overlap energy of the core charge distribution: 0.00003151314034
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.22895630291714
Hartree energy: 2736.93770949204600
Exchange-correlation energy: -2446.19732710583139
Dispersion energy: -3.53328242758307
DFT+U energy: 20.41267527867899
Total energy: -14340.61568643141436
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000142537
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.378397 5.378397 0.243205 -0.000000
2 Cu 1 5.384569 5.384569 0.230861 -0.000000
3 Cu 1 5.382950 5.382950 0.234100 -0.000000
4 Cu 1 5.385005 5.385005 0.229991 -0.000000
5 O 2 3.231639 3.231639 -0.463277 0.000000
6 O 2 3.234043 3.234043 -0.468087 0.000000
7 Cu 1 5.382898 5.382898 0.234204 -0.000000
8 Cu 1 5.385039 5.385039 0.229921 -0.000000
9 Cu 1 5.383553 5.383553 0.232893 -0.000000
10 Cu 1 5.378988 5.378988 0.242023 -0.000000
11 O 2 3.233573 3.233572 -0.467145 0.000000
12 O 2 3.234189 3.234189 -0.468379 0.000000
13 Cu 1 5.382172 5.382172 0.235656 -0.000000
14 Cu 1 5.388675 5.388675 0.222650 -0.000000
15 Cu 1 5.382959 5.382959 0.234082 -0.000000
16 Cu 1 5.382040 5.382040 0.235920 -0.000000
17 O 2 3.233940 3.233940 -0.467879 0.000000
18 O 2 3.233563 3.233563 -0.467126 0.000000
19 Cu 1 5.380428 5.380428 0.239144 -0.000000
20 Cu 1 5.389210 5.389210 0.221581 -0.000000
21 Cu 1 5.380331 5.380331 0.239338 -0.000000
22 Cu 1 5.382891 5.382891 0.234217 -0.000000
23 O 2 3.232567 3.232567 -0.465134 0.000000
24 O 2 3.233093 3.233093 -0.466185 0.000000
25 Cu 1 5.384763 5.384763 0.230474 -0.000000
26 Cu 1 5.386912 5.386912 0.226176 -0.000000
27 Cu 1 5.382270 5.382270 0.235460 -0.000000
28 Cu 1 5.381989 5.381989 0.236022 0.000000
29 O 2 3.233234 3.233234 -0.466467 0.000000
30 O 2 3.232644 3.232644 -0.465288 0.000000
31 Cu 1 5.387099 5.387100 0.225801 -0.000000
32 Cu 1 5.383672 5.383672 0.232655 -0.000000
33 Cu 1 5.381821 5.381821 0.236358 -0.000000
34 Cu 1 5.382666 5.382666 0.234669 -0.000000
35 O 2 3.233111 3.233111 -0.466223 0.000000
36 O 2 3.233104 3.233104 -0.466207 0.000000
37 Cu 1 5.386941 5.386941 0.226118 -0.000000
38 Cu 1 5.386259 5.386259 0.227483 -0.000000
39 Cu 1 5.377023 5.377024 0.245953 -0.000000
40 Cu 1 5.384613 5.384613 0.230774 -0.000000
41 O 2 3.232541 3.232541 -0.465082 0.000000
42 O 2 3.232929 3.232929 -0.465858 0.000000
43 Cu 1 5.386753 5.386753 0.226494 -0.000000
44 Cu 1 5.388548 5.388548 0.222905 -0.000000
45 Cu 1 5.380006 5.380006 0.239989 -0.000000
46 Cu 1 5.384196 5.384196 0.231609 -0.000000
47 O 2 3.232242 3.232241 -0.464483 0.000000
48 O 2 3.232735 3.232735 -0.465469 0.000000
49 Cu 1 5.388978 5.388978 0.222044 -0.000000
50 Cu 1 5.383927 5.383927 0.232147 -0.000000
51 Cu 1 5.380087 5.380087 0.239825 -0.000000
52 Cu 1 5.384010 5.384010 0.231980 -0.000000
53 O 2 3.231517 3.231517 -0.463034 0.000000
54 O 2 3.234530 3.234530 -0.469060 0.000000
55 Cu 1 5.386313 5.386313 0.227373 -0.000000
56 Cu 1 5.382267 5.382267 0.235466 -0.000000
57 Cu 1 5.380730 5.380730 0.238541 -0.000000
58 Cu 1 5.385315 5.385315 0.229371 -0.000000
59 O 2 3.232933 3.232933 -0.465866 0.000000
60 O 2 3.235154 3.235154 -0.470307 0.000000
61 Cu 1 5.384794 5.384794 0.230412 -0.000000
62 Cu 1 5.384625 5.384625 0.230750 -0.000000
63 Cu 1 5.380506 5.380506 0.238989 -0.000000
64 Cu 1 5.383698 5.383698 0.232605 -0.000000
65 O 2 3.234693 3.234693 -0.469385 0.000000
66 O 2 3.234778 3.234778 -0.469557 0.000000
67 Cu 1 5.388284 5.388284 0.223431 -0.000000
68 Cu 1 5.387644 5.387644 0.224712 -0.000000
69 Cu 1 5.375101 5.375101 0.249797 -0.000000
70 Cu 1 5.384215 5.384215 0.231569 -0.000000
71 O 2 3.232190 3.232190 -0.464380 0.000000
72 O 2 3.231841 3.231841 -0.463681 0.000000
73 Cu 1 5.382279 5.382279 0.235442 -0.000000
74 Cu 1 5.384494 5.384494 0.231012 -0.000000
75 Cu 1 5.383301 5.383301 0.233398 -0.000000
76 Cu 1 5.383430 5.383430 0.233141 -0.000000
77 O 2 3.232403 3.232403 -0.464807 0.000000
78 O 2 3.234024 3.234023 -0.468047 0.000000
79 Cu 1 5.380940 5.380940 0.238121 -0.000000
80 Cu 1 5.384827 5.384827 0.230346 -0.000000
81 Cu 1 5.384015 5.384015 0.231971 -0.000000
82 Cu 1 5.383023 5.383023 0.233955 -0.000000
83 O 2 3.233884 3.233884 -0.467769 0.000000
84 O 2 3.235712 3.235712 -0.471424 0.000000
85 Cu 1 5.381033 5.381033 0.237934 -0.000000
86 Cu 1 5.386203 5.386203 0.227594 0.000000
87 Cu 1 5.382095 5.382095 0.235811 -0.000000
88 Cu 1 5.381237 5.381237 0.237527 -0.000000
89 O 2 3.234488 3.234488 -0.468976 0.000000
90 O 2 3.233947 3.233947 -0.467893 0.000000
91 Cu 1 5.380586 5.380586 0.238828 -0.000000
92 Cu 1 5.385720 5.385720 0.228559 0.000000
93 Cu 1 5.381808 5.381808 0.236385 -0.000000
94 Cu 1 5.382628 5.382628 0.234743 -0.000000
95 O 2 3.233614 3.233614 -0.467228 0.000000
96 O 2 3.232380 3.232380 -0.464759 0.000000
97 Cu 1 5.380439 5.380439 0.239123 -0.000000
98 Cu 1 5.385435 5.385434 0.229131 0.000000
99 Cu 1 5.384536 5.384536 0.230928 -0.000000
100 Cu 1 5.383149 5.383149 0.233702 -0.000000
101 O 2 3.233156 3.233156 -0.466312 0.000000
102 O 2 3.232927 3.232927 -0.465854 0.000000
103 Cu 1 5.385610 5.385610 0.228781 -0.000000
104 Cu 1 5.384933 5.384933 0.230135 -0.000000
105 Cu 1 5.381744 5.381744 0.236512 -0.000000
106 Cu 1 5.383034 5.383034 0.233933 -0.000000
107 O 2 3.234050 3.234050 -0.468100 0.000000
108 O 2 3.233593 3.233593 -0.467185 0.000000
109 Cu 1 5.383495 5.383495 0.233010 -0.000000
110 Cu 1 5.383478 5.383478 0.233044 0.000000
111 Cu 1 5.382863 5.382863 0.234274 -0.000000
112 Cu 1 5.382447 5.382447 0.235106 -0.000000
113 O 2 3.234277 3.234277 -0.468554 0.000000
114 O 2 3.233455 3.233455 -0.466911 0.000000
115 Cu 1 5.382613 5.382613 0.234775 -0.000000
116 Cu 1 5.385494 5.385494 0.229012 0.000000
117 Cu 1 5.381531 5.381531 0.236939 -0.000000
118 Cu 1 5.383407 5.383407 0.233185 -0.000000
119 O 2 3.234125 3.234125 -0.468249 0.000000
120 O 2 3.233295 3.233295 -0.466589 0.000000
121 Cu 1 5.383688 5.383688 0.232624 -0.000000
122 Cu 1 5.382212 5.382212 0.235577 0.000000
123 Cu 1 5.382206 5.382206 0.235588 -0.000000
124 Cu 1 5.383763 5.383763 0.232475 0.000000
125 O 2 3.234052 3.234052 -0.468104 -0.000000
126 O 2 3.232442 3.232441 -0.464883 0.000000
127 Cu 1 5.383397 5.383397 0.233207 0.000000
128 Cu 1 5.382581 5.382581 0.234837 -0.000000
129 Cu 1 5.383649 5.383649 0.232702 -0.000000
130 Cu 1 5.384193 5.384193 0.231613 -0.000000
131 O 2 3.233710 3.233710 -0.467420 0.000000
132 O 2 3.234229 3.234229 -0.468459 0.000000
133 Cu 1 5.383518 5.383518 0.232965 0.000000
134 Cu 1 5.382669 5.382669 0.234661 -0.000000
135 Cu 1 5.384260 5.384260 0.231479 -0.000000
136 Cu 1 5.381621 5.381621 0.236759 -0.000000
137 O 2 3.235042 3.235042 -0.470083 0.000000
138 O 2 3.234202 3.234202 -0.468404 0.000000
139 Cu 1 5.383540 5.383540 0.232919 0.000000
140 Cu 1 5.384498 5.384498 0.231005 0.000000
141 Cu 1 5.381248 5.381248 0.237504 -0.000000
142 Cu 1 5.384784 5.384784 0.230432 0.000000
143 O 2 3.234827 3.234827 -0.469654 0.000000
144 O 2 3.232872 3.232872 -0.465745 0.000000
145 Cu 1 5.384122 5.384122 0.231756 -0.000000
146 Cu 1 5.383223 5.383223 0.233554 0.000000
147 Cu 1 5.382556 5.382556 0.234887 -0.000000
148 Cu 1 5.385404 5.385404 0.229193 0.000000
149 O 2 3.233410 3.233410 -0.466820 0.000000
150 O 2 3.232551 3.232551 -0.465101 0.000000
151 Cu 1 5.382994 5.382994 0.234012 0.000000
152 Cu 1 5.378704 5.378704 0.242592 -0.000000
153 Cu 1 5.385471 5.385471 0.229059 -0.000000
154 Cu 1 5.387520 5.387520 0.224960 -0.000000
155 O 2 3.235168 3.235168 -0.470336 0.000000
156 O 2 3.232760 3.232760 -0.465519 0.000000
157 Cu 1 5.384136 5.384136 0.231728 0.000000
158 Cu 1 5.383325 5.383325 0.233349 -0.000000
159 Cu 1 5.380889 5.380889 0.238222 -0.000000
160 Cu 1 5.383104 5.383104 0.233792 -0.000000
161 O 2 3.234572 3.234572 -0.469144 -0.000000
162 O 2 3.234362 3.234362 -0.468724 0.000000
163 Cu 1 5.384648 5.384648 0.230704 -0.000000
164 Cu 1 5.384563 5.384563 0.230874 0.000000
165 Cu 1 5.379288 5.379288 0.241423 -0.000000
166 Cu 1 5.383681 5.383681 0.232637 0.000000
167 O 2 3.234610 3.234610 -0.469220 0.000000
168 O 2 3.232610 3.232610 -0.465221 0.000000
169 Cu 1 5.383047 5.383047 0.233907 -0.000000
170 Cu 1 5.386152 5.386152 0.227696 -0.000000
171 Cu 1 5.379212 5.379212 0.241576 -0.000000
172 Cu 1 5.383213 5.383213 0.233574 -0.000000
173 O 2 3.233737 3.233737 -0.467473 0.000000
174 O 2 3.233057 3.233057 -0.466113 0.000000
175 Cu 1 5.381514 5.381514 0.236971 -0.000000
176 Cu 1 5.385908 5.385908 0.228183 -0.000000
177 Cu 1 5.386261 5.386261 0.227477 -0.000000
178 Cu 1 5.386611 5.386611 0.226778 -0.000000
179 O 2 3.234887 3.234887 -0.469774 0.000000
180 O 2 3.232664 3.232664 -0.465329 0.000000
181 Cu 1 5.385104 5.385104 0.229791 -0.000000
182 Cu 1 5.385204 5.385204 0.229592 -0.000000
183 Cu 1 5.384900 5.384900 0.230199 -0.000000
184 Cu 1 5.383503 5.383503 0.232993 -0.000000
185 O 2 3.234197 3.234197 -0.468394 0.000000
186 O 2 3.234256 3.234256 -0.468512 0.000000
187 Cu 1 5.383160 5.383160 0.233680 -0.000000
188 Cu 1 5.386109 5.386109 0.227782 0.000000
189 Cu 1 5.378342 5.378342 0.243316 -0.000000
190 Cu 1 5.383974 5.383974 0.232052 -0.000000
191 O 2 3.235156 3.235156 -0.470311 0.000000
192 O 2 3.232790 3.232790 -0.465580 0.000000
193 Cu 1 5.386425 5.386425 0.227149 -0.000000
194 Cu 1 5.385903 5.385903 0.228194 -0.000000
195 Cu 1 5.384482 5.384482 0.231037 -0.000000
196 Cu 1 5.383312 5.383312 0.233377 -0.000000
197 O 2 3.230817 3.230817 -0.461634 0.000000
198 O 2 3.232331 3.232331 -0.464661 0.000000
199 Cu 1 5.381237 5.381237 0.237527 -0.000000
200 Cu 1 5.388561 5.388561 0.222878 -0.000000
201 Cu 1 5.382567 5.382567 0.234865 -0.000000
202 Cu 1 5.382441 5.382441 0.235117 -0.000000
203 O 2 3.231079 3.231079 -0.462159 0.000000
204 O 2 3.233019 3.233019 -0.466039 0.000000
205 Cu 1 5.385677 5.385677 0.228646 -0.000000
206 Cu 1 5.385733 5.385733 0.228533 -0.000000
207 Cu 1 5.384815 5.384815 0.230369 -0.000000
208 Cu 1 5.383360 5.383360 0.233280 -0.000000
209 O 2 3.231259 3.231259 -0.462519 0.000000
210 O 2 3.232235 3.232235 -0.464470 0.000000
211 Cu 1 5.383753 5.383753 0.232494 -0.000000
212 Cu 1 5.385002 5.385002 0.229996 0.000000
213 Cu 1 5.381246 5.381246 0.237508 -0.000000
214 Cu 1 5.382793 5.382793 0.234413 -0.000000
215 O 2 3.231880 3.231879 -0.463759 0.000000
216 O 2 3.231698 3.231698 -0.463396 0.000000
217 Cu 1 5.382248 5.382248 0.235504 0.000000
218 Cu 1 5.384631 5.384631 0.230737 -0.000000
219 Cu 1 5.383022 5.383022 0.233956 -0.000000
220 Cu 1 5.384099 5.384099 0.231802 -0.000000
221 O 2 3.231888 3.231888 -0.463777 0.000000
222 O 2 3.235031 3.235031 -0.470062 0.000000
223 Cu 1 5.383927 5.383927 0.232146 -0.000000
224 Cu 1 5.382837 5.382837 0.234326 -0.000000
225 Cu 1 5.383179 5.383179 0.233642 -0.000000
226 Cu 1 5.381989 5.381989 0.236021 -0.000000
227 O 2 3.233314 3.233314 -0.466629 0.000000
228 O 2 3.234630 3.234630 -0.469261 0.000000
229 Cu 1 5.380995 5.380995 0.238011 -0.000000
230 Cu 1 5.385386 5.385386 0.229227 0.000000
231 Cu 1 5.379250 5.379250 0.241501 -0.000000
232 Cu 1 5.384401 5.384401 0.231197 0.000000
233 O 2 3.233069 3.233069 -0.466139 0.000000
234 O 2 3.234442 3.234442 -0.468884 0.000000
235 Cu 1 5.378447 5.378447 0.243107 0.000000
236 Cu 1 5.383338 5.383338 0.233323 0.000000
237 Cu 1 5.382277 5.382277 0.235445 -0.000000
238 Cu 1 5.383966 5.383966 0.232067 0.000000
239 O 2 3.232593 3.232593 -0.465185 0.000000
240 O 2 3.233780 3.233780 -0.467561 0.000000
241 Cu 1 5.381271 5.381271 0.237458 0.000000
242 Cu 1 5.382816 5.382816 0.234369 -0.000000
243 Cu 1 5.383153 5.383153 0.233693 -0.000000
244 Cu 1 5.385089 5.385089 0.229821 -0.000000
245 O 2 3.231527 3.231527 -0.463053 0.000000
246 O 2 3.234298 3.234298 -0.468596 0.000000
247 Cu 1 5.381798 5.381798 0.236404 0.000000
248 Cu 1 5.382609 5.382609 0.234782 -0.000000
249 Cu 1 5.381841 5.381841 0.236319 -0.000000
250 Cu 1 5.384832 5.384832 0.230335 -0.000000
251 O 2 3.233426 3.233426 -0.466852 0.000000
252 O 2 3.233368 3.233368 -0.466736 0.000000
253 Cu 1 5.385168 5.385168 0.229664 -0.000000
254 Cu 1 5.383375 5.383375 0.233250 -0.000000
255 Cu 1 5.378481 5.378481 0.243039 -0.000000
256 Cu 1 5.382550 5.382550 0.234899 0.000000
257 O 2 3.233234 3.233234 -0.466467 0.000000
258 O 2 3.234182 3.234182 -0.468363 0.000000
259 Cu 1 5.384353 5.384353 0.231294 -0.000000
260 Cu 1 5.384542 5.384542 0.230916 0.000000
261 Cu 1 5.379848 5.379848 0.240303 -0.000000
262 Cu 1 5.382377 5.382377 0.235246 -0.000000
263 O 2 3.233616 3.233616 -0.467232 0.000000
264 O 2 3.233938 3.233938 -0.467876 0.000000
265 Cu 1 5.383262 5.383262 0.233476 -0.000000
266 Cu 1 5.390569 5.390569 0.218863 0.000000
267 Cu 1 5.384586 5.384586 0.230828 -0.000000
268 Cu 1 5.377074 5.377074 0.245852 0.000000
269 O 2 3.231488 3.231488 -0.462976 0.000000
270 O 2 3.231490 3.231489 -0.462979 0.000000
271 Cu 1 5.384329 5.384329 0.231341 -0.000000
272 Cu 1 5.391262 5.391262 0.217475 -0.000000
273 Cu 1 5.385668 5.385668 0.228664 -0.000000
274 Cu 1 5.383140 5.383140 0.233719 -0.000000
275 O 2 3.231872 3.231872 -0.463744 0.000000
276 O 2 3.231306 3.231306 -0.462612 0.000000
277 Cu 1 5.386456 5.386456 0.227088 -0.000000
278 Cu 1 5.384331 5.384331 0.231339 0.000000
279 Cu 1 5.384583 5.384583 0.230834 -0.000000
280 Cu 1 5.380430 5.380430 0.239139 -0.000000
281 O 2 3.231880 3.231880 -0.463760 0.000000
282 O 2 3.231776 3.231776 -0.463552 0.000000
283 Cu 1 5.383527 5.383527 0.232946 -0.000000
284 Cu 1 5.389285 5.389285 0.221431 0.000000
285 Cu 1 5.384720 5.384720 0.230560 -0.000000
286 Cu 1 5.379868 5.379868 0.240263 -0.000000
287 O 2 3.232788 3.232788 -0.465575 0.000000
288 O 2 3.232452 3.232452 -0.464905 0.000000
289 Cu 1 5.380998 5.380998 0.238003 -0.000000
290 Cu 1 5.382629 5.382629 0.234741 -0.000000
291 Cu 1 5.387647 5.387647 0.224706 -0.000000
292 Cu 1 5.383957 5.383957 0.232086 -0.000000
293 O 2 3.231571 3.231571 -0.463143 0.000000
294 O 2 3.233231 3.233231 -0.466463 0.000000
295 Cu 1 5.382904 5.382904 0.234191 -0.000000
296 Cu 1 5.384461 5.384461 0.231078 -0.000000
297 Cu 1 5.384719 5.384719 0.230561 -0.000000
298 Cu 1 5.383781 5.383781 0.232438 -0.000000
299 O 2 3.232995 3.232995 -0.465991 0.000000
300 O 2 3.234719 3.234719 -0.469439 -0.000000
301 Cu 1 5.383140 5.383140 0.233719 -0.000000
302 Cu 1 5.384530 5.384530 0.230940 -0.000000
303 Cu 1 5.381968 5.381968 0.236064 -0.000000
304 Cu 1 5.381432 5.381432 0.237135 -0.000000
305 O 2 3.232533 3.232533 -0.465066 0.000000
306 O 2 3.234089 3.234089 -0.468178 0.000000
307 Cu 1 5.381123 5.381123 0.237754 -0.000000
308 Cu 1 5.386048 5.386048 0.227905 -0.000000
309 Cu 1 5.386105 5.386106 0.227789 -0.000000
310 Cu 1 5.382775 5.382775 0.234450 -0.000000
311 O 2 3.232671 3.232671 -0.465342 0.000000
312 O 2 3.234338 3.234338 -0.468676 -0.000000
313 Cu 1 5.385201 5.385201 0.229597 -0.000000
314 Cu 1 5.383527 5.383527 0.232946 -0.000000
315 Cu 1 5.383073 5.383073 0.233853 -0.000000
316 Cu 1 5.385753 5.385753 0.228495 -0.000000
317 O 2 3.234306 3.234306 -0.468611 0.000000
318 O 2 3.233568 3.233568 -0.467135 0.000000
319 Cu 1 5.385047 5.385047 0.229907 -0.000000
320 Cu 1 5.383416 5.383416 0.233168 -0.000000
321 Cu 1 5.379309 5.379309 0.241383 -0.000000
322 Cu 1 5.381365 5.381365 0.237270 -0.000000
323 O 2 3.233787 3.233787 -0.467573 0.000000
324 O 2 3.233794 3.233794 -0.467589 0.000000
325 Cu 1 5.384542 5.384542 0.230916 -0.000000
326 Cu 1 5.384944 5.384944 0.230112 -0.000000
327 Cu 1 5.379320 5.379320 0.241360 -0.000000
328 Cu 1 5.383262 5.383262 0.233476 -0.000000
329 O 2 3.234543 3.234543 -0.469085 0.000000
330 O 2 3.232793 3.232793 -0.465586 0.000000
331 Cu 1 5.384828 5.384828 0.230344 -0.000000
332 Cu 1 5.385622 5.385622 0.228756 -0.000000
333 Cu 1 5.383092 5.383092 0.233816 -0.000000
334 Cu 1 5.381998 5.381998 0.236003 -0.000000
335 O 2 3.232786 3.232786 -0.465572 0.000000
336 O 2 3.232970 3.232970 -0.465940 0.000000
337 Cu 1 5.384805 5.384805 0.230391 -0.000000
338 Cu 1 5.382576 5.382576 0.234849 0.000000
339 Cu 1 5.379856 5.379856 0.240288 -0.000000
340 Cu 1 5.382585 5.382585 0.234830 -0.000000
341 O 2 3.233336 3.233336 -0.466672 0.000000
342 O 2 3.233098 3.233098 -0.466196 0.000000
343 Cu 1 5.383547 5.383547 0.232906 -0.000000
344 Cu 1 5.383040 5.383040 0.233921 0.000000
345 Cu 1 5.382799 5.382799 0.234401 0.000000
346 Cu 1 5.380802 5.380802 0.238397 -0.000000
347 O 2 3.233954 3.233954 -0.467907 0.000000
348 O 2 3.233135 3.233135 -0.466271 0.000000
349 Cu 1 5.382325 5.382325 0.235349 -0.000000
350 Cu 1 5.381512 5.381512 0.236977 0.000000
351 Cu 1 5.379908 5.379908 0.240184 -0.000000
352 Cu 1 5.382273 5.382273 0.235453 -0.000000
353 O 2 3.234841 3.234841 -0.469681 0.000000
354 O 2 3.232846 3.232846 -0.465692 0.000000
355 Cu 1 5.384979 5.384979 0.230043 -0.000000
356 Cu 1 5.384464 5.384464 0.231071 -0.000000
357 Cu 1 5.378513 5.378513 0.242974 -0.000000
358 Cu 1 5.384481 5.384481 0.231038 -0.000000
359 O 2 3.233772 3.233772 -0.467544 0.000000
360 O 2 3.234194 3.234194 -0.468388 0.000000
361 Cu 1 5.381101 5.381101 0.237797 -0.000000
362 Cu 1 5.385819 5.385819 0.228362 0.000000
363 Cu 1 5.384638 5.384638 0.230723 -0.000000
364 Cu 1 5.379665 5.379665 0.240669 -0.000000
365 O 2 3.233205 3.233205 -0.466410 0.000000
366 O 2 3.232287 3.232287 -0.464575 0.000000
367 Cu 1 5.380811 5.380811 0.238377 -0.000000
368 Cu 1 5.384976 5.384975 0.230049 0.000000
369 Cu 1 5.384049 5.384049 0.231902 0.000000
370 Cu 1 5.378121 5.378121 0.243759 -0.000000
371 O 2 3.234143 3.234143 -0.468287 0.000000
372 O 2 3.233103 3.233103 -0.466205 0.000000
373 Cu 1 5.378704 5.378704 0.242591 -0.000000
374 Cu 1 5.384514 5.384514 0.230972 0.000000
375 Cu 1 5.383655 5.383655 0.232689 -0.000000
376 Cu 1 5.380347 5.380348 0.239305 -0.000000
377 O 2 3.233423 3.233423 -0.466847 0.000000
378 O 2 3.232444 3.232444 -0.464888 0.000000
379 Cu 1 5.381759 5.381759 0.236483 -0.000000
380 Cu 1 5.383362 5.383361 0.233277 0.000000
381 Cu 1 5.382620 5.382620 0.234760 -0.000000
382 Cu 1 5.379074 5.379074 0.241851 -0.000000
383 O 2 3.233918 3.233918 -0.467837 0.000000
384 O 2 3.231309 3.231309 -0.462618 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 0.000 -0.375
2 Cu 1 11.000 5.689 5.689 -0.000 -0.379
3 Cu 1 11.000 5.689 5.689 -0.000 -0.378
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.623 2.623 0.000 0.755
6 O 2 6.000 2.623 2.623 0.000 0.754
7 Cu 1 11.000 5.689 5.689 -0.000 -0.378
8 Cu 1 11.000 5.689 5.689 -0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.688 5.688 0.000 -0.375
11 O 2 6.000 2.623 2.623 0.000 0.754
12 O 2 6.000 2.623 2.623 0.000 0.754
13 Cu 1 11.000 5.689 5.689 0.000 -0.377
14 Cu 1 11.000 5.689 5.689 -0.000 -0.378
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.623 2.623 0.000 0.754
18 O 2 6.000 2.623 2.623 0.000 0.754
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.690 5.690 -0.000 -0.381
21 Cu 1 11.000 5.688 5.688 0.000 -0.376
22 Cu 1 11.000 5.689 5.689 0.000 -0.377
23 O 2 6.000 2.623 2.623 0.000 0.754
24 O 2 6.000 2.623 2.623 0.000 0.754
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.378
28 Cu 1 11.000 5.687 5.687 0.000 -0.374
29 O 2 6.000 2.623 2.623 -0.000 0.753
30 O 2 6.000 2.623 2.623 0.000 0.755
31 Cu 1 11.000 5.689 5.689 -0.000 -0.377
32 Cu 1 11.000 5.689 5.689 -0.000 -0.378
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.688 5.688 -0.000 -0.376
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 0.000 0.754
37 Cu 1 11.000 5.688 5.688 0.000 -0.377
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.688 5.688 0.000 -0.375
40 Cu 1 11.000 5.689 5.689 -0.000 -0.378
41 O 2 6.000 2.623 2.623 0.000 0.755
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.379
44 Cu 1 11.000 5.689 5.689 -0.000 -0.379
45 Cu 1 11.000 5.689 5.689 -0.000 -0.377
46 Cu 1 11.000 5.689 5.689 -0.000 -0.379
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.754
49 Cu 1 11.000 5.690 5.690 -0.000 -0.380
50 Cu 1 11.000 5.688 5.688 -0.000 -0.377
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.377
53 O 2 6.000 2.623 2.623 0.000 0.755
54 O 2 6.000 2.623 2.623 -0.000 0.753
55 Cu 1 11.000 5.690 5.690 -0.000 -0.379
56 Cu 1 11.000 5.689 5.689 -0.000 -0.377
57 Cu 1 11.000 5.689 5.689 -0.000 -0.377
58 Cu 1 11.000 5.690 5.690 -0.000 -0.379
59 O 2 6.000 2.623 2.623 -0.000 0.754
60 O 2 6.000 2.623 2.623 -0.000 0.753
61 Cu 1 11.000 5.690 5.690 -0.000 -0.379
62 Cu 1 11.000 5.689 5.689 -0.000 -0.378
63 Cu 1 11.000 5.689 5.689 -0.000 -0.378
64 Cu 1 11.000 5.689 5.689 -0.000 -0.379
65 O 2 6.000 2.623 2.623 -0.000 0.753
66 O 2 6.000 2.623 2.623 -0.000 0.754
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.688 5.688 -0.000 -0.377
69 Cu 1 11.000 5.687 5.687 0.000 -0.374
70 Cu 1 11.000 5.689 5.689 -0.000 -0.378
71 O 2 6.000 2.623 2.623 -0.000 0.754
72 O 2 6.000 2.622 2.622 0.000 0.755
73 Cu 1 11.000 5.689 5.689 0.000 -0.377
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.623 2.623 0.000 0.754
78 O 2 6.000 2.623 2.623 0.000 0.754
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.379
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.623 2.623 0.000 0.754
84 O 2 6.000 2.623 2.623 -0.000 0.753
85 Cu 1 11.000 5.688 5.688 0.000 -0.377
86 Cu 1 11.000 5.687 5.687 0.000 -0.375
87 Cu 1 11.000 5.689 5.689 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.378
89 O 2 6.000 2.623 2.623 0.000 0.753
90 O 2 6.000 2.623 2.623 0.000 0.754
91 Cu 1 11.000 5.688 5.688 -0.000 -0.377
92 Cu 1 11.000 5.687 5.687 0.000 -0.373
93 Cu 1 11.000 5.688 5.688 -0.000 -0.376
94 Cu 1 11.000 5.688 5.688 0.000 -0.376
95 O 2 6.000 2.623 2.623 0.000 0.754
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.688 5.688 0.000 -0.376
98 Cu 1 11.000 5.687 5.687 0.000 -0.373
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.688 5.688 -0.000 -0.377
101 O 2 6.000 2.623 2.623 0.000 0.755
102 O 2 6.000 2.623 2.623 0.000 0.754
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.689 5.689 0.000 -0.377
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.688 5.688 -0.000 -0.377
113 O 2 6.000 2.623 2.623 0.000 0.754
114 O 2 6.000 2.623 2.623 -0.000 0.755
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.688 5.688 -0.000 -0.376
117 Cu 1 11.000 5.688 5.688 0.000 -0.376
118 Cu 1 11.000 5.689 5.689 -0.000 -0.378
119 O 2 6.000 2.623 2.623 0.000 0.754
120 O 2 6.000 2.623 2.623 0.000 0.754
121 Cu 1 11.000 5.689 5.689 0.000 -0.377
122 Cu 1 11.000 5.688 5.688 0.000 -0.377
123 Cu 1 11.000 5.688 5.688 0.000 -0.377
124 Cu 1 11.000 5.685 5.685 0.000 -0.370
125 O 2 6.000 2.623 2.623 -0.000 0.754
126 O 2 6.000 2.623 2.623 0.000 0.755
127 Cu 1 11.000 5.688 5.688 -0.000 -0.376
128 Cu 1 11.000 5.689 5.689 -0.000 -0.379
129 Cu 1 11.000 5.689 5.689 -0.000 -0.377
130 Cu 1 11.000 5.688 5.688 -0.000 -0.377
131 O 2 6.000 2.623 2.623 0.000 0.754
132 O 2 6.000 2.623 2.623 -0.000 0.754
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 0.000 -0.378
135 Cu 1 11.000 5.688 5.688 0.000 -0.377
136 Cu 1 11.000 5.688 5.688 0.000 -0.377
137 O 2 6.000 2.623 2.623 -0.000 0.753
138 O 2 6.000 2.623 2.623 0.000 0.755
139 Cu 1 11.000 5.688 5.688 0.000 -0.377
140 Cu 1 11.000 5.688 5.688 0.000 -0.376
141 Cu 1 11.000 5.687 5.687 0.000 -0.375
142 Cu 1 11.000 5.688 5.688 -0.000 -0.376
143 O 2 6.000 2.623 2.623 0.000 0.753
144 O 2 6.000 2.623 2.623 0.000 0.755
145 Cu 1 11.000 5.689 5.689 0.000 -0.378
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.373
149 O 2 6.000 2.623 2.623 0.000 0.754
150 O 2 6.000 2.623 2.623 0.000 0.755
151 Cu 1 11.000 5.688 5.688 0.000 -0.376
152 Cu 1 11.000 5.687 5.687 0.000 -0.375
153 Cu 1 11.000 5.689 5.689 0.000 -0.378
154 Cu 1 11.000 5.689 5.689 -0.000 -0.378
155 O 2 6.000 2.624 2.624 -0.000 0.753
156 O 2 6.000 2.623 2.623 0.000 0.754
157 Cu 1 11.000 5.688 5.688 -0.000 -0.375
158 Cu 1 11.000 5.689 5.689 -0.000 -0.378
159 Cu 1 11.000 5.688 5.688 0.000 -0.375
160 Cu 1 11.000 5.690 5.690 -0.000 -0.379
161 O 2 6.000 2.623 2.623 -0.000 0.754
162 O 2 6.000 2.623 2.623 0.000 0.753
163 Cu 1 11.000 5.688 5.688 0.000 -0.377
164 Cu 1 11.000 5.688 5.688 -0.000 -0.377
165 Cu 1 11.000 5.687 5.687 0.000 -0.373
166 Cu 1 11.000 5.688 5.688 -0.000 -0.375
167 O 2 6.000 2.623 2.623 0.000 0.753
168 O 2 6.000 2.623 2.623 0.000 0.754
169 Cu 1 11.000 5.689 5.689 0.000 -0.377
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.623 2.623 0.000 0.754
174 O 2 6.000 2.623 2.623 0.000 0.754
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.690 5.690 -0.000 -0.380
177 Cu 1 11.000 5.690 5.690 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.379
179 O 2 6.000 2.623 2.623 -0.000 0.754
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.379
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.690 5.690 -0.000 -0.379
185 O 2 6.000 2.623 2.623 -0.000 0.754
186 O 2 6.000 2.623 2.623 -0.000 0.754
187 Cu 1 11.000 5.689 5.689 -0.000 -0.378
188 Cu 1 11.000 5.687 5.687 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.374
190 Cu 1 11.000 5.689 5.689 -0.000 -0.379
191 O 2 6.000 2.623 2.623 -0.000 0.754
192 O 2 6.000 2.623 2.623 0.000 0.754
193 Cu 1 11.000 5.689 5.689 0.000 -0.378
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.689 5.689 -0.000 -0.378
196 Cu 1 11.000 5.689 5.689 -0.000 -0.379
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.690 5.690 -0.000 -0.379
201 Cu 1 11.000 5.689 5.689 -0.000 -0.377
202 Cu 1 11.000 5.689 5.689 0.000 -0.377
203 O 2 6.000 2.622 2.622 0.000 0.755
204 O 2 6.000 2.623 2.623 0.000 0.754
205 Cu 1 11.000 5.690 5.690 -0.000 -0.380
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.378
208 Cu 1 11.000 5.689 5.689 -0.000 -0.379
209 O 2 6.000 2.623 2.623 0.000 0.755
210 O 2 6.000 2.623 2.623 0.000 0.754
211 Cu 1 11.000 5.689 5.689 -0.000 -0.379
212 Cu 1 11.000 5.686 5.686 0.000 -0.371
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.376
215 O 2 6.000 2.623 2.623 0.000 0.754
216 O 2 6.000 2.623 2.623 0.000 0.755
217 Cu 1 11.000 5.689 5.689 0.000 -0.377
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.689 5.689 -0.000 -0.378
220 Cu 1 11.000 5.689 5.689 -0.000 -0.378
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.623 2.623 0.000 0.753
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.689 5.689 0.000 -0.377
227 O 2 6.000 2.623 2.623 0.000 0.754
228 O 2 6.000 2.623 2.623 0.000 0.753
229 Cu 1 11.000 5.689 5.689 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.687 5.687 0.000 -0.375
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.754
234 O 2 6.000 2.623 2.623 0.000 0.753
235 Cu 1 11.000 5.687 5.687 0.000 -0.375
236 Cu 1 11.000 5.688 5.688 0.000 -0.375
237 Cu 1 11.000 5.688 5.688 0.000 -0.376
238 Cu 1 11.000 5.688 5.688 0.000 -0.376
239 O 2 6.000 2.623 2.623 0.000 0.754
240 O 2 6.000 2.623 2.623 0.000 0.754
241 Cu 1 11.000 5.688 5.688 0.000 -0.377
242 Cu 1 11.000 5.690 5.690 -0.000 -0.380
243 Cu 1 11.000 5.689 5.689 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.755
246 O 2 6.000 2.623 2.623 0.000 0.753
247 Cu 1 11.000 5.689 5.689 -0.000 -0.377
248 Cu 1 11.000 5.689 5.689 -0.000 -0.379
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.690 5.690 -0.000 -0.379
251 O 2 6.000 2.623 2.623 0.000 0.754
252 O 2 6.000 2.623 2.623 0.000 0.754
253 Cu 1 11.000 5.689 5.689 -0.000 -0.378
254 Cu 1 11.000 5.689 5.689 -0.000 -0.379
255 Cu 1 11.000 5.687 5.687 0.000 -0.375
256 Cu 1 11.000 5.689 5.689 -0.000 -0.377
257 O 2 6.000 2.623 2.623 0.000 0.755
258 O 2 6.000 2.623 2.623 -0.000 0.754
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.378
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.376
263 O 2 6.000 2.623 2.623 -0.000 0.754
264 O 2 6.000 2.623 2.623 -0.000 0.754
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.689 5.689 0.000 -0.378
267 Cu 1 11.000 5.689 5.689 0.000 -0.378
268 Cu 1 11.000 5.686 5.686 0.000 -0.373
269 O 2 6.000 2.623 2.623 0.000 0.755
270 O 2 6.000 2.623 2.623 0.000 0.755
271 Cu 1 11.000 5.689 5.689 -0.000 -0.378
272 Cu 1 11.000 5.689 5.689 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.754
277 Cu 1 11.000 5.690 5.690 -0.000 -0.380
278 Cu 1 11.000 5.688 5.688 0.000 -0.376
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.623 2.623 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.687 5.687 -0.000 -0.374
285 Cu 1 11.000 5.689 5.689 -0.000 -0.379
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.623 2.623 0.000 0.755
288 O 2 6.000 2.623 2.623 -0.000 0.754
289 Cu 1 11.000 5.688 5.688 0.000 -0.376
290 Cu 1 11.000 5.688 5.688 0.000 -0.375
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.690 5.690 -0.000 -0.379
293 O 2 6.000 2.623 2.623 0.000 0.754
294 O 2 6.000 2.623 2.623 0.000 0.754
295 Cu 1 11.000 5.689 5.689 -0.000 -0.379
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.690 5.690 -0.000 -0.379
298 Cu 1 11.000 5.690 5.690 -0.000 -0.380
299 O 2 6.000 2.623 2.623 0.000 0.754
300 O 2 6.000 2.623 2.623 -0.000 0.754
301 Cu 1 11.000 5.690 5.690 -0.000 -0.380
302 Cu 1 11.000 5.688 5.688 -0.000 -0.375
303 Cu 1 11.000 5.689 5.689 -0.000 -0.378
304 Cu 1 11.000 5.688 5.688 -0.000 -0.377
305 O 2 6.000 2.623 2.623 0.000 0.754
306 O 2 6.000 2.623 2.623 -0.000 0.754
307 Cu 1 11.000 5.688 5.688 -0.000 -0.377
308 Cu 1 11.000 5.689 5.689 -0.000 -0.379
309 Cu 1 11.000 5.690 5.690 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.623 2.623 0.000 0.754
312 O 2 6.000 2.623 2.623 -0.000 0.754
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.689 5.689 -0.000 -0.379
315 Cu 1 11.000 5.689 5.689 -0.000 -0.379
316 Cu 1 11.000 5.690 5.690 -0.000 -0.380
317 O 2 6.000 2.623 2.623 -0.000 0.754
318 O 2 6.000 2.623 2.623 -0.000 0.754
319 Cu 1 11.000 5.689 5.689 -0.000 -0.377
320 Cu 1 11.000 5.689 5.689 -0.000 -0.379
321 Cu 1 11.000 5.687 5.687 0.000 -0.375
322 Cu 1 11.000 5.689 5.689 -0.000 -0.377
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.689 5.689 -0.000 -0.378
326 Cu 1 11.000 5.688 5.688 0.000 -0.377
327 Cu 1 11.000 5.687 5.687 -0.000 -0.374
328 Cu 1 11.000 5.688 5.688 -0.000 -0.377
329 O 2 6.000 2.623 2.623 -0.000 0.754
330 O 2 6.000 2.623 2.623 -0.000 0.755
331 Cu 1 11.000 5.688 5.688 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 0.000 -0.377
333 Cu 1 11.000 5.689 5.689 -0.000 -0.379
334 Cu 1 11.000 5.689 5.689 -0.000 -0.377
335 O 2 6.000 2.622 2.622 -0.000 0.755
336 O 2 6.000 2.623 2.623 -0.000 0.754
337 Cu 1 11.000 5.688 5.688 0.000 -0.376
338 Cu 1 11.000 5.689 5.689 0.000 -0.377
339 Cu 1 11.000 5.689 5.689 -0.000 -0.378
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.623 2.623 0.000 0.755
342 O 2 6.000 2.623 2.623 0.000 0.754
343 Cu 1 11.000 5.687 5.687 0.000 -0.375
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.689 5.689 -0.000 -0.377
346 Cu 1 11.000 5.687 5.687 0.000 -0.374
347 O 2 6.000 2.623 2.623 0.000 0.754
348 O 2 6.000 2.623 2.623 0.000 0.754
349 Cu 1 11.000 5.688 5.688 0.000 -0.376
350 Cu 1 11.000 5.686 5.686 0.000 -0.371
351 Cu 1 11.000 5.687 5.687 -0.000 -0.374
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.623 2.623 -0.000 0.754
354 O 2 6.000 2.622 2.622 0.000 0.755
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.379
357 Cu 1 11.000 5.689 5.689 -0.000 -0.377
358 Cu 1 11.000 5.690 5.690 -0.000 -0.380
359 O 2 6.000 2.623 2.623 0.000 0.754
360 O 2 6.000 2.623 2.623 -0.000 0.754
361 Cu 1 11.000 5.688 5.688 0.000 -0.375
362 Cu 1 11.000 5.688 5.688 -0.000 -0.376
363 Cu 1 11.000 5.688 5.688 -0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.374
365 O 2 6.000 2.623 2.623 0.000 0.755
366 O 2 6.000 2.623 2.623 0.000 0.754
367 Cu 1 11.000 5.688 5.688 -0.000 -0.377
368 Cu 1 11.000 5.687 5.687 0.000 -0.374
369 Cu 1 11.000 5.687 5.687 0.000 -0.375
370 Cu 1 11.000 5.687 5.687 0.000 -0.374
371 O 2 6.000 2.623 2.623 0.000 0.753
372 O 2 6.000 2.623 2.623 0.000 0.754
373 Cu 1 11.000 5.687 5.687 0.000 -0.374
374 Cu 1 11.000 5.685 5.685 0.000 -0.371
375 Cu 1 11.000 5.689 5.689 0.000 -0.378
376 Cu 1 11.000 5.688 5.688 0.000 -0.376
377 O 2 6.000 2.623 2.623 0.000 0.754
378 O 2 6.000 2.623 2.623 0.000 0.755
379 Cu 1 11.000 5.688 5.688 0.000 -0.376
380 Cu 1 11.000 5.684 5.684 0.000 -0.368
381 Cu 1 11.000 5.688 5.688 -0.000 -0.376
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.623 2.623 0.000 0.754
384 O 2 6.000 2.622 2.622 0.000 0.755
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.725
380 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.724
3 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.724
7 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.723
19 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.724
34 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.724
40 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.724
49 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.724
75 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.723
79 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.724
93 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.725
98 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.724
117 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.724
141 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.723
160 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.724
176 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.723
177 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.724
217 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.724
218 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.724
219 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.724
235 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.723
254 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.724
292 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.724
298 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.724
314 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.725
374 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.725
380 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.615686431414360
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -14340.6156864314
Internal Pressure [bar] = -2160.7142807680
Real energy change = -0.0282493872
Predicted change in energy = -0.0000923558
Scaling factor = 0.0000000000
Step size = 0.0028135752
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1933.237
Convergence check :
Max. step size = 0.0028135752
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0006403556
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0082604390
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0005219235
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -2260.7142807680
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
CELL| Volume [angstrom^3]: 4816.500
CELL| Vector a [angstrom]: 16.885 0.000 0.000 |a| = 16.885
CELL| Vector b [angstrom]: -0.006 16.891 0.000 |b| = 16.891
CELL| Vector c [angstrom]: 0.005 0.002 16.888 |c| = 16.888
CELL| Angle (b,c), alpha [degree]: 89.995
CELL| Angle (a,c), beta [degree]: 89.982
CELL| Angle (a,b), gamma [degree]: 90.019
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409238 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413206
PW_GRID| Information for grid number 37
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3225E-02 Volume (a.u.^3) 32503.3526
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 38
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1881E-01 Volume (a.u.^3) 32503.3526
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 39
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8708E-01 Volume (a.u.^3) 32503.3526
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 40
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5079 Volume (a.u.^3) 32503.3526
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 37
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 38
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 39
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 40
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.2 0.00004334 -14340.6531393551 -1.43E+04
2 OT LS 0.32E-01 5.7 -14340.6421370176
3 OT CG 0.32E-01 12.9 0.00003916 -14340.6511573592 1.98E-03
4 OT LS 0.65E-02 5.7 -14340.6491055030
5 OT CG 0.65E-02 12.9 0.00003843 -14340.6507508919 4.06E-04
6 OT LS 0.13E-02 5.6 -14340.6503428366
7 OT CG 0.13E-02 12.8 0.00003828 -14340.6506687434 8.21E-05
8 OT LS 0.27E-03 5.6 -14340.6505865386
9 OT CG 0.27E-03 13.0 0.00003826 -14340.6506521419 1.66E-05
10 OT LS 0.54E-04 5.5 -14340.6506355382
11 OT CG 0.54E-04 13.1 0.00003825 -14340.6506487866 3.36E-06
12 OT LS 0.11E-04 5.6 -14340.6506454312
13 OT CG 0.11E-04 13.0 0.00003825 -14340.6506481085 6.78E-07
14 OT LS 0.22E-05 5.5 -14340.6506474303
15 OT CG 0.22E-05 12.9 0.00003825 -14340.6506479714 1.37E-07
16 OT LS 0.44E-06 5.5 -14340.6506478343
17 OT CG 0.44E-06 12.9 0.00003825 -14340.6506479437 2.77E-08
18 OT LS 0.90E-07 5.6 -14340.6506479160
19 OT CG 0.90E-07 12.9 0.00003825 -14340.6506479381 5.60E-09
20 OT LS 0.18E-07 5.6 -14340.6506479325
21 OT CG 0.18E-07 13.2 0.00003825 -14340.6506479370 1.14E-09
22 OT LS 0.37E-08 7.1 -14340.6506479358
23 OT CG 0.37E-08 14.9 0.00003825 -14340.6506479367 2.27E-10
24 OT LS 0.74E-09 5.6 -14340.6506479365
25 OT CG 0.74E-09 12.8 0.00003825 -14340.6506479367 4.55E-11
26 OT LS 0.15E-09 5.6 -14340.6506479367
27 OT CG 0.15E-09 13.0 0.00003825 -14340.6506479367 9.09E-12
28 OT LS 0.30E-09 5.6 -14340.6506479367
29 OT CG 0.30E-09 12.8 0.00003825 -14340.6506479367 2.18E-11
30 OT LS 0.64E-10 5.6 -14340.6506479367
31 OT CG 0.64E-10 12.9 0.00003825 -14340.6506479367 1.82E-12
32 OT LS 0.13E-09 5.6 -14340.6506479367
33 OT CG 0.13E-09 12.8 0.00003825 -14340.6506479367 7.28E-12
34 OT LS 0.26E-09 5.5 -14340.6506479367
35 OT CG 0.26E-09 12.8 0.00003825 -14340.6506479366 1.82E-11
36 OT LS 0.54E-10 5.5 -14340.6506479366
37 OT CG 0.54E-10 12.9 0.00003825 -14340.6506479366 1.82E-12
38 OT LS 0.11E-09 5.6 -14340.6506479366
39 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479366 7.28E-12
40 OT LS 0.22E-09 6.9 -14340.6506479366
41 OT CG 0.22E-09 12.9 0.00003825 -14340.6506479366 1.46E-11
42 OT LS 0.46E-10 5.6 -14340.6506479366
43 OT CG 0.46E-10 12.8 0.00003825 -14340.6506479366 1.82E-12
44 OT LS 0.91E-10 5.6 -14340.6506479366
45 OT CG 0.91E-10 12.8 0.00003825 -14340.6506479366 3.64E-12
46 OT LS 0.18E-09 5.5 -14340.6506479366
47 OT CG 0.18E-09 13.0 0.00003825 -14340.6506479366 1.27E-11
48 OT LS 0.37E-09 5.5 -14340.6506479366
49 OT CG 0.37E-09 12.8 0.00003825 -14340.6506479366 2.36E-11
50 OT LS 0.74E-10 5.6 -14340.6506479366
51 OT CG 0.74E-10 12.9 0.00003825 -14340.6506479366 5.46E-12
52 OT LS 0.15E-09 5.5 -14340.6506479366
53 OT CG 0.15E-09 14.4 0.00003825 -14340.6506479366 5.46E-12
54 OT LS 0.30E-09 5.5 -14340.6506479366
55 OT CG 0.30E-09 12.8 0.00003825 -14340.6506479365 2.36E-11
56 OT LS 0.64E-10 7.1 -14340.6506479365
57 OT CG 0.64E-10 12.9 0.00003825 -14340.6506479365 1.82E-12
58 OT LS 0.13E-09 5.5 -14340.6506479365
59 OT CG 0.13E-09 12.8 0.00003825 -14340.6506479365 7.28E-12
60 OT LS 0.25E-09 5.7 -14340.6506479365
61 OT CG 0.25E-09 13.0 0.00003825 -14340.6506479365 1.46E-11
62 OT LS 0.47E-10 5.6 -14340.6506479365
63 OT CG 0.47E-10 12.9 0.00003825 -14340.6506479365 5.46E-12
64 OT LS 0.94E-10 5.5 -14340.6506479365
65 OT CG 0.94E-10 12.8 0.00003825 -14340.6506479365 3.64E-12
66 OT LS 0.19E-09 5.5 -14340.6506479365
67 OT CG 0.19E-09 12.8 0.00003825 -14340.6506479365 1.46E-11
68 OT LS 0.38E-09 5.6 -14340.6506479365
69 OT CG 0.38E-09 12.8 0.00003825 -14340.6506479365 2.36E-11
70 OT LS 0.78E-10 5.7 -14340.6506479365
71 OT CG 0.78E-10 12.9 0.00003825 -14340.6506479365 3.64E-12
72 OT LS 0.16E-09 5.5 -14340.6506479365
73 OT CG 0.16E-09 12.8 0.00003825 -14340.6506479365 1.09E-11
74 OT LS 0.31E-09 5.5 -14340.6506479365
75 OT CG 0.31E-09 12.8 0.00003825 -14340.6506479364 1.64E-11
76 OT LS 0.57E-10 7.1 -14340.6506479364
77 OT CG 0.57E-10 13.0 0.00003825 -14340.6506479364 5.46E-12
78 OT LS 0.11E-09 5.6 -14340.6506479364
79 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479364 9.09E-12
80 OT LS 0.23E-09 5.6 -14340.6506479364
81 OT CG 0.23E-09 12.8 0.00003825 -14340.6506479364 1.27E-11
82 OT LS 0.51E-10 5.5 -14340.6506479364
83 OT CG 0.51E-10 12.8 0.00003825 -14340.6506479364 5.46E-12
84 OT LS 0.10E-09 7.7 -14340.6506479364
85 OT CG 0.10E-09 14.3 0.00003825 -14340.6506479364 1.82E-12
86 OT LS 0.20E-09 5.6 -14340.6506479364
87 OT CG 0.20E-09 12.9 0.00003825 -14340.6506479364 1.46E-11
88 OT LS 0.41E-09 5.5 -14340.6506479364
89 OT CG 0.41E-09 13.0 0.00003825 -14340.6506479364 2.73E-11
90 OT LS 0.87E-10 5.5 -14340.6506479363
91 OT CG 0.87E-10 12.8 0.00003825 -14340.6506479364 3.64E-12
92 OT LS 0.17E-09 5.5 -14340.6506479364
93 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479364 9.09E-12
94 OT LS 0.35E-09 5.6 -14340.6506479363
95 OT CG 0.35E-09 12.8 0.00003825 -14340.6506479363 2.36E-11
96 OT LS 0.74E-10 5.6 -14340.6506479363
97 OT CG 0.74E-10 13.1 0.00003825 -14340.6506479363 3.64E-12
98 OT LS 0.15E-09 5.5 -14340.6506479363
99 OT CG 0.15E-09 13.0 0.00003825 -14340.6506479363 9.09E-12
100 OT LS 0.29E-09 5.5 -14340.6506479363
101 OT CG 0.29E-09 12.9 0.00003825 -14340.6506479363 1.82E-11
102 OT LS 0.59E-10 5.6 -14340.6506479363
103 OT CG 0.59E-10 12.8 0.00003825 -14340.6506479363 5.46E-12
104 OT LS 0.12E-09 7.3 -14340.6506479363
105 OT CG 0.12E-09 13.0 0.00003825 -14340.6506479363 7.28E-12
106 OT LS 0.24E-09 5.5 -14340.6506479363
107 OT CG 0.24E-09 13.0 0.00003825 -14340.6506479363 1.27E-11
108 OT LS 0.47E-10 6.9 -14340.6506479363
109 OT CG 0.47E-10 12.8 0.00003825 -14340.6506479363 3.64E-12
110 OT LS 0.93E-10 5.5 -14340.6506479363
111 OT CG 0.93E-10 12.9 0.00003825 -14340.6506479363 3.64E-12
112 OT LS 0.19E-09 5.5 -14340.6506479363
113 OT CG 0.19E-09 12.8 0.00003825 -14340.6506479362 1.64E-11
114 OT LS 0.45E-10 5.5 -14340.6506479362
115 OT CG 0.45E-10 12.9 0.00003825 -14340.6506479362 0.00E+00
116 OT LS 0.90E-10 5.7 -14340.6506479362
117 OT CG 0.90E-10 12.9 0.00003825 -14340.6506479362 5.46E-12
118 OT LS 0.18E-09 5.6 -14340.6506479362
119 OT CG 0.18E-09 12.8 0.00003825 -14340.6506479362 9.09E-12
120 OT LS 0.36E-09 5.5 -14340.6506479362
121 OT CG 0.36E-09 12.8 0.00003825 -14340.6506479362 2.36E-11
122 OT LS 0.68E-10 5.5 -14340.6506479362
123 OT CG 0.68E-10 12.8 0.00003825 -14340.6506479362 5.46E-12
124 OT LS 0.14E-09 5.5 -14340.6506479362
125 OT CG 0.14E-09 12.9 0.00003825 -14340.6506479362 7.28E-12
126 OT LS 0.27E-09 5.6 -14340.6506479362
127 OT CG 0.27E-09 12.9 0.00003825 -14340.6506479362 1.82E-11
128 OT LS 0.57E-10 5.6 -14340.6506479362
129 OT CG 0.57E-10 12.8 0.00003825 -14340.6506479362 3.64E-12
130 OT LS 0.11E-09 5.6 -14340.6506479362
131 OT CG 0.11E-09 12.8 0.00003825 -14340.6506479362 5.46E-12
132 OT LS 0.23E-09 5.5 -14340.6506479362
133 OT CG 0.23E-09 12.8 0.00003825 -14340.6506479362 1.27E-11
134 OT LS 0.43E-10 5.5 -14340.6506479361
135 OT CG 0.43E-10 13.1 0.00003825 -14340.6506479362 5.46E-12
136 OT LS 0.86E-10 5.6 -14340.6506479362
137 OT CG 0.86E-10 13.0 0.00003825 -14340.6506479361 3.64E-12
138 OT LS 0.17E-09 5.6 -14340.6506479361
139 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479361 1.27E-11
140 OT LS 0.34E-09 5.5 -14340.6506479361
141 OT CG 0.34E-09 12.8 0.00003825 -14340.6506479361 2.18E-11
142 OT LS 0.69E-10 5.6 -14340.6506479361
143 OT CG 0.69E-10 12.9 0.00003825 -14340.6506479361 3.64E-12
144 OT LS 0.14E-09 5.6 -14340.6506479361
145 OT CG 0.14E-09 12.9 0.00003825 -14340.6506479361 9.09E-12
146 OT LS 0.28E-09 5.5 -14340.6506479361
147 OT CG 0.28E-09 13.0 0.00003825 -14340.6506479361 2.00E-11
148 OT LS 0.68E-10 5.6 -14340.6506479361
149 OT CG 0.68E-10 12.8 0.00003825 -14340.6506479361 -1.82E-12
150 OT LS 0.14E-09 5.9 -14340.6506479361
151 OT CG 0.14E-09 14.8 0.00003825 -14340.6506479361 9.09E-12
152 OT LS 0.27E-09 5.6 -14340.6506479361
153 OT CG 0.27E-09 12.8 0.00003825 -14340.6506479361 1.82E-11
154 OT LS 0.54E-10 5.5 -14340.6506479360
155 OT CG 0.54E-10 13.0 0.00003825 -14340.6506479361 5.46E-12
156 OT LS 0.11E-09 5.5 -14340.6506479361
157 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479360 5.46E-12
158 OT LS 0.22E-09 5.6 -14340.6506479360
159 OT CG 0.22E-09 12.8 0.00003825 -14340.6506479360 1.27E-11
160 OT LS 0.43E-09 5.6 -14340.6506479360
161 OT CG 0.43E-09 12.9 0.00003825 -14340.6506479360 2.36E-11
162 OT LS 0.84E-10 5.6 -14340.6506479360
163 OT CG 0.84E-10 12.8 0.00003825 -14340.6506479360 9.09E-12
164 OT LS 0.17E-09 5.5 -14340.6506479360
165 OT CG 0.17E-09 12.9 0.00003825 -14340.6506479360 7.28E-12
166 OT LS 0.34E-09 5.5 -14340.6506479360
167 OT CG 0.34E-09 12.9 0.00003825 -14340.6506479360 2.55E-11
168 OT LS 0.69E-10 5.5 -14340.6506479359
169 OT CG 0.69E-10 12.8 0.00003825 -14340.6506479360 3.64E-12
170 OT LS 0.14E-09 5.5 -14340.6506479360
171 OT CG 0.14E-09 12.8 0.00003825 -14340.6506479360 9.09E-12
172 OT LS 0.28E-09 5.5 -14340.6506479359
173 OT CG 0.28E-09 12.7 0.00003825 -14340.6506479359 1.82E-11
174 OT LS 0.68E-10 5.6 -14340.6506479359
175 OT CG 0.68E-10 13.0 0.00003825 -14340.6506479359 0.00E+00
176 OT LS 0.14E-09 7.5 -14340.6506479359
177 OT CG 0.14E-09 13.0 0.00003825 -14340.6506479359 1.09E-11
178 OT LS 0.27E-09 5.6 -14340.6506479359
179 OT CG 0.27E-09 14.7 0.00003825 -14340.6506479359 1.82E-11
180 OT LS 0.57E-10 5.5 -14340.6506479359
181 OT CG 0.57E-10 12.8 0.00003825 -14340.6506479359 3.64E-12
182 OT LS 0.11E-09 5.5 -14340.6506479359
183 OT CG 0.11E-09 12.8 0.00003825 -14340.6506479359 5.46E-12
184 OT LS 0.23E-09 5.5 -14340.6506479359
185 OT CG 0.23E-09 12.9 0.00003825 -14340.6506479359 1.09E-11
186 OT LS 0.43E-10 5.5 -14340.6506479359
187 OT CG 0.43E-10 13.0 0.00003825 -14340.6506479359 7.28E-12
188 OT LS 0.87E-10 5.5 -14340.6506479359
189 OT CG 0.87E-10 12.8 0.00003825 -14340.6506479359 3.64E-12
190 OT LS 0.17E-09 5.6 -14340.6506479359
191 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479359 9.09E-12
192 OT LS 0.35E-09 5.5 -14340.6506479359
193 OT CG 0.35E-09 12.8 0.00003825 -14340.6506479358 2.55E-11
194 OT LS 0.78E-10 5.5 -14340.6506479358
195 OT CG 0.78E-10 12.9 0.00003825 -14340.6506479358 3.64E-12
196 OT LS 0.16E-09 5.5 -14340.6506479358
197 OT CG 0.16E-09 12.9 0.00003825 -14340.6506479358 1.09E-11
198 OT LS 0.31E-09 5.5 -14340.6506479358
199 OT CG 0.31E-09 12.8 0.00003825 -14340.6506479358 1.64E-11
200 OT LS 0.63E-10 5.6 -14340.6506479358
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995114574 0.0004885426
Core density on regular grids: 3583.9999685537 -0.0000314463
Total charge density on r-space grids: 0.0004570963
Total charge density g-space grids: 0.0004570963
Overlap energy of the core charge distribution: 0.00003174310697
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.78081043057136
Hartree energy: 2736.56317356598902
Exchange-correlation energy: -2446.39548315922366
Dispersion energy: -3.53542666731678
DFT+U energy: 20.40069563586307
Total energy: -14340.65064793579040
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000143012
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379010 5.379010 0.241981 -0.000000
2 Cu 1 5.382717 5.382717 0.234567 -0.000000
3 Cu 1 5.381940 5.381940 0.236119 -0.000000
4 Cu 1 5.383938 5.383938 0.232124 -0.000000
5 O 2 3.233311 3.233311 -0.466621 0.000000
6 O 2 3.236216 3.236216 -0.472432 0.000000
7 Cu 1 5.382481 5.382481 0.235038 -0.000000
8 Cu 1 5.383037 5.383037 0.233926 0.000000
9 Cu 1 5.383140 5.383140 0.233721 -0.000000
10 Cu 1 5.378469 5.378469 0.243062 -0.000000
11 O 2 3.235466 3.235466 -0.470932 0.000000
12 O 2 3.235038 3.235038 -0.470076 0.000000
13 Cu 1 5.381402 5.381402 0.237196 -0.000000
14 Cu 1 5.388025 5.388025 0.223951 -0.000000
15 Cu 1 5.381700 5.381700 0.236599 -0.000000
16 Cu 1 5.382403 5.382403 0.235194 -0.000000
17 O 2 3.234909 3.234909 -0.469819 0.000000
18 O 2 3.233581 3.233581 -0.467162 0.000000
19 Cu 1 5.379845 5.379845 0.240311 -0.000000
20 Cu 1 5.388332 5.388332 0.223336 0.000000
21 Cu 1 5.380929 5.380929 0.238141 -0.000000
22 Cu 1 5.383008 5.383008 0.233984 -0.000000
23 O 2 3.234054 3.234054 -0.468108 0.000000
24 O 2 3.234009 3.234009 -0.468018 0.000000
25 Cu 1 5.383645 5.383645 0.232711 -0.000000
26 Cu 1 5.386577 5.386577 0.226845 -0.000000
27 Cu 1 5.380981 5.380981 0.238037 -0.000000
28 Cu 1 5.381697 5.381697 0.236605 0.000000
29 O 2 3.234744 3.234744 -0.469489 0.000000
30 O 2 3.235222 3.235222 -0.470444 0.000000
31 Cu 1 5.385129 5.385129 0.229741 -0.000000
32 Cu 1 5.382950 5.382950 0.234101 -0.000000
33 Cu 1 5.382274 5.382274 0.235451 -0.000000
34 Cu 1 5.381941 5.381941 0.236118 -0.000000
35 O 2 3.236024 3.236024 -0.472049 0.000000
36 O 2 3.235285 3.235285 -0.470571 0.000000
37 Cu 1 5.385389 5.385389 0.229221 -0.000000
38 Cu 1 5.384954 5.384954 0.230093 -0.000000
39 Cu 1 5.376668 5.376668 0.246664 -0.000000
40 Cu 1 5.384927 5.384927 0.230146 -0.000000
41 O 2 3.233988 3.233988 -0.467976 0.000000
42 O 2 3.234520 3.234520 -0.469040 0.000000
43 Cu 1 5.386043 5.386043 0.227914 -0.000000
44 Cu 1 5.388496 5.388496 0.223007 -0.000000
45 Cu 1 5.378938 5.378938 0.242123 -0.000000
46 Cu 1 5.384912 5.384912 0.230177 -0.000000
47 O 2 3.233858 3.233858 -0.467716 0.000000
48 O 2 3.234252 3.234252 -0.468505 0.000000
49 Cu 1 5.387703 5.387703 0.224594 -0.000000
50 Cu 1 5.383558 5.383558 0.232885 -0.000000
51 Cu 1 5.380273 5.380273 0.239453 -0.000000
52 Cu 1 5.383544 5.383544 0.232912 -0.000000
53 O 2 3.232737 3.232737 -0.465473 0.000000
54 O 2 3.235909 3.235909 -0.471818 0.000000
55 Cu 1 5.386337 5.386337 0.227327 -0.000000
56 Cu 1 5.381551 5.381551 0.236899 -0.000000
57 Cu 1 5.381629 5.381629 0.236742 -0.000000
58 Cu 1 5.382541 5.382541 0.234918 -0.000000
59 O 2 3.233741 3.233741 -0.467482 0.000000
60 O 2 3.237701 3.237701 -0.475402 0.000000
61 Cu 1 5.383276 5.383276 0.233447 -0.000000
62 Cu 1 5.383393 5.383393 0.233215 -0.000000
63 Cu 1 5.380431 5.380431 0.239139 -0.000000
64 Cu 1 5.382535 5.382535 0.234930 -0.000000
65 O 2 3.235755 3.235755 -0.471509 0.000000
66 O 2 3.236609 3.236609 -0.473219 0.000000
67 Cu 1 5.386098 5.386098 0.227804 -0.000000
68 Cu 1 5.385839 5.385839 0.228322 -0.000000
69 Cu 1 5.374486 5.374486 0.251028 -0.000000
70 Cu 1 5.382189 5.382189 0.235621 -0.000000
71 O 2 3.236071 3.236071 -0.472142 0.000000
72 O 2 3.235423 3.235423 -0.470846 0.000000
73 Cu 1 5.379956 5.379956 0.240088 -0.000000
74 Cu 1 5.383827 5.383827 0.232345 -0.000000
75 Cu 1 5.382799 5.382799 0.234403 -0.000000
76 Cu 1 5.382496 5.382496 0.235008 -0.000000
77 O 2 3.234396 3.234396 -0.468792 0.000000
78 O 2 3.236652 3.236652 -0.473304 0.000000
79 Cu 1 5.381452 5.381452 0.237096 -0.000000
80 Cu 1 5.384643 5.384643 0.230714 0.000000
81 Cu 1 5.382210 5.382210 0.235580 -0.000000
82 Cu 1 5.382580 5.382580 0.234841 -0.000000
83 O 2 3.235741 3.235741 -0.471482 0.000000
84 O 2 3.237164 3.237164 -0.474329 -0.000000
85 Cu 1 5.380733 5.380733 0.238533 0.000000
86 Cu 1 5.385045 5.385045 0.229910 0.000000
87 Cu 1 5.382504 5.382504 0.234992 -0.000000
88 Cu 1 5.379410 5.379410 0.241179 -0.000000
89 O 2 3.234049 3.234049 -0.468098 0.000000
90 O 2 3.235026 3.235026 -0.470053 0.000000
91 Cu 1 5.381068 5.381068 0.237864 0.000000
92 Cu 1 5.384285 5.384285 0.231429 0.000000
93 Cu 1 5.381399 5.381399 0.237202 -0.000000
94 Cu 1 5.381555 5.381555 0.236891 -0.000000
95 O 2 3.234051 3.234051 -0.468102 0.000000
96 O 2 3.234255 3.234255 -0.468509 0.000000
97 Cu 1 5.380288 5.380288 0.239425 -0.000000
98 Cu 1 5.384244 5.384244 0.231512 0.000000
99 Cu 1 5.383455 5.383455 0.233090 -0.000000
100 Cu 1 5.381617 5.381617 0.236767 -0.000000
101 O 2 3.234885 3.234885 -0.469771 0.000000
102 O 2 3.234868 3.234868 -0.469736 0.000000
103 Cu 1 5.385066 5.385066 0.229867 -0.000000
104 Cu 1 5.383457 5.383457 0.233086 -0.000000
105 Cu 1 5.380159 5.380159 0.239683 0.000000
106 Cu 1 5.381388 5.381388 0.237225 -0.000000
107 O 2 3.235838 3.235838 -0.471677 0.000000
108 O 2 3.236388 3.236388 -0.472777 0.000000
109 Cu 1 5.382652 5.382653 0.234695 -0.000000
110 Cu 1 5.383792 5.383792 0.232416 0.000000
111 Cu 1 5.383017 5.383017 0.233966 -0.000000
112 Cu 1 5.381543 5.381543 0.236913 -0.000000
113 O 2 3.235850 3.235850 -0.471700 0.000000
114 O 2 3.235227 3.235227 -0.470455 0.000000
115 Cu 1 5.383391 5.383391 0.233217 -0.000000
116 Cu 1 5.385740 5.385740 0.228519 0.000000
117 Cu 1 5.380886 5.380886 0.238229 -0.000000
118 Cu 1 5.381928 5.381928 0.236145 -0.000000
119 O 2 3.234902 3.234902 -0.469803 0.000000
120 O 2 3.233919 3.233919 -0.467839 0.000000
121 Cu 1 5.381843 5.381843 0.236315 -0.000000
122 Cu 1 5.380246 5.380246 0.239507 0.000000
123 Cu 1 5.381740 5.381740 0.236519 -0.000000
124 Cu 1 5.383777 5.383777 0.232446 0.000000
125 O 2 3.236338 3.236338 -0.472675 -0.000000
126 O 2 3.236241 3.236241 -0.472482 0.000000
127 Cu 1 5.382054 5.382054 0.235891 0.000000
128 Cu 1 5.381503 5.381503 0.236994 -0.000000
129 Cu 1 5.382252 5.382252 0.235496 -0.000000
130 Cu 1 5.383389 5.383389 0.233222 -0.000000
131 O 2 3.237951 3.237951 -0.475902 0.000000
132 O 2 3.236778 3.236778 -0.473556 0.000000
133 Cu 1 5.381434 5.381434 0.237132 0.000000
134 Cu 1 5.382305 5.382305 0.235390 -0.000000
135 Cu 1 5.381764 5.381764 0.236472 -0.000000
136 Cu 1 5.381698 5.381698 0.236604 -0.000000
137 O 2 3.236208 3.236208 -0.472416 0.000000
138 O 2 3.236289 3.236289 -0.472578 0.000000
139 Cu 1 5.383181 5.383181 0.233639 0.000000
140 Cu 1 5.383339 5.383339 0.233322 0.000000
141 Cu 1 5.379582 5.379582 0.240837 -0.000000
142 Cu 1 5.384187 5.384187 0.231626 -0.000000
143 O 2 3.235430 3.235430 -0.470859 0.000000
144 O 2 3.236691 3.236691 -0.473383 0.000000
145 Cu 1 5.383214 5.383214 0.233573 -0.000000
146 Cu 1 5.382804 5.382804 0.234392 0.000000
147 Cu 1 5.382438 5.382438 0.235124 -0.000000
148 Cu 1 5.386513 5.386512 0.226975 0.000000
149 O 2 3.236080 3.236080 -0.472160 0.000000
150 O 2 3.232482 3.232482 -0.464964 0.000000
151 Cu 1 5.383543 5.383543 0.232915 0.000000
152 Cu 1 5.378515 5.378515 0.242970 -0.000000
153 Cu 1 5.384186 5.384187 0.231627 -0.000000
154 Cu 1 5.386663 5.386663 0.226675 -0.000000
155 O 2 3.236915 3.236915 -0.473831 0.000000
156 O 2 3.232919 3.232919 -0.465837 0.000000
157 Cu 1 5.384267 5.384267 0.231466 0.000000
158 Cu 1 5.383451 5.383451 0.233099 -0.000000
159 Cu 1 5.380373 5.380373 0.239253 -0.000000
160 Cu 1 5.382472 5.382472 0.235057 -0.000000
161 O 2 3.234270 3.234270 -0.468539 -0.000000
162 O 2 3.234008 3.234008 -0.468017 0.000000
163 Cu 1 5.382287 5.382287 0.235427 -0.000000
164 Cu 1 5.384296 5.384296 0.231408 0.000000
165 Cu 1 5.377963 5.377963 0.244073 -0.000000
166 Cu 1 5.383677 5.383677 0.232647 -0.000000
167 O 2 3.236715 3.236715 -0.473431 0.000000
168 O 2 3.234378 3.234378 -0.468757 0.000000
169 Cu 1 5.383325 5.383325 0.233351 -0.000000
170 Cu 1 5.384856 5.384856 0.230287 -0.000000
171 Cu 1 5.378710 5.378710 0.242580 0.000000
172 Cu 1 5.382226 5.382226 0.235548 -0.000000
173 O 2 3.234945 3.234945 -0.469890 0.000000
174 O 2 3.234390 3.234390 -0.468779 0.000000
175 Cu 1 5.381542 5.381542 0.236917 -0.000000
176 Cu 1 5.384579 5.384579 0.230842 -0.000000
177 Cu 1 5.385020 5.385020 0.229959 -0.000000
178 Cu 1 5.384307 5.384307 0.231385 -0.000000
179 O 2 3.237057 3.237057 -0.474113 0.000000
180 O 2 3.235528 3.235528 -0.471056 -0.000000
181 Cu 1 5.384775 5.384775 0.230449 -0.000000
182 Cu 1 5.385146 5.385146 0.229709 -0.000000
183 Cu 1 5.383930 5.383930 0.232139 -0.000000
184 Cu 1 5.383577 5.383577 0.232846 0.000000
185 O 2 3.235932 3.235932 -0.471864 0.000000
186 O 2 3.234254 3.234254 -0.468509 0.000000
187 Cu 1 5.381876 5.381876 0.236248 -0.000000
188 Cu 1 5.384443 5.384443 0.231115 0.000000
189 Cu 1 5.377897 5.377897 0.244206 -0.000000
190 Cu 1 5.383314 5.383314 0.233373 -0.000000
191 O 2 3.237185 3.237185 -0.474370 0.000000
192 O 2 3.234207 3.234207 -0.468414 0.000000
193 Cu 1 5.387249 5.387249 0.225503 -0.000000
194 Cu 1 5.386044 5.386044 0.227912 -0.000000
195 Cu 1 5.383929 5.383929 0.232142 -0.000000
196 Cu 1 5.381445 5.381445 0.237111 -0.000000
197 O 2 3.231743 3.231743 -0.463485 0.000000
198 O 2 3.233174 3.233174 -0.466348 0.000000
199 Cu 1 5.380562 5.380562 0.238876 -0.000000
200 Cu 1 5.386008 5.386008 0.227984 -0.000000
201 Cu 1 5.382789 5.382789 0.234423 -0.000000
202 Cu 1 5.382104 5.382104 0.235791 -0.000000
203 O 2 3.233145 3.233145 -0.466290 0.000000
204 O 2 3.234046 3.234046 -0.468092 0.000000
205 Cu 1 5.383501 5.383501 0.232998 -0.000000
206 Cu 1 5.384131 5.384131 0.231738 -0.000000
207 Cu 1 5.383200 5.383200 0.233600 -0.000000
208 Cu 1 5.382342 5.382342 0.235316 -0.000000
209 O 2 3.234361 3.234361 -0.468723 0.000000
210 O 2 3.233481 3.233481 -0.466962 0.000000
211 Cu 1 5.382270 5.382270 0.235460 -0.000000
212 Cu 1 5.384097 5.384096 0.231807 0.000000
213 Cu 1 5.380584 5.380584 0.238831 -0.000000
214 Cu 1 5.382245 5.382245 0.235511 -0.000000
215 O 2 3.232670 3.232670 -0.465340 0.000000
216 O 2 3.232673 3.232673 -0.465345 0.000000
217 Cu 1 5.381047 5.381047 0.237906 0.000000
218 Cu 1 5.383420 5.383420 0.233160 -0.000000
219 Cu 1 5.381134 5.381135 0.237731 -0.000000
220 Cu 1 5.383507 5.383507 0.232985 -0.000000
221 O 2 3.235026 3.235026 -0.470053 0.000000
222 O 2 3.237962 3.237962 -0.475924 0.000000
223 Cu 1 5.382892 5.382892 0.234216 -0.000000
224 Cu 1 5.383042 5.383042 0.233916 -0.000000
225 Cu 1 5.382883 5.382883 0.234234 -0.000000
226 Cu 1 5.382661 5.382661 0.234678 0.000000
227 O 2 3.234588 3.234588 -0.469177 0.000000
228 O 2 3.235923 3.235923 -0.471847 0.000000
229 Cu 1 5.380971 5.380971 0.238057 -0.000000
230 Cu 1 5.383896 5.383896 0.232208 -0.000000
231 Cu 1 5.379080 5.379080 0.241839 -0.000000
232 Cu 1 5.384105 5.384105 0.231791 0.000000
233 O 2 3.236241 3.236241 -0.472481 0.000000
234 O 2 3.235355 3.235355 -0.470710 0.000000
235 Cu 1 5.378123 5.378123 0.243755 0.000000
236 Cu 1 5.382814 5.382814 0.234372 0.000000
237 Cu 1 5.381501 5.381501 0.236997 -0.000000
238 Cu 1 5.382717 5.382717 0.234567 -0.000000
239 O 2 3.235740 3.235740 -0.471480 0.000000
240 O 2 3.236189 3.236189 -0.472379 0.000000
241 Cu 1 5.379661 5.379661 0.240679 0.000000
242 Cu 1 5.382888 5.382888 0.234223 -0.000000
243 Cu 1 5.381938 5.381938 0.236124 -0.000000
244 Cu 1 5.385529 5.385529 0.228941 -0.000000
245 O 2 3.235137 3.235137 -0.470274 0.000000
246 O 2 3.234031 3.234031 -0.468062 0.000000
247 Cu 1 5.380620 5.380620 0.238760 0.000000
248 Cu 1 5.381080 5.381080 0.237841 -0.000000
249 Cu 1 5.381283 5.381283 0.237434 -0.000000
250 Cu 1 5.384388 5.384388 0.231223 -0.000000
251 O 2 3.234737 3.234737 -0.469475 0.000000
252 O 2 3.235278 3.235278 -0.470556 0.000000
253 Cu 1 5.385098 5.385098 0.229804 -0.000000
254 Cu 1 5.383151 5.383151 0.233699 -0.000000
255 Cu 1 5.379504 5.379504 0.240992 0.000000
256 Cu 1 5.380741 5.380741 0.238518 -0.000000
257 O 2 3.233354 3.233354 -0.466708 0.000000
258 O 2 3.235315 3.235315 -0.470631 0.000000
259 Cu 1 5.383446 5.383446 0.233109 -0.000000
260 Cu 1 5.383990 5.383990 0.232019 -0.000000
261 Cu 1 5.379868 5.379868 0.240264 -0.000000
262 Cu 1 5.382142 5.382142 0.235715 0.000000
263 O 2 3.235383 3.235383 -0.470766 0.000000
264 O 2 3.234487 3.234487 -0.468974 0.000000
265 Cu 1 5.381280 5.381280 0.237439 -0.000000
266 Cu 1 5.390083 5.390083 0.219834 0.000000
267 Cu 1 5.383370 5.383370 0.233260 -0.000000
268 Cu 1 5.376996 5.376996 0.246009 0.000000
269 O 2 3.232222 3.232222 -0.464444 0.000000
270 O 2 3.233030 3.233030 -0.466059 0.000000
271 Cu 1 5.382995 5.382995 0.234011 -0.000000
272 Cu 1 5.387738 5.387738 0.224525 -0.000000
273 Cu 1 5.384385 5.384385 0.231229 -0.000000
274 Cu 1 5.381488 5.381488 0.237024 -0.000000
275 O 2 3.233694 3.233694 -0.467388 0.000000
276 O 2 3.234719 3.234718 -0.469437 0.000000
277 Cu 1 5.385569 5.385569 0.228862 -0.000000
278 Cu 1 5.384752 5.384752 0.230497 0.000000
279 Cu 1 5.383353 5.383353 0.233295 -0.000000
280 Cu 1 5.379719 5.379719 0.240562 -0.000000
281 O 2 3.233204 3.233204 -0.466408 0.000000
282 O 2 3.232458 3.232458 -0.464915 0.000000
283 Cu 1 5.383230 5.383231 0.233539 -0.000000
284 Cu 1 5.386919 5.386919 0.226163 0.000000
285 Cu 1 5.383890 5.383891 0.232219 -0.000000
286 Cu 1 5.379379 5.379379 0.241243 -0.000000
287 O 2 3.232613 3.232613 -0.465227 0.000000
288 O 2 3.234888 3.234888 -0.469775 0.000000
289 Cu 1 5.381233 5.381233 0.237534 -0.000000
290 Cu 1 5.383854 5.383854 0.232291 -0.000000
291 Cu 1 5.386846 5.386846 0.226308 0.000000
292 Cu 1 5.384603 5.384603 0.230794 -0.000000
293 O 2 3.232455 3.232455 -0.464910 0.000000
294 O 2 3.233630 3.233630 -0.467261 0.000000
295 Cu 1 5.382138 5.382138 0.235724 -0.000000
296 Cu 1 5.383891 5.383891 0.232218 -0.000000
297 Cu 1 5.383165 5.383165 0.233669 -0.000000
298 Cu 1 5.382507 5.382507 0.234986 -0.000000
299 O 2 3.233068 3.233068 -0.466135 0.000000
300 O 2 3.236536 3.236536 -0.473072 -0.000000
301 Cu 1 5.381276 5.381276 0.237448 -0.000000
302 Cu 1 5.384517 5.384517 0.230966 -0.000000
303 Cu 1 5.380501 5.380501 0.238998 -0.000000
304 Cu 1 5.381658 5.381658 0.236684 -0.000000
305 O 2 3.233859 3.233859 -0.467718 0.000000
306 O 2 3.234476 3.234476 -0.468952 0.000000
307 Cu 1 5.381991 5.381991 0.236018 -0.000000
308 Cu 1 5.386664 5.386664 0.226671 -0.000000
309 Cu 1 5.384575 5.384575 0.230850 -0.000000
310 Cu 1 5.381255 5.381256 0.237489 -0.000000
311 O 2 3.233546 3.233546 -0.467091 0.000000
312 O 2 3.234315 3.234315 -0.468630 0.000000
313 Cu 1 5.382318 5.382318 0.235364 -0.000000
314 Cu 1 5.383657 5.383657 0.232686 -0.000000
315 Cu 1 5.382162 5.382163 0.235675 -0.000000
316 Cu 1 5.383229 5.383229 0.233543 -0.000000
317 O 2 3.235781 3.235781 -0.471562 0.000000
318 O 2 3.236784 3.236784 -0.473567 0.000000
319 Cu 1 5.384071 5.384071 0.231857 -0.000000
320 Cu 1 5.381247 5.381247 0.237507 -0.000000
321 Cu 1 5.379011 5.379011 0.241978 -0.000000
322 Cu 1 5.381188 5.381188 0.237624 -0.000000
323 O 2 3.234948 3.234948 -0.469896 0.000000
324 O 2 3.236175 3.236175 -0.472350 0.000000
325 Cu 1 5.384076 5.384076 0.231848 -0.000000
326 Cu 1 5.384325 5.384325 0.231350 0.000000
327 Cu 1 5.379084 5.379084 0.241831 -0.000000
328 Cu 1 5.382509 5.382509 0.234982 -0.000000
329 O 2 3.235369 3.235369 -0.470739 0.000000
330 O 2 3.234693 3.234693 -0.469387 0.000000
331 Cu 1 5.384295 5.384295 0.231410 -0.000000
332 Cu 1 5.384920 5.384920 0.230159 -0.000000
333 Cu 1 5.379708 5.379708 0.240585 -0.000000
334 Cu 1 5.381890 5.381890 0.236220 -0.000000
335 O 2 3.234198 3.234198 -0.468395 0.000000
336 O 2 3.234463 3.234463 -0.468925 0.000000
337 Cu 1 5.384033 5.384033 0.231934 -0.000000
338 Cu 1 5.383141 5.383141 0.233717 0.000000
339 Cu 1 5.379650 5.379650 0.240700 -0.000000
340 Cu 1 5.381523 5.381523 0.236955 -0.000000
341 O 2 3.234194 3.234194 -0.468389 0.000000
342 O 2 3.234425 3.234425 -0.468850 0.000000
343 Cu 1 5.383207 5.383207 0.233586 -0.000000
344 Cu 1 5.382843 5.382843 0.234314 -0.000000
345 Cu 1 5.383238 5.383238 0.233524 0.000000
346 Cu 1 5.379253 5.379254 0.241493 -0.000000
347 O 2 3.234838 3.234838 -0.469677 0.000000
348 O 2 3.232669 3.232669 -0.465339 0.000000
349 Cu 1 5.380943 5.380943 0.238113 -0.000000
350 Cu 1 5.381638 5.381638 0.236724 0.000000
351 Cu 1 5.377444 5.377444 0.245113 -0.000000
352 Cu 1 5.381621 5.381621 0.236759 -0.000000
353 O 2 3.235807 3.235807 -0.471613 0.000000
354 O 2 3.234400 3.234400 -0.468799 0.000000
355 Cu 1 5.383894 5.383894 0.232213 -0.000000
356 Cu 1 5.385096 5.385096 0.229808 -0.000000
357 Cu 1 5.379754 5.379754 0.240492 -0.000000
358 Cu 1 5.384408 5.384408 0.231183 -0.000000
359 O 2 3.234829 3.234829 -0.469658 0.000000
360 O 2 3.233294 3.233294 -0.466587 0.000000
361 Cu 1 5.380404 5.380404 0.239192 -0.000000
362 Cu 1 5.384595 5.384595 0.230811 0.000000
363 Cu 1 5.384052 5.384052 0.231897 0.000000
364 Cu 1 5.378127 5.378127 0.243746 -0.000000
365 O 2 3.233323 3.233323 -0.466647 0.000000
366 O 2 3.234517 3.234517 -0.469034 0.000000
367 Cu 1 5.380832 5.380832 0.238335 -0.000000
368 Cu 1 5.385807 5.385807 0.228387 0.000000
369 Cu 1 5.384958 5.384958 0.230084 0.000000
370 Cu 1 5.377009 5.377009 0.245982 0.000000
371 O 2 3.234778 3.234778 -0.469556 0.000000
372 O 2 3.231809 3.231809 -0.463618 0.000000
373 Cu 1 5.378948 5.378948 0.242103 -0.000000
374 Cu 1 5.382918 5.382918 0.234164 0.000000
375 Cu 1 5.382866 5.382866 0.234267 -0.000000
376 Cu 1 5.379735 5.379735 0.240531 -0.000000
377 O 2 3.233772 3.233772 -0.467545 0.000000
378 O 2 3.232354 3.232354 -0.464708 0.000000
379 Cu 1 5.381582 5.381582 0.236836 0.000000
380 Cu 1 5.382090 5.382090 0.235820 0.000000
381 Cu 1 5.382513 5.382513 0.234974 -0.000000
382 Cu 1 5.379344 5.379344 0.241312 -0.000000
383 O 2 3.234742 3.234742 -0.469484 0.000000
384 O 2 3.231320 3.231320 -0.462640 0.000000
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 0.000 -0.376
2 Cu 1 11.000 5.690 5.690 -0.000 -0.380
3 Cu 1 11.000 5.689 5.689 -0.000 -0.379
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.622 2.622 0.000 0.755
6 O 2 6.000 2.623 2.623 0.000 0.754
7 Cu 1 11.000 5.689 5.689 -0.000 -0.377
8 Cu 1 11.000 5.688 5.688 -0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.688 5.688 0.000 -0.377
11 O 2 6.000 2.623 2.623 0.000 0.755
12 O 2 6.000 2.623 2.623 0.000 0.755
13 Cu 1 11.000 5.688 5.688 0.000 -0.376
14 Cu 1 11.000 5.689 5.689 -0.000 -0.379
15 Cu 1 11.000 5.689 5.689 -0.000 -0.378
16 Cu 1 11.000 5.689 5.689 -0.000 -0.377
17 O 2 6.000 2.622 2.622 0.000 0.755
18 O 2 6.000 2.622 2.622 0.000 0.755
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.690 5.690 -0.000 -0.380
21 Cu 1 11.000 5.688 5.688 0.000 -0.376
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 O 2 6.000 2.622 2.622 0.000 0.755
24 O 2 6.000 2.622 2.622 0.000 0.755
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.690 5.690 -0.000 -0.380
28 Cu 1 11.000 5.688 5.688 0.000 -0.375
29 O 2 6.000 2.623 2.623 -0.000 0.754
30 O 2 6.000 2.623 2.623 0.000 0.754
31 Cu 1 11.000 5.689 5.689 -0.000 -0.378
32 Cu 1 11.000 5.690 5.690 -0.000 -0.379
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.689 5.689 -0.000 -0.378
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 0.000 0.754
37 Cu 1 11.000 5.688 5.688 0.000 -0.377
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.688 5.688 0.000 -0.376
40 Cu 1 11.000 5.689 5.689 -0.000 -0.378
41 O 2 6.000 2.623 2.623 0.000 0.755
42 O 2 6.000 2.623 2.623 0.000 0.754
43 Cu 1 11.000 5.689 5.689 -0.000 -0.379
44 Cu 1 11.000 5.690 5.690 -0.000 -0.380
45 Cu 1 11.000 5.689 5.689 -0.000 -0.377
46 Cu 1 11.000 5.690 5.690 -0.000 -0.380
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.623 2.623 0.000 0.755
49 Cu 1 11.000 5.690 5.690 -0.000 -0.380
50 Cu 1 11.000 5.689 5.689 -0.000 -0.378
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.378
53 O 2 6.000 2.622 2.622 0.000 0.755
54 O 2 6.000 2.623 2.623 -0.000 0.754
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 Cu 1 11.000 5.689 5.689 -0.000 -0.377
57 Cu 1 11.000 5.689 5.689 -0.000 -0.378
58 Cu 1 11.000 5.690 5.690 -0.000 -0.379
59 O 2 6.000 2.623 2.623 0.000 0.755
60 O 2 6.000 2.623 2.623 -0.000 0.754
61 Cu 1 11.000 5.690 5.690 -0.000 -0.380
62 Cu 1 11.000 5.689 5.689 -0.000 -0.378
63 Cu 1 11.000 5.689 5.689 -0.000 -0.378
64 Cu 1 11.000 5.690 5.690 -0.000 -0.379
65 O 2 6.000 2.623 2.623 -0.000 0.754
66 O 2 6.000 2.623 2.623 -0.000 0.754
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.688 5.688 -0.000 -0.376
69 Cu 1 11.000 5.688 5.688 -0.000 -0.376
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 O 2 6.000 2.623 2.623 0.000 0.754
72 O 2 6.000 2.622 2.622 0.000 0.755
73 Cu 1 11.000 5.689 5.689 0.000 -0.377
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.622 2.622 0.000 0.755
78 O 2 6.000 2.623 2.623 0.000 0.754
79 Cu 1 11.000 5.689 5.689 -0.000 -0.379
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.690 5.690 -0.000 -0.379
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.623 2.623 0.000 0.755
84 O 2 6.000 2.623 2.623 -0.000 0.754
85 Cu 1 11.000 5.688 5.688 0.000 -0.377
86 Cu 1 11.000 5.687 5.687 0.000 -0.374
87 Cu 1 11.000 5.689 5.689 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 0.000 -0.377
89 O 2 6.000 2.623 2.623 0.000 0.754
90 O 2 6.000 2.623 2.623 0.000 0.755
91 Cu 1 11.000 5.688 5.688 -0.000 -0.377
92 Cu 1 11.000 5.687 5.687 0.000 -0.374
93 Cu 1 11.000 5.688 5.688 -0.000 -0.377
94 Cu 1 11.000 5.688 5.688 0.000 -0.377
95 O 2 6.000 2.623 2.623 0.000 0.755
96 O 2 6.000 2.623 2.623 0.000 0.754
97 Cu 1 11.000 5.688 5.688 0.000 -0.376
98 Cu 1 11.000 5.687 5.687 0.000 -0.375
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.689 5.689 -0.000 -0.378
101 O 2 6.000 2.623 2.623 0.000 0.755
102 O 2 6.000 2.623 2.623 0.000 0.754
103 Cu 1 11.000 5.689 5.689 -0.000 -0.379
104 Cu 1 11.000 5.689 5.689 -0.000 -0.379
105 Cu 1 11.000 5.689 5.689 -0.000 -0.379
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.377
110 Cu 1 11.000 5.689 5.689 0.000 -0.379
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.689 5.689 -0.000 -0.378
113 O 2 6.000 2.623 2.623 -0.000 0.755
114 O 2 6.000 2.623 2.623 -0.000 0.754
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.688 5.688 -0.000 -0.376
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 -0.000 -0.378
119 O 2 6.000 2.623 2.623 0.000 0.755
120 O 2 6.000 2.622 2.622 0.000 0.755
121 Cu 1 11.000 5.689 5.689 0.000 -0.379
122 Cu 1 11.000 5.689 5.689 0.000 -0.378
123 Cu 1 11.000 5.689 5.689 0.000 -0.377
124 Cu 1 11.000 5.686 5.686 0.000 -0.372
125 O 2 6.000 2.623 2.623 -0.000 0.754
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.689 5.689 -0.000 -0.377
128 Cu 1 11.000 5.689 5.689 -0.000 -0.379
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.377
131 O 2 6.000 2.623 2.623 0.000 0.754
132 O 2 6.000 2.623 2.623 -0.000 0.754
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 -0.000 -0.378
135 Cu 1 11.000 5.689 5.689 0.000 -0.378
136 Cu 1 11.000 5.689 5.689 0.000 -0.377
137 O 2 6.000 2.623 2.623 -0.000 0.754
138 O 2 6.000 2.622 2.622 0.000 0.755
139 Cu 1 11.000 5.689 5.689 -0.000 -0.378
140 Cu 1 11.000 5.689 5.689 0.000 -0.379
141 Cu 1 11.000 5.688 5.688 0.000 -0.377
142 Cu 1 11.000 5.689 5.689 -0.000 -0.378
143 O 2 6.000 2.623 2.623 -0.000 0.754
144 O 2 6.000 2.623 2.623 0.000 0.754
145 Cu 1 11.000 5.689 5.689 0.000 -0.379
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 Cu 1 11.000 5.686 5.686 0.000 -0.373
149 O 2 6.000 2.623 2.623 0.000 0.755
150 O 2 6.000 2.622 2.622 0.000 0.755
151 Cu 1 11.000 5.689 5.689 0.000 -0.377
152 Cu 1 11.000 5.688 5.688 0.000 -0.375
153 Cu 1 11.000 5.689 5.689 -0.000 -0.378
154 Cu 1 11.000 5.689 5.689 -0.000 -0.378
155 O 2 6.000 2.623 2.623 -0.000 0.754
156 O 2 6.000 2.622 2.622 0.000 0.755
157 Cu 1 11.000 5.687 5.687 -0.000 -0.375
158 Cu 1 11.000 5.689 5.689 -0.000 -0.378
159 Cu 1 11.000 5.688 5.688 0.000 -0.376
160 Cu 1 11.000 5.689 5.689 -0.000 -0.378
161 O 2 6.000 2.623 2.623 -0.000 0.755
162 O 2 6.000 2.622 2.622 0.000 0.755
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.689 5.689 -0.000 -0.377
165 Cu 1 11.000 5.688 5.688 0.000 -0.375
166 Cu 1 11.000 5.688 5.688 -0.000 -0.376
167 O 2 6.000 2.623 2.623 0.000 0.754
168 O 2 6.000 2.622 2.622 0.000 0.755
169 Cu 1 11.000 5.689 5.689 0.000 -0.377
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.623 2.623 0.000 0.755
174 O 2 6.000 2.623 2.623 0.000 0.755
175 Cu 1 11.000 5.689 5.689 -0.000 -0.379
176 Cu 1 11.000 5.690 5.690 -0.000 -0.380
177 Cu 1 11.000 5.690 5.690 -0.000 -0.380
178 Cu 1 11.000 5.690 5.690 -0.000 -0.379
179 O 2 6.000 2.623 2.623 -0.000 0.754
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.690 5.690 -0.000 -0.379
183 Cu 1 11.000 5.689 5.689 0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.623 2.623 -0.000 0.755
186 O 2 6.000 2.623 2.623 -0.000 0.754
187 Cu 1 11.000 5.689 5.689 -0.000 -0.378
188 Cu 1 11.000 5.688 5.688 -0.000 -0.375
189 Cu 1 11.000 5.687 5.687 0.000 -0.374
190 Cu 1 11.000 5.689 5.689 -0.000 -0.378
191 O 2 6.000 2.623 2.623 -0.000 0.754
192 O 2 6.000 2.623 2.623 0.000 0.755
193 Cu 1 11.000 5.689 5.689 -0.000 -0.378
194 Cu 1 11.000 5.689 5.689 -0.000 -0.378
195 Cu 1 11.000 5.688 5.688 -0.000 -0.376
196 Cu 1 11.000 5.690 5.690 -0.000 -0.379
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.689 5.689 -0.000 -0.379
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.688 5.688 0.000 -0.377
203 O 2 6.000 2.623 2.623 0.000 0.754
204 O 2 6.000 2.622 2.622 0.000 0.755
205 Cu 1 11.000 5.690 5.690 -0.000 -0.379
206 Cu 1 11.000 5.687 5.687 -0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.377
208 Cu 1 11.000 5.689 5.689 -0.000 -0.379
209 O 2 6.000 2.622 2.622 0.000 0.755
210 O 2 6.000 2.622 2.622 0.000 0.756
211 Cu 1 11.000 5.690 5.690 -0.000 -0.379
212 Cu 1 11.000 5.686 5.686 0.000 -0.373
213 Cu 1 11.000 5.687 5.687 -0.000 -0.375
214 Cu 1 11.000 5.688 5.688 -0.000 -0.376
215 O 2 6.000 2.622 2.622 0.000 0.755
216 O 2 6.000 2.623 2.623 0.000 0.755
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.690 5.690 -0.000 -0.379
220 Cu 1 11.000 5.690 5.690 -0.000 -0.379
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.623 2.623 0.000 0.753
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 0.000 -0.377
225 Cu 1 11.000 5.689 5.689 0.000 -0.378
226 Cu 1 11.000 5.689 5.689 -0.000 -0.378
227 O 2 6.000 2.623 2.623 0.000 0.755
228 O 2 6.000 2.623 2.623 0.000 0.754
229 Cu 1 11.000 5.689 5.689 -0.000 -0.377
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.687 5.687 0.000 -0.375
232 Cu 1 11.000 5.688 5.688 -0.000 -0.377
233 O 2 6.000 2.623 2.623 -0.000 0.754
234 O 2 6.000 2.623 2.623 0.000 0.754
235 Cu 1 11.000 5.688 5.688 0.000 -0.376
236 Cu 1 11.000 5.688 5.688 0.000 -0.377
237 Cu 1 11.000 5.689 5.689 0.000 -0.378
238 Cu 1 11.000 5.688 5.688 0.000 -0.377
239 O 2 6.000 2.623 2.623 0.000 0.755
240 O 2 6.000 2.623 2.623 0.000 0.753
241 Cu 1 11.000 5.689 5.689 0.000 -0.377
242 Cu 1 11.000 5.690 5.690 -0.000 -0.380
243 Cu 1 11.000 5.688 5.688 0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.755
246 O 2 6.000 2.623 2.623 0.000 0.755
247 Cu 1 11.000 5.688 5.688 -0.000 -0.376
248 Cu 1 11.000 5.689 5.689 -0.000 -0.378
249 Cu 1 11.000 5.689 5.689 -0.000 -0.377
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.623 2.623 0.000 0.755
252 O 2 6.000 2.622 2.622 0.000 0.755
253 Cu 1 11.000 5.689 5.689 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.378
255 Cu 1 11.000 5.688 5.688 0.000 -0.376
256 Cu 1 11.000 5.688 5.688 -0.000 -0.376
257 O 2 6.000 2.623 2.623 0.000 0.755
258 O 2 6.000 2.623 2.623 0.000 0.755
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.688 5.688 -0.000 -0.377
261 Cu 1 11.000 5.688 5.688 -0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.376
263 O 2 6.000 2.623 2.623 0.000 0.754
264 O 2 6.000 2.622 2.622 -0.000 0.755
265 Cu 1 11.000 5.689 5.689 -0.000 -0.378
266 Cu 1 11.000 5.688 5.688 0.000 -0.377
267 Cu 1 11.000 5.689 5.689 0.000 -0.379
268 Cu 1 11.000 5.687 5.687 0.000 -0.374
269 O 2 6.000 2.622 2.622 0.000 0.756
270 O 2 6.000 2.623 2.623 0.000 0.755
271 Cu 1 11.000 5.689 5.689 -0.000 -0.379
272 Cu 1 11.000 5.689 5.689 0.000 -0.378
273 Cu 1 11.000 5.689 5.689 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.754
277 Cu 1 11.000 5.689 5.689 -0.000 -0.379
278 Cu 1 11.000 5.688 5.688 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.689 5.689 0.000 -0.378
281 O 2 6.000 2.622 2.622 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.754
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.687 5.687 -0.000 -0.375
285 Cu 1 11.000 5.689 5.689 -0.000 -0.379
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.622 2.622 0.000 0.755
288 O 2 6.000 2.623 2.623 0.000 0.754
289 Cu 1 11.000 5.688 5.688 0.000 -0.376
290 Cu 1 11.000 5.688 5.688 0.000 -0.377
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.690 5.690 -0.000 -0.381
293 O 2 6.000 2.623 2.623 0.000 0.755
294 O 2 6.000 2.623 2.623 0.000 0.755
295 Cu 1 11.000 5.689 5.689 -0.000 -0.378
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.690 5.690 -0.000 -0.380
299 O 2 6.000 2.622 2.622 0.000 0.756
300 O 2 6.000 2.623 2.623 -0.000 0.754
301 Cu 1 11.000 5.689 5.689 -0.000 -0.379
302 Cu 1 11.000 5.687 5.687 -0.000 -0.375
303 Cu 1 11.000 5.689 5.689 -0.000 -0.377
304 Cu 1 11.000 5.688 5.688 -0.000 -0.376
305 O 2 6.000 2.623 2.623 0.000 0.755
306 O 2 6.000 2.622 2.622 -0.000 0.755
307 Cu 1 11.000 5.688 5.688 -0.000 -0.377
308 Cu 1 11.000 5.689 5.689 -0.000 -0.379
309 Cu 1 11.000 5.689 5.689 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.623 2.623 0.000 0.755
312 O 2 6.000 2.622 2.622 -0.000 0.755
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.690 5.690 -0.000 -0.379
315 Cu 1 11.000 5.690 5.690 -0.000 -0.379
316 Cu 1 11.000 5.690 5.690 -0.000 -0.379
317 O 2 6.000 2.623 2.623 -0.000 0.754
318 O 2 6.000 2.623 2.623 -0.000 0.754
319 Cu 1 11.000 5.689 5.689 -0.000 -0.378
320 Cu 1 11.000 5.689 5.689 -0.000 -0.379
321 Cu 1 11.000 5.688 5.688 0.000 -0.376
322 Cu 1 11.000 5.689 5.689 -0.000 -0.378
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.754
325 Cu 1 11.000 5.689 5.689 -0.000 -0.378
326 Cu 1 11.000 5.689 5.689 0.000 -0.378
327 Cu 1 11.000 5.688 5.688 0.000 -0.375
328 Cu 1 11.000 5.689 5.689 -0.000 -0.378
329 O 2 6.000 2.623 2.623 -0.000 0.755
330 O 2 6.000 2.623 2.623 -0.000 0.755
331 Cu 1 11.000 5.688 5.688 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 0.000 -0.377
333 Cu 1 11.000 5.689 5.689 -0.000 -0.378
334 Cu 1 11.000 5.689 5.689 -0.000 -0.378
335 O 2 6.000 2.622 2.622 0.000 0.755
336 O 2 6.000 2.623 2.623 -0.000 0.754
337 Cu 1 11.000 5.688 5.688 0.000 -0.376
338 Cu 1 11.000 5.689 5.689 0.000 -0.378
339 Cu 1 11.000 5.689 5.689 -0.000 -0.377
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.623 2.623 0.000 0.755
342 O 2 6.000 2.622 2.622 0.000 0.755
343 Cu 1 11.000 5.688 5.688 0.000 -0.376
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 -0.000 -0.377
346 Cu 1 11.000 5.687 5.687 0.000 -0.374
347 O 2 6.000 2.623 2.623 0.000 0.755
348 O 2 6.000 2.622 2.622 0.000 0.756
349 Cu 1 11.000 5.688 5.688 0.000 -0.377
350 Cu 1 11.000 5.686 5.686 0.000 -0.372
351 Cu 1 11.000 5.687 5.687 -0.000 -0.375
352 Cu 1 11.000 5.688 5.688 0.000 -0.376
353 O 2 6.000 2.622 2.622 -0.000 0.755
354 O 2 6.000 2.622 2.622 0.000 0.756
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.377
357 Cu 1 11.000 5.689 5.689 -0.000 -0.377
358 Cu 1 11.000 5.690 5.690 -0.000 -0.379
359 O 2 6.000 2.623 2.623 0.000 0.755
360 O 2 6.000 2.623 2.623 -0.000 0.754
361 Cu 1 11.000 5.688 5.688 0.000 -0.376
362 Cu 1 11.000 5.688 5.688 0.000 -0.375
363 Cu 1 11.000 5.688 5.688 0.000 -0.375
364 Cu 1 11.000 5.687 5.687 0.000 -0.374
365 O 2 6.000 2.622 2.622 0.000 0.755
366 O 2 6.000 2.622 2.622 0.000 0.755
367 Cu 1 11.000 5.689 5.689 0.000 -0.377
368 Cu 1 11.000 5.687 5.687 0.000 -0.374
369 Cu 1 11.000 5.687 5.687 0.000 -0.374
370 Cu 1 11.000 5.688 5.688 0.000 -0.375
371 O 2 6.000 2.623 2.623 -0.000 0.755
372 O 2 6.000 2.622 2.622 0.000 0.756
373 Cu 1 11.000 5.686 5.686 0.000 -0.373
374 Cu 1 11.000 5.685 5.685 0.000 -0.370
375 Cu 1 11.000 5.688 5.688 0.000 -0.377
376 Cu 1 11.000 5.687 5.687 0.000 -0.375
377 O 2 6.000 2.623 2.623 0.000 0.755
378 O 2 6.000 2.622 2.622 0.000 0.756
379 Cu 1 11.000 5.688 5.688 0.000 -0.376
380 Cu 1 11.000 5.684 5.684 0.000 -0.369
381 Cu 1 11.000 5.688 5.688 -0.000 -0.376
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.623 2.623 0.000 0.754
384 O 2 6.000 2.622 2.622 0.000 0.755
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.724
26 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.724
85 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.725
92 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.724
122 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.724
145 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.724
165 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.724
193 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.724
237 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.724
249 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.724
303 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.724
321 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.725
350 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.724
352 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.724
361 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.724
373 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.724
382 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.650647935806774
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -14340.6506479358
Internal Pressure [bar] = -1160.4396670733
Real energy change = -0.0349615044
Predicted change in energy = -0.0001478665
Scaling factor = 0.0000000000
Step size = 0.0072160502
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1908.120
Convergence check :
Max. step size = 0.0072160502
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0005576736
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0045187462
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0004261843
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -1260.4396670733
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
CELL| Volume [angstrom^3]: 4804.096
CELL| Vector a [angstrom]: 16.869 0.000 0.000 |a| = 16.869
CELL| Vector b [angstrom]: -0.007 16.876 0.000 |b| = 16.876
CELL| Vector c [angstrom]: 0.007 0.002 16.875 |c| = 16.875
CELL| Angle (b,c), alpha [degree]: 89.992
CELL| Angle (a,c), beta [degree]: 89.977
CELL| Angle (a,b), gamma [degree]: 90.025
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 409455 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2413423
PW_GRID| Information for grid number 41
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3217E-02 Volume (a.u.^3) 32419.6503
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 42
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32419.6503
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 43
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8686E-01 Volume (a.u.^3) 32419.6503
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 44
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5066 Volume (a.u.^3) 32419.6503
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 41
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 42
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 43
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 44
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.3 0.00008878 -14340.6332660728 -1.43E+04
2 OT LS 0.45E-01 5.7 -14340.6108568926
3 OT CG 0.45E-01 13.5 0.00007556 -14340.6285333951 4.73E-03
4 OT LS 0.13E-01 5.7 -14340.6224785569
5 OT CG 0.13E-01 13.2 0.00007262 -14340.6269795941 1.55E-03
6 OT LS 0.34E-02 5.6 -14340.6253624021
7 OT CG 0.34E-02 13.1 0.00007188 -14340.6265501232 4.29E-04
8 OT LS 0.91E-03 5.6 -14340.6261165535
9 OT CG 0.91E-03 13.2 0.00007168 -14340.6264340121 1.16E-04
10 OT LS 0.24E-03 5.7 -14340.6263176138
11 OT CG 0.24E-03 13.2 0.00007162 -14340.6264027717 3.12E-05
12 OT LS 0.66E-04 5.8 -14340.6263715107
13 OT CG 0.66E-04 13.2 0.00007161 -14340.6263943765 8.40E-06
14 OT LS 0.18E-04 5.6 -14340.6263859799
15 OT CG 0.18E-04 13.1 0.00007160 -14340.6263921212 2.26E-06
16 OT LS 0.47E-05 5.6 -14340.6263898659
17 OT CG 0.47E-05 13.1 0.00007160 -14340.6263915154 6.06E-07
18 OT LS 0.13E-05 5.6 -14340.6263909096
19 OT CG 0.13E-05 13.1 0.00007160 -14340.6263913527 1.63E-07
20 OT LS 0.34E-06 5.7 -14340.6263911900
21 OT CG 0.34E-06 13.5 0.00007160 -14340.6263913090 4.37E-08
22 OT LS 0.92E-07 5.6 -14340.6263912653
23 OT CG 0.92E-07 13.3 0.00007160 -14340.6263912973 1.17E-08
24 OT LS 0.25E-07 5.6 -14340.6263912855
25 OT CG 0.25E-07 13.2 0.00007160 -14340.6263912941 3.16E-09
26 OT LS 0.66E-08 5.6 -14340.6263912910
27 OT CG 0.66E-08 13.1 0.00007160 -14340.6263912933 8.48E-10
28 OT LS 0.18E-08 5.6 -14340.6263912924
29 OT CG 0.18E-08 13.2 0.00007160 -14340.6263912930 2.27E-10
30 OT LS 0.48E-09 5.7 -14340.6263912928
31 OT CG 0.48E-09 13.3 0.00007160 -14340.6263912930 6.00E-11
32 OT LS 0.13E-09 5.7 -14340.6263912929
33 OT CG 0.13E-09 13.2 0.00007160 -14340.6263912930 1.82E-11
34 OT LS 0.35E-10 5.7 -14340.6263912929
35 OT CG 0.35E-10 13.1 0.00007160 -14340.6263912930 5.46E-12
36 OT LS 0.71E-10 5.6 -14340.6263912929
37 OT CG 0.71E-10 13.1 0.00007160 -14340.6263912929 1.09E-11
38 OT LS 0.23E-10 5.6 -14340.6263912929
39 OT CG 0.23E-10 13.3 0.00007160 -14340.6263912929 0.00E+00
40 OT LS 0.45E-10 5.8 -14340.6263912929
41 OT CG 0.45E-10 13.3 0.00007160 -14340.6263912929 7.28E-12
42 OT LS 0.90E-10 5.6 -14340.6263912929
43 OT CG 0.90E-10 13.2 0.00007160 -14340.6263912929 1.09E-11
44 OT LS 0.28E-10 5.6 -14340.6263912929
45 OT CG 0.28E-10 13.2 0.00007160 -14340.6263912929 1.82E-12
46 OT LS 0.55E-10 5.6 -14340.6263912929
47 OT CG 0.55E-10 13.1 0.00007160 -14340.6263912929 9.09E-12
48 OT LS 0.18E-10 5.6 -14340.6263912929
49 OT CG 0.18E-10 13.2 0.00007160 -14340.6263912929 -1.82E-12
50 OT LS 0.36E-10 5.6 -14340.6263912929
51 OT CG 0.36E-10 13.3 0.00007160 -14340.6263912929 7.28E-12
52 OT LS 0.71E-10 5.7 -14340.6263912929
53 OT CG 0.71E-10 13.2 0.00007160 -14340.6263912929 9.09E-12
54 OT LS 0.19E-10 5.6 -14340.6263912929
55 OT CG 0.19E-10 13.1 0.00007160 -14340.6263912929 3.64E-12
56 OT LS 0.38E-10 5.6 -14340.6263912929
57 OT CG 0.38E-10 14.4 0.00007160 -14340.6263912929 3.64E-12
58 OT LS 0.75E-10 5.6 -14340.6263912929
59 OT CG 0.75E-10 13.1 0.00007160 -14340.6263912929 1.09E-11
60 OT LS 0.21E-10 5.6 -14340.6263912929
61 OT CG 0.21E-10 13.2 0.00007160 -14340.6263912929 3.64E-12
62 OT LS 0.42E-10 5.8 -14340.6263912929
63 OT CG 0.42E-10 13.1 0.00007160 -14340.6263912929 3.64E-12
64 OT LS 0.84E-10 5.6 -14340.6263912929
65 OT CG 0.84E-10 13.1 0.00007160 -14340.6263912929 9.09E-12
66 OT LS 0.22E-10 5.6 -14340.6263912929
67 OT CG 0.22E-10 13.2 0.00007160 -14340.6263912929 3.64E-12
68 OT LS 0.44E-10 5.6 -14340.6263912929
69 OT CG 0.44E-10 15.1 0.00007160 -14340.6263912929 7.28E-12
70 OT LS 0.16E-10 5.6 -14340.6263912929
71 OT CG 0.16E-10 15.1 0.00007160 -14340.6263912929 -1.82E-12
72 OT LS 0.31E-10 5.6 -14340.6263912929
73 OT CG 0.31E-10 13.1 0.00007160 -14340.6263912929 5.46E-12
74 OT LS 0.63E-10 5.6 -14340.6263912928
75 OT CG 0.63E-10 15.1 0.00007160 -14340.6263912928 9.09E-12
76 OT LS 0.18E-10 5.6 -14340.6263912928
77 OT CG 0.18E-10 13.1 0.00007160 -14340.6263912928 1.82E-12
78 OT LS 0.36E-10 5.7 -14340.6263912928
79 OT CG 0.36E-10 13.1 0.00007160 -14340.6263912928 3.64E-12
80 OT LS 0.71E-10 5.8 -14340.6263912928
81 OT CG 0.71E-10 13.1 0.00007160 -14340.6263912928 9.09E-12
82 OT LS 0.17E-10 5.6 -14340.6263912928
83 OT CG 0.17E-10 13.2 0.00007160 -14340.6263912928 3.64E-12
84 OT LS 0.69E-10 5.7 -14340.6263912928
85 OT CG 0.69E-10 13.1 0.00007160 -14340.6263912928 7.28E-12
86 OT LS 0.16E-10 5.6 -14340.6263912928
87 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912928 3.64E-12
88 OT LS 0.32E-10 5.8 -14340.6263912928
89 OT CG 0.32E-10 13.3 0.00007160 -14340.6263912928 3.64E-12
90 OT LS 0.64E-10 5.6 -14340.6263912928
91 OT CG 0.64E-10 13.1 0.00007160 -14340.6263912928 7.28E-12
92 OT LS 0.17E-10 5.6 -14340.6263912928
93 OT CG 0.17E-10 13.1 0.00007160 -14340.6263912928 1.82E-12
94 OT LS 0.33E-10 5.7 -14340.6263912928
95 OT CG 0.33E-10 13.1 0.00007160 -14340.6263912928 5.46E-12
96 OT LS 0.67E-10 5.6 -14340.6263912928
97 OT CG 0.67E-10 13.1 0.00007160 -14340.6263912928 9.09E-12
98 OT LS 0.20E-10 5.7 -14340.6263912928
99 OT CG 0.20E-10 13.4 0.00007160 -14340.6263912928 0.00E+00
100 OT LS 0.40E-10 5.6 -14340.6263912928
101 OT CG 0.40E-10 13.2 0.00007160 -14340.6263912928 7.28E-12
102 OT LS 0.81E-10 5.6 -14340.6263912928
103 OT CG 0.81E-10 13.1 0.00007160 -14340.6263912928 1.09E-11
104 OT LS 0.22E-10 5.7 -14340.6263912928
105 OT CG 0.22E-10 13.1 0.00007160 -14340.6263912928 0.00E+00
106 OT LS 0.44E-10 5.6 -14340.6263912928
107 OT CG 0.44E-10 13.2 0.00007160 -14340.6263912928 7.28E-12
108 OT LS 0.88E-10 5.6 -14340.6263912928
109 OT CG 0.88E-10 13.4 0.00007160 -14340.6263912927 1.27E-11
110 OT LS 0.24E-10 5.6 -14340.6263912927
111 OT CG 0.24E-10 13.1 0.00007160 -14340.6263912927 1.82E-12
112 OT LS 0.49E-10 5.6 -14340.6263912927
113 OT CG 0.49E-10 13.1 0.00007160 -14340.6263912927 5.46E-12
114 OT LS 0.97E-10 5.6 -14340.6263912927
115 OT CG 0.97E-10 14.4 0.00007160 -14340.6263912927 1.46E-11
116 OT LS 0.27E-10 5.6 -14340.6263912927
117 OT CG 0.27E-10 13.3 0.00007160 -14340.6263912927 3.64E-12
118 OT LS 0.55E-10 5.7 -14340.6263912927
119 OT CG 0.55E-10 14.9 0.00007160 -14340.6263912927 7.28E-12
120 OT LS 0.25E-10 5.6 -14340.6263912927
121 OT CG 0.25E-10 13.1 0.00007160 -14340.6263912927 1.82E-12
122 OT LS 0.49E-10 5.6 -14340.6263912927
123 OT CG 0.49E-10 13.1 0.00007160 -14340.6263912927 5.46E-12
124 OT LS 0.14E-10 5.6 -14340.6263912927
125 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912927 3.64E-12
126 OT LS 0.56E-10 5.8 -14340.6263912927
127 OT CG 0.56E-10 13.2 0.00007160 -14340.6263912927 5.46E-12
128 OT LS 0.14E-10 5.7 -14340.6263912927
129 OT CG 0.14E-10 13.5 0.00007160 -14340.6263912927 3.64E-12
130 OT LS 0.29E-10 6.9 -14340.6263912927
131 OT CG 0.29E-10 14.5 0.00007160 -14340.6263912927 3.64E-12
132 OT LS 0.57E-10 5.6 -14340.6263912927
133 OT CG 0.57E-10 13.1 0.00007160 -14340.6263912927 5.46E-12
134 OT LS 0.17E-10 5.6 -14340.6263912927
135 OT CG 0.17E-10 13.2 0.00007160 -14340.6263912927 0.00E+00
136 OT LS 0.33E-10 5.7 -14340.6263912927
137 OT CG 0.33E-10 13.2 0.00007160 -14340.6263912927 9.09E-12
138 OT LS 0.15E-10 5.7 -14340.6263912927
139 OT CG 0.15E-10 13.1 0.00007160 -14340.6263912927 0.00E+00
140 OT LS 0.30E-10 5.6 -14340.6263912927
141 OT CG 0.30E-10 13.1 0.00007160 -14340.6263912927 3.64E-12
142 OT LS 0.60E-10 5.6 -14340.6263912927
143 OT CG 0.60E-10 13.1 0.00007160 -14340.6263912927 7.28E-12
144 OT LS 0.18E-10 5.6 -14340.6263912927
145 OT CG 0.18E-10 14.9 0.00007160 -14340.6263912927 3.64E-12
146 OT LS 0.37E-10 5.6 -14340.6263912927
147 OT CG 0.37E-10 13.3 0.00007160 -14340.6263912927 5.46E-12
148 OT LS 0.14E-10 5.7 -14340.6263912927
149 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912927 0.00E+00
150 OT LS 0.28E-10 5.6 -14340.6263912927
151 OT CG 0.28E-10 13.1 0.00007160 -14340.6263912927 3.64E-12
152 OT LS 0.56E-10 5.6 -14340.6263912927
153 OT CG 0.56E-10 13.1 0.00007160 -14340.6263912926 5.46E-12
154 OT LS 0.14E-10 5.6 -14340.6263912926
155 OT CG 0.14E-10 13.4 0.00007160 -14340.6263912926 1.82E-12
156 OT LS 0.28E-10 5.6 -14340.6263912926
157 OT CG 0.28E-10 13.2 0.00007160 -14340.6263912926 3.64E-12
158 OT LS 0.56E-10 5.6 -14340.6263912926
159 OT CG 0.56E-10 13.1 0.00007160 -14340.6263912926 9.09E-12
160 OT LS 0.14E-10 5.6 -14340.6263912926
161 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912926 0.00E+00
162 OT LS 0.28E-10 5.6 -14340.6263912926
163 OT CG 0.28E-10 13.1 0.00007160 -14340.6263912926 3.64E-12
164 OT LS 0.57E-10 5.6 -14340.6263912926
165 OT CG 0.57E-10 13.2 0.00007160 -14340.6263912926 7.28E-12
166 OT LS 0.13E-10 7.3 -14340.6263912926
167 OT CG 0.13E-10 13.3 0.00007160 -14340.6263912926 3.64E-12
168 OT LS 0.26E-10 5.7 -14340.6263912926
169 OT CG 0.26E-10 13.1 0.00007160 -14340.6263912926 3.64E-12
170 OT LS 0.52E-10 5.6 -14340.6263912926
171 OT CG 0.52E-10 13.1 0.00007160 -14340.6263912926 9.09E-12
172 OT LS 0.16E-10 7.3 -14340.6263912926
173 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912926 0.00E+00
174 OT LS 0.32E-10 5.6 -14340.6263912926
175 OT CG 0.32E-10 13.2 0.00007160 -14340.6263912926 1.82E-12
176 OT LS 0.64E-10 5.6 -14340.6263912926
177 OT CG 0.64E-10 13.1 0.00007160 -14340.6263912926 7.28E-12
178 OT LS 0.17E-10 5.6 -14340.6263912926
179 OT CG 0.17E-10 13.1 0.00007160 -14340.6263912926 5.46E-12
180 OT LS 0.33E-10 5.6 -14340.6263912926
181 OT CG 0.33E-10 13.5 0.00007160 -14340.6263912926 1.82E-12
182 OT LS 0.66E-10 5.6 -14340.6263912926
183 OT CG 0.66E-10 14.9 0.00007160 -14340.6263912926 9.09E-12
184 OT LS 0.16E-10 5.7 -14340.6263912926
185 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912926 1.82E-12
186 OT LS 0.32E-10 5.7 -14340.6263912926
187 OT CG 0.32E-10 13.3 0.00007160 -14340.6263912926 7.28E-12
188 OT LS 0.65E-10 5.6 -14340.6263912926
189 OT CG 0.65E-10 13.1 0.00007160 -14340.6263912926 5.46E-12
190 OT LS 0.16E-10 5.6 -14340.6263912926
191 OT CG 0.16E-10 13.0 0.00007160 -14340.6263912926 1.82E-12
192 OT LS 0.31E-10 7.2 -14340.6263912926
193 OT CG 0.31E-10 13.2 0.00007160 -14340.6263912926 3.64E-12
194 OT LS 0.63E-10 5.7 -14340.6263912926
195 OT CG 0.63E-10 13.1 0.00007160 -14340.6263912926 9.09E-12
196 OT LS 0.20E-10 5.7 -14340.6263912925
197 OT CG 0.20E-10 13.1 0.00007160 -14340.6263912925 1.82E-12
198 OT LS 0.40E-10 5.6 -14340.6263912925
199 OT CG 0.40E-10 13.0 0.00007160 -14340.6263912925 3.64E-12
200 OT LS 0.80E-10 5.6 -14340.6263912925
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995114795 0.0004885205
Core density on regular grids: 3583.9999683004 -0.0000316996
Total charge density on r-space grids: 0.0004568209
Total charge density g-space grids: 0.0004568209
Overlap energy of the core charge distribution: 0.00003280290873
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.91171681023843
Hartree energy: 2735.84701367071375
Exchange-correlation energy: -2446.77023862733267
Dispersion energy: -3.54477822640550
DFT+U energy: 20.39431176211978
Total energy: -14340.62639129253694
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000146962
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379698 5.379699 0.240603 -0.000000
2 Cu 1 5.380760 5.380760 0.238480 -0.000000
3 Cu 1 5.380823 5.380823 0.238353 -0.000000
4 Cu 1 5.382516 5.382516 0.234969 -0.000000
5 O 2 3.234863 3.234862 -0.469725 0.000000
6 O 2 3.238512 3.238512 -0.477024 0.000000
7 Cu 1 5.381635 5.381635 0.236731 0.000000
8 Cu 1 5.380744 5.380744 0.238511 0.000000
9 Cu 1 5.383103 5.383103 0.233795 -0.000000
10 Cu 1 5.377862 5.377862 0.244276 -0.000000
11 O 2 3.237383 3.237383 -0.474766 0.000000
12 O 2 3.235880 3.235880 -0.471761 0.000000
13 Cu 1 5.380273 5.380273 0.239453 0.000000
14 Cu 1 5.387504 5.387504 0.224992 -0.000000
15 Cu 1 5.380319 5.380319 0.239362 -0.000000
16 Cu 1 5.382722 5.382722 0.234557 -0.000000
17 O 2 3.235650 3.235650 -0.471299 0.000000
18 O 2 3.233316 3.233316 -0.466633 0.000000
19 Cu 1 5.379821 5.379821 0.240358 -0.000000
20 Cu 1 5.386604 5.386604 0.226791 0.000000
21 Cu 1 5.381391 5.381391 0.237217 -0.000000
22 Cu 1 5.382920 5.382920 0.234159 -0.000000
23 O 2 3.235419 3.235419 -0.470838 0.000000
24 O 2 3.234891 3.234891 -0.469782 0.000000
25 Cu 1 5.382448 5.382448 0.235105 -0.000000
26 Cu 1 5.385908 5.385908 0.228185 -0.000000
27 Cu 1 5.379996 5.379996 0.240008 -0.000000
28 Cu 1 5.381756 5.381756 0.236488 0.000000
29 O 2 3.236412 3.236412 -0.472823 0.000000
30 O 2 3.237972 3.237972 -0.475945 0.000000
31 Cu 1 5.382996 5.382996 0.234008 -0.000000
32 Cu 1 5.382364 5.382364 0.235273 -0.000000
33 Cu 1 5.382736 5.382736 0.234528 -0.000000
34 Cu 1 5.380943 5.380943 0.238113 -0.000000
35 O 2 3.239205 3.239205 -0.478411 0.000000
36 O 2 3.237462 3.237462 -0.474923 0.000000
37 Cu 1 5.383773 5.383773 0.232455 -0.000000
38 Cu 1 5.384022 5.384022 0.231955 -0.000000
39 Cu 1 5.376674 5.376675 0.246651 -0.000000
40 Cu 1 5.384520 5.384520 0.230959 -0.000000
41 O 2 3.235111 3.235111 -0.470221 0.000000
42 O 2 3.236031 3.236031 -0.472062 0.000000
43 Cu 1 5.384995 5.384995 0.230009 -0.000000
44 Cu 1 5.387949 5.387949 0.224102 -0.000000
45 Cu 1 5.377514 5.377514 0.244972 -0.000000
46 Cu 1 5.385849 5.385849 0.228303 -0.000000
47 O 2 3.235234 3.235234 -0.470468 0.000000
48 O 2 3.235911 3.235911 -0.471821 0.000000
49 Cu 1 5.385350 5.385351 0.229299 -0.000000
50 Cu 1 5.383302 5.383302 0.233397 -0.000000
51 Cu 1 5.380379 5.380379 0.239243 -0.000000
52 Cu 1 5.383378 5.383378 0.233243 0.000000
53 O 2 3.233910 3.233910 -0.467819 0.000000
54 O 2 3.237472 3.237472 -0.474944 0.000000
55 Cu 1 5.386499 5.386500 0.227001 -0.000000
56 Cu 1 5.380782 5.380782 0.238436 -0.000000
57 Cu 1 5.382537 5.382537 0.234927 -0.000000
58 Cu 1 5.379615 5.379615 0.240770 -0.000000
59 O 2 3.233921 3.233920 -0.467841 0.000000
60 O 2 3.240204 3.240204 -0.480407 0.000000
61 Cu 1 5.381773 5.381773 0.236454 -0.000000
62 Cu 1 5.382343 5.382343 0.235313 -0.000000
63 Cu 1 5.380015 5.380015 0.239969 0.000000
64 Cu 1 5.381498 5.381499 0.237003 -0.000000
65 O 2 3.236538 3.236538 -0.473076 0.000000
66 O 2 3.238355 3.238355 -0.476710 0.000000
67 Cu 1 5.383380 5.383380 0.233239 -0.000000
68 Cu 1 5.384237 5.384237 0.231525 -0.000000
69 Cu 1 5.374263 5.374263 0.251475 -0.000000
70 Cu 1 5.380674 5.380674 0.238651 0.000000
71 O 2 3.239591 3.239591 -0.479182 0.000000
72 O 2 3.239067 3.239067 -0.478133 0.000000
73 Cu 1 5.377944 5.377944 0.244113 -0.000000
74 Cu 1 5.383466 5.383467 0.233067 -0.000000
75 Cu 1 5.381900 5.381900 0.236201 -0.000000
76 Cu 1 5.381718 5.381718 0.236564 -0.000000
77 O 2 3.236394 3.236394 -0.472789 0.000000
78 O 2 3.239469 3.239469 -0.478938 0.000000
79 Cu 1 5.382574 5.382574 0.234851 -0.000000
80 Cu 1 5.384706 5.384706 0.230589 0.000000
81 Cu 1 5.380335 5.380335 0.239330 -0.000000
82 Cu 1 5.381848 5.381848 0.236304 -0.000000
83 O 2 3.237478 3.237478 -0.474957 0.000000
84 O 2 3.238535 3.238535 -0.477070 -0.000000
85 Cu 1 5.380287 5.380287 0.239426 0.000000
86 Cu 1 5.384146 5.384146 0.231708 0.000000
87 Cu 1 5.382696 5.382696 0.234609 -0.000000
88 Cu 1 5.377763 5.377763 0.244474 -0.000000
89 O 2 3.233201 3.233201 -0.466401 0.000000
90 O 2 3.235964 3.235964 -0.471928 0.000000
91 Cu 1 5.381633 5.381633 0.236734 0.000000
92 Cu 1 5.382590 5.382590 0.234820 0.000000
93 Cu 1 5.380939 5.380939 0.238123 -0.000000
94 Cu 1 5.380424 5.380425 0.239151 -0.000000
95 O 2 3.234538 3.234538 -0.469075 0.000000
96 O 2 3.235786 3.235786 -0.471571 0.000000
97 Cu 1 5.380089 5.380089 0.239823 -0.000000
98 Cu 1 5.383132 5.383132 0.233736 0.000000
99 Cu 1 5.382581 5.382581 0.234838 -0.000000
100 Cu 1 5.380288 5.380288 0.239423 -0.000000
101 O 2 3.236602 3.236602 -0.473203 0.000000
102 O 2 3.236791 3.236791 -0.473582 0.000000
103 Cu 1 5.384801 5.384801 0.230398 -0.000000
104 Cu 1 5.382221 5.382221 0.235559 -0.000000
105 Cu 1 5.378698 5.378698 0.242604 0.000000
106 Cu 1 5.379634 5.379634 0.240733 -0.000000
107 O 2 3.237587 3.237587 -0.475174 0.000000
108 O 2 3.239070 3.239070 -0.478140 0.000000
109 Cu 1 5.381990 5.381990 0.236020 -0.000000
110 Cu 1 5.384227 5.384227 0.231546 -0.000000
111 Cu 1 5.383132 5.383132 0.233736 -0.000000
112 Cu 1 5.380660 5.380660 0.238680 -0.000000
113 O 2 3.237466 3.237466 -0.474931 0.000000
114 O 2 3.236967 3.236967 -0.473935 0.000000
115 Cu 1 5.383730 5.383730 0.232541 -0.000000
116 Cu 1 5.385957 5.385957 0.228086 -0.000000
117 Cu 1 5.380263 5.380263 0.239474 -0.000000
118 Cu 1 5.380549 5.380549 0.238902 0.000000
119 O 2 3.235582 3.235582 -0.471165 0.000000
120 O 2 3.234721 3.234721 -0.469442 0.000000
121 Cu 1 5.379966 5.379966 0.240068 -0.000000
122 Cu 1 5.378070 5.378070 0.243861 0.000000
123 Cu 1 5.380885 5.380885 0.238230 0.000000
124 Cu 1 5.383735 5.383735 0.232530 0.000000
125 O 2 3.238689 3.238689 -0.477378 -0.000000
126 O 2 3.240191 3.240191 -0.480382 0.000000
127 Cu 1 5.380805 5.380805 0.238390 -0.000000
128 Cu 1 5.380385 5.380385 0.239231 -0.000000
129 Cu 1 5.380700 5.380700 0.238601 -0.000000
130 Cu 1 5.383194 5.383194 0.233612 -0.000000
131 O 2 3.242509 3.242509 -0.485018 0.000000
132 O 2 3.239358 3.239358 -0.478717 0.000000
133 Cu 1 5.379523 5.379523 0.240953 0.000000
134 Cu 1 5.382224 5.382224 0.235553 -0.000000
135 Cu 1 5.379137 5.379137 0.241725 -0.000000
136 Cu 1 5.381929 5.381929 0.236141 -0.000000
137 O 2 3.237463 3.237463 -0.474926 0.000000
138 O 2 3.238456 3.238456 -0.476912 0.000000
139 Cu 1 5.382464 5.382464 0.235073 0.000000
140 Cu 1 5.381811 5.381811 0.236377 0.000000
141 Cu 1 5.377342 5.377342 0.245316 -0.000000
142 Cu 1 5.383510 5.383510 0.232981 -0.000000
143 O 2 3.235743 3.235743 -0.471487 -0.000000
144 O 2 3.240759 3.240759 -0.481519 0.000000
145 Cu 1 5.381670 5.381670 0.236661 -0.000000
146 Cu 1 5.382069 5.382069 0.235862 -0.000000
147 Cu 1 5.382228 5.382228 0.235544 -0.000000
148 Cu 1 5.387507 5.387507 0.224985 0.000000
149 O 2 3.239109 3.239109 -0.478218 0.000000
150 O 2 3.232474 3.232473 -0.464947 0.000000
151 Cu 1 5.384216 5.384216 0.231568 -0.000000
152 Cu 1 5.378750 5.378750 0.242500 -0.000000
153 Cu 1 5.382508 5.382508 0.234983 -0.000000
154 Cu 1 5.385260 5.385260 0.229481 -0.000000
155 O 2 3.238694 3.238694 -0.477387 0.000000
156 O 2 3.233173 3.233173 -0.466346 0.000000
157 Cu 1 5.384285 5.384285 0.231430 0.000000
158 Cu 1 5.383502 5.383502 0.232996 -0.000000
159 Cu 1 5.379826 5.379826 0.240348 -0.000000
160 Cu 1 5.381950 5.381950 0.236099 -0.000000
161 O 2 3.234228 3.234228 -0.468457 0.000000
162 O 2 3.233543 3.233543 -0.467085 0.000000
163 Cu 1 5.380396 5.380396 0.239208 -0.000000
164 Cu 1 5.383638 5.383638 0.232725 0.000000
165 Cu 1 5.376429 5.376429 0.247143 -0.000000
166 Cu 1 5.383887 5.383887 0.232226 -0.000000
167 O 2 3.238682 3.238682 -0.477363 0.000000
168 O 2 3.236532 3.236532 -0.473065 0.000000
169 Cu 1 5.384173 5.384173 0.231654 -0.000000
170 Cu 1 5.383430 5.383431 0.233139 -0.000000
171 Cu 1 5.378518 5.378518 0.242964 0.000000
172 Cu 1 5.381242 5.381242 0.237516 -0.000000
173 O 2 3.235925 3.235925 -0.471851 0.000000
174 O 2 3.235543 3.235543 -0.471087 0.000000
175 Cu 1 5.381634 5.381634 0.236731 0.000000
176 Cu 1 5.382973 5.382973 0.234055 -0.000000
177 Cu 1 5.384499 5.384499 0.231002 0.000000
178 Cu 1 5.381818 5.381818 0.236364 -0.000000
179 O 2 3.239329 3.239329 -0.478657 0.000000
180 O 2 3.238037 3.238037 -0.476074 -0.000000
181 Cu 1 5.384280 5.384280 0.231440 -0.000000
182 Cu 1 5.385328 5.385328 0.229344 -0.000000
183 Cu 1 5.383181 5.383181 0.233639 -0.000000
184 Cu 1 5.383682 5.383682 0.232635 0.000000
185 O 2 3.237864 3.237864 -0.475727 0.000000
186 O 2 3.233578 3.233578 -0.467155 0.000000
187 Cu 1 5.380612 5.380612 0.238777 -0.000000
188 Cu 1 5.382758 5.382758 0.234485 0.000000
189 Cu 1 5.377626 5.377626 0.244748 -0.000000
190 Cu 1 5.382642 5.382642 0.234717 -0.000000
191 O 2 3.239061 3.239061 -0.478121 0.000000
192 O 2 3.235578 3.235577 -0.471155 0.000000
193 Cu 1 5.387488 5.387488 0.225025 -0.000000
194 Cu 1 5.386205 5.386205 0.227590 -0.000000
195 Cu 1 5.383249 5.383249 0.233502 -0.000000
196 Cu 1 5.379494 5.379494 0.241013 -0.000000
197 O 2 3.232657 3.232657 -0.465314 0.000000
198 O 2 3.233849 3.233849 -0.467699 0.000000
199 Cu 1 5.379997 5.379997 0.240006 -0.000000
200 Cu 1 5.383060 5.383060 0.233880 0.000000
201 Cu 1 5.383429 5.383429 0.233142 0.000000
202 Cu 1 5.381187 5.381187 0.237625 -0.000000
203 O 2 3.234768 3.234768 -0.469535 0.000000
204 O 2 3.234966 3.234966 -0.469932 0.000000
205 Cu 1 5.381464 5.381465 0.237071 -0.000000
206 Cu 1 5.382689 5.382689 0.234623 -0.000000
207 Cu 1 5.381994 5.381995 0.236011 -0.000000
208 Cu 1 5.380976 5.380976 0.238048 -0.000000
209 O 2 3.237434 3.237434 -0.474867 0.000000
210 O 2 3.234927 3.234927 -0.469854 0.000000
211 Cu 1 5.380708 5.380708 0.238584 -0.000000
212 Cu 1 5.383060 5.383060 0.233880 0.000000
213 Cu 1 5.379882 5.379882 0.240235 -0.000000
214 Cu 1 5.381958 5.381958 0.236084 -0.000000
215 O 2 3.233416 3.233416 -0.466832 0.000000
216 O 2 3.233592 3.233592 -0.467185 0.000000
217 Cu 1 5.379752 5.379752 0.240495 0.000000
218 Cu 1 5.382030 5.382030 0.235941 -0.000000
219 Cu 1 5.379086 5.379086 0.241827 -0.000000
220 Cu 1 5.383213 5.383213 0.233573 -0.000000
221 O 2 3.238368 3.238368 -0.476735 0.000000
222 O 2 3.240740 3.240740 -0.481480 0.000000
223 Cu 1 5.382133 5.382133 0.235735 -0.000000
224 Cu 1 5.383360 5.383360 0.233280 0.000000
225 Cu 1 5.382560 5.382560 0.234880 -0.000000
226 Cu 1 5.383854 5.383854 0.232293 0.000000
227 O 2 3.236014 3.236014 -0.472028 0.000000
228 O 2 3.237001 3.237001 -0.474002 0.000000
229 Cu 1 5.381225 5.381225 0.237550 -0.000000
230 Cu 1 5.382280 5.382280 0.235440 -0.000000
231 Cu 1 5.379227 5.379227 0.241545 -0.000000
232 Cu 1 5.383640 5.383640 0.232719 0.000000
233 O 2 3.239286 3.239286 -0.478572 0.000000
234 O 2 3.235836 3.235836 -0.471672 0.000000
235 Cu 1 5.377937 5.377937 0.244126 -0.000000
236 Cu 1 5.382384 5.382384 0.235232 0.000000
237 Cu 1 5.380640 5.380640 0.238721 0.000000
238 Cu 1 5.381942 5.381942 0.236117 -0.000000
239 O 2 3.238648 3.238648 -0.477296 0.000000
240 O 2 3.238337 3.238337 -0.476674 0.000000
241 Cu 1 5.377838 5.377838 0.244323 0.000000
242 Cu 1 5.382978 5.382978 0.234045 -0.000000
243 Cu 1 5.380679 5.380679 0.238642 -0.000000
244 Cu 1 5.386165 5.386165 0.227669 -0.000000
245 O 2 3.238911 3.238911 -0.477822 0.000000
246 O 2 3.233730 3.233730 -0.467460 0.000000
247 Cu 1 5.379460 5.379460 0.241081 0.000000
248 Cu 1 5.379506 5.379506 0.240989 -0.000000
249 Cu 1 5.381244 5.381244 0.237512 -0.000000
250 Cu 1 5.383966 5.383966 0.232068 -0.000000
251 O 2 3.236155 3.236155 -0.472309 0.000000
252 O 2 3.236809 3.236808 -0.473617 0.000000
253 Cu 1 5.384787 5.384787 0.230426 -0.000000
254 Cu 1 5.382921 5.382921 0.234159 0.000000
255 Cu 1 5.380556 5.380556 0.238889 0.000000
256 Cu 1 5.379612 5.379612 0.240776 -0.000000
257 O 2 3.233157 3.233157 -0.466314 0.000000
258 O 2 3.236077 3.236077 -0.472154 0.000000
259 Cu 1 5.382428 5.382428 0.235144 -0.000000
260 Cu 1 5.383437 5.383437 0.233125 -0.000000
261 Cu 1 5.380209 5.380209 0.239581 0.000000
262 Cu 1 5.382015 5.382015 0.235970 0.000000
263 O 2 3.237196 3.237196 -0.474392 0.000000
264 O 2 3.234934 3.234934 -0.469868 0.000000
265 Cu 1 5.379451 5.379451 0.241098 -0.000000
266 Cu 1 5.389353 5.389353 0.221295 0.000000
267 Cu 1 5.382398 5.382398 0.235204 -0.000000
268 Cu 1 5.376642 5.376642 0.246717 0.000000
269 O 2 3.232982 3.232982 -0.465965 0.000000
270 O 2 3.234401 3.234401 -0.468802 0.000000
271 Cu 1 5.382194 5.382194 0.235611 0.000000
272 Cu 1 5.384506 5.384506 0.230988 -0.000000
273 Cu 1 5.383329 5.383329 0.233342 0.000000
274 Cu 1 5.380037 5.380037 0.239926 -0.000000
275 O 2 3.235337 3.235337 -0.470675 0.000000
276 O 2 3.237949 3.237949 -0.475898 0.000000
277 Cu 1 5.384614 5.384614 0.230772 -0.000000
278 Cu 1 5.385453 5.385453 0.229094 0.000000
279 Cu 1 5.382687 5.382687 0.234626 -0.000000
280 Cu 1 5.379110 5.379110 0.241780 -0.000000
281 O 2 3.234257 3.234257 -0.468513 0.000000
282 O 2 3.232619 3.232619 -0.465239 0.000000
283 Cu 1 5.382496 5.382496 0.235008 -0.000000
284 Cu 1 5.384351 5.384351 0.231298 -0.000000
285 Cu 1 5.383077 5.383077 0.233847 -0.000000
286 Cu 1 5.379455 5.379455 0.241091 -0.000000
287 O 2 3.232159 3.232159 -0.464319 0.000000
288 O 2 3.237058 3.237058 -0.474115 0.000000
289 Cu 1 5.381569 5.381569 0.236861 -0.000000
290 Cu 1 5.385093 5.385093 0.229814 -0.000000
291 Cu 1 5.385366 5.385366 0.229268 0.000000
292 Cu 1 5.384743 5.384743 0.230515 -0.000000
293 O 2 3.232916 3.232916 -0.465832 0.000000
294 O 2 3.234111 3.234110 -0.468221 0.000000
295 Cu 1 5.381544 5.381545 0.236911 -0.000000
296 Cu 1 5.383224 5.383224 0.233552 -0.000000
297 Cu 1 5.381895 5.381895 0.236210 -0.000000
298 Cu 1 5.380872 5.380872 0.238256 -0.000000
299 O 2 3.233101 3.233101 -0.466202 0.000000
300 O 2 3.238287 3.238287 -0.476575 -0.000000
301 Cu 1 5.379440 5.379440 0.241121 -0.000000
302 Cu 1 5.385675 5.385676 0.228649 -0.000000
303 Cu 1 5.379195 5.379195 0.241611 -0.000000
304 Cu 1 5.382344 5.382344 0.235311 -0.000000
305 O 2 3.234927 3.234927 -0.469854 0.000000
306 O 2 3.234659 3.234659 -0.469317 0.000000
307 Cu 1 5.383690 5.383691 0.232619 -0.000000
308 Cu 1 5.387565 5.387565 0.224869 -0.000000
309 Cu 1 5.382957 5.382957 0.234085 -0.000000
310 Cu 1 5.380117 5.380117 0.239766 -0.000000
311 O 2 3.234016 3.234016 -0.468032 0.000000
312 O 2 3.233905 3.233905 -0.467810 0.000000
313 Cu 1 5.379421 5.379421 0.241158 -0.000000
314 Cu 1 5.383781 5.383781 0.232438 -0.000000
315 Cu 1 5.381630 5.381630 0.236740 -0.000000
316 Cu 1 5.380866 5.380866 0.238268 -0.000000
317 O 2 3.237231 3.237231 -0.474463 0.000000
318 O 2 3.239837 3.239837 -0.479674 0.000000
319 Cu 1 5.383228 5.383228 0.233543 -0.000000
320 Cu 1 5.379398 5.379398 0.241204 -0.000000
321 Cu 1 5.379383 5.379383 0.241234 -0.000000
322 Cu 1 5.381253 5.381253 0.237494 -0.000000
323 O 2 3.235941 3.235941 -0.471882 0.000000
324 O 2 3.238060 3.238060 -0.476120 0.000000
325 Cu 1 5.383339 5.383339 0.233321 -0.000000
326 Cu 1 5.383473 5.383473 0.233054 0.000000
327 Cu 1 5.379479 5.379479 0.241042 -0.000000
328 Cu 1 5.382246 5.382246 0.235508 0.000000
329 O 2 3.235834 3.235834 -0.471667 0.000000
330 O 2 3.236394 3.236394 -0.472788 0.000000
331 Cu 1 5.383958 5.383958 0.232085 -0.000000
332 Cu 1 5.384044 5.384044 0.231913 -0.000000
333 Cu 1 5.376276 5.376276 0.247448 -0.000000
334 Cu 1 5.382730 5.382730 0.234539 0.000000
335 O 2 3.235327 3.235327 -0.470655 0.000000
336 O 2 3.235754 3.235754 -0.471508 0.000000
337 Cu 1 5.383299 5.383299 0.233402 -0.000000
338 Cu 1 5.383816 5.383816 0.232368 0.000000
339 Cu 1 5.379496 5.379496 0.241007 -0.000000
340 Cu 1 5.380753 5.380753 0.238494 -0.000000
341 O 2 3.234987 3.234987 -0.469974 0.000000
342 O 2 3.235614 3.235614 -0.471227 0.000000
343 Cu 1 5.383040 5.383040 0.233919 -0.000000
344 Cu 1 5.383449 5.383449 0.233102 -0.000000
345 Cu 1 5.383413 5.383413 0.233175 0.000000
346 Cu 1 5.377741 5.377741 0.244519 -0.000000
347 O 2 3.235307 3.235307 -0.470614 0.000000
348 O 2 3.232078 3.232078 -0.464156 0.000000
349 Cu 1 5.379912 5.379912 0.240176 -0.000000
350 Cu 1 5.382268 5.382268 0.235463 0.000000
351 Cu 1 5.375120 5.375120 0.249760 0.000000
352 Cu 1 5.381258 5.381258 0.237484 -0.000000
353 O 2 3.236959 3.236959 -0.473917 0.000000
354 O 2 3.235863 3.235863 -0.471726 0.000000
355 Cu 1 5.382955 5.382955 0.234089 -0.000000
356 Cu 1 5.385533 5.385533 0.228934 -0.000000
357 Cu 1 5.381020 5.381020 0.237959 -0.000000
358 Cu 1 5.384463 5.384463 0.231075 -0.000000
359 O 2 3.235704 3.235704 -0.471407 0.000000
360 O 2 3.231814 3.231814 -0.463628 -0.000000
361 Cu 1 5.381320 5.381320 0.237361 -0.000000
362 Cu 1 5.383639 5.383638 0.232723 0.000000
363 Cu 1 5.383458 5.383458 0.233085 0.000000
364 Cu 1 5.376925 5.376925 0.246149 -0.000000
365 O 2 3.233096 3.233096 -0.466192 0.000000
366 O 2 3.236663 3.236663 -0.473327 0.000000
367 Cu 1 5.380992 5.380992 0.238017 -0.000000
368 Cu 1 5.386161 5.386160 0.227679 0.000000
369 Cu 1 5.385869 5.385869 0.228262 0.000000
370 Cu 1 5.375626 5.375626 0.248748 0.000000
371 O 2 3.235340 3.235340 -0.470681 -0.000000
372 O 2 3.230345 3.230345 -0.460689 0.000000
373 Cu 1 5.379544 5.379544 0.240912 -0.000000
374 Cu 1 5.381672 5.381672 0.236656 0.000000
375 Cu 1 5.382341 5.382341 0.235317 -0.000000
376 Cu 1 5.379582 5.379582 0.240836 -0.000000
377 O 2 3.233587 3.233587 -0.467174 0.000000
378 O 2 3.232114 3.232114 -0.464228 0.000000
379 Cu 1 5.381105 5.381105 0.237789 0.000000
380 Cu 1 5.381248 5.381248 0.237503 0.000000
381 Cu 1 5.382967 5.382967 0.234066 -0.000000
382 Cu 1 5.380175 5.380175 0.239650 -0.000000
383 O 2 3.235334 3.235334 -0.470668 0.000000
384 O 2 3.231058 3.231058 -0.462116 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 Cu 1 11.000 5.691 5.691 -0.000 -0.381
3 Cu 1 11.000 5.691 5.691 -0.000 -0.382
4 Cu 1 11.000 5.690 5.690 -0.000 -0.381
5 O 2 6.000 2.621 2.621 0.000 0.758
6 O 2 6.000 2.622 2.622 0.000 0.755
7 Cu 1 11.000 5.688 5.688 -0.000 -0.377
8 Cu 1 11.000 5.688 5.688 -0.000 -0.376
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.690 5.690 0.000 -0.380
11 O 2 6.000 2.621 2.621 0.000 0.757
12 O 2 6.000 2.622 2.622 0.000 0.756
13 Cu 1 11.000 5.687 5.687 0.000 -0.374
14 Cu 1 11.000 5.690 5.690 -0.000 -0.379
15 Cu 1 11.000 5.689 5.689 -0.000 -0.377
16 Cu 1 11.000 5.689 5.689 -0.000 -0.377
17 O 2 6.000 2.621 2.621 0.000 0.758
18 O 2 6.000 2.620 2.620 -0.000 0.759
19 Cu 1 11.000 5.689 5.689 -0.000 -0.377
20 Cu 1 11.000 5.690 5.690 -0.000 -0.380
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 Cu 1 11.000 5.689 5.689 -0.000 -0.379
23 O 2 6.000 2.621 2.621 0.000 0.758
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.690 5.690 -0.000 -0.380
26 Cu 1 11.000 5.690 5.690 -0.000 -0.380
27 Cu 1 11.000 5.692 5.692 -0.000 -0.385
28 Cu 1 11.000 5.689 5.689 0.000 -0.379
29 O 2 6.000 2.621 2.621 -0.000 0.757
30 O 2 6.000 2.623 2.623 0.000 0.754
31 Cu 1 11.000 5.691 5.691 -0.000 -0.381
32 Cu 1 11.000 5.690 5.690 -0.000 -0.381
33 Cu 1 11.000 5.690 5.690 -0.000 -0.381
34 Cu 1 11.000 5.690 5.690 -0.000 -0.380
35 O 2 6.000 2.623 2.623 -0.000 0.755
36 O 2 6.000 2.623 2.623 0.000 0.755
37 Cu 1 11.000 5.689 5.689 0.000 -0.377
38 Cu 1 11.000 5.690 5.690 -0.000 -0.380
39 Cu 1 11.000 5.689 5.689 0.000 -0.377
40 Cu 1 11.000 5.690 5.690 -0.000 -0.379
41 O 2 6.000 2.622 2.622 0.000 0.756
42 O 2 6.000 2.622 2.622 0.000 0.757
43 Cu 1 11.000 5.689 5.689 -0.000 -0.379
44 Cu 1 11.000 5.691 5.691 -0.000 -0.381
45 Cu 1 11.000 5.689 5.689 -0.000 -0.378
46 Cu 1 11.000 5.692 5.692 -0.000 -0.383
47 O 2 6.000 2.622 2.622 0.000 0.756
48 O 2 6.000 2.622 2.622 0.000 0.757
49 Cu 1 11.000 5.690 5.690 -0.000 -0.379
50 Cu 1 11.000 5.690 5.690 -0.000 -0.380
51 Cu 1 11.000 5.690 5.690 -0.000 -0.380
52 Cu 1 11.000 5.691 5.691 -0.000 -0.381
53 O 2 6.000 2.621 2.621 0.000 0.758
54 O 2 6.000 2.622 2.622 -0.000 0.757
55 Cu 1 11.000 5.691 5.691 -0.000 -0.383
56 Cu 1 11.000 5.688 5.688 -0.000 -0.377
57 Cu 1 11.000 5.689 5.689 -0.000 -0.378
58 Cu 1 11.000 5.690 5.690 -0.000 -0.380
59 O 2 6.000 2.622 2.622 0.000 0.757
60 O 2 6.000 2.622 2.622 -0.000 0.756
61 Cu 1 11.000 5.690 5.690 -0.000 -0.380
62 Cu 1 11.000 5.690 5.690 -0.000 -0.379
63 Cu 1 11.000 5.689 5.689 -0.000 -0.379
64 Cu 1 11.000 5.690 5.690 -0.000 -0.380
65 O 2 6.000 2.622 2.622 -0.000 0.755
66 O 2 6.000 2.622 2.622 -0.000 0.755
67 Cu 1 11.000 5.689 5.689 -0.000 -0.379
68 Cu 1 11.000 5.689 5.689 -0.000 -0.377
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.691 5.691 -0.000 -0.382
71 O 2 6.000 2.623 2.623 0.000 0.755
72 O 2 6.000 2.622 2.622 0.000 0.756
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.690 5.690 -0.000 -0.380
75 Cu 1 11.000 5.690 5.690 -0.000 -0.380
76 Cu 1 11.000 5.690 5.690 -0.000 -0.380
77 O 2 6.000 2.622 2.622 0.000 0.757
78 O 2 6.000 2.623 2.623 0.000 0.754
79 Cu 1 11.000 5.690 5.690 -0.000 -0.380
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.690 5.690 -0.000 -0.379
82 Cu 1 11.000 5.690 5.690 -0.000 -0.379
83 O 2 6.000 2.621 2.621 0.000 0.757
84 O 2 6.000 2.622 2.622 -0.000 0.756
85 Cu 1 11.000 5.688 5.688 0.000 -0.376
86 Cu 1 11.000 5.687 5.687 0.000 -0.374
87 Cu 1 11.000 5.689 5.689 -0.000 -0.378
88 Cu 1 11.000 5.688 5.688 -0.000 -0.377
89 O 2 6.000 2.621 2.621 0.000 0.759
90 O 2 6.000 2.621 2.621 0.000 0.757
91 Cu 1 11.000 5.689 5.689 -0.000 -0.377
92 Cu 1 11.000 5.688 5.688 0.000 -0.376
93 Cu 1 11.000 5.690 5.690 -0.000 -0.380
94 Cu 1 11.000 5.689 5.689 0.000 -0.377
95 O 2 6.000 2.621 2.621 0.000 0.758
96 O 2 6.000 2.622 2.622 0.000 0.755
97 Cu 1 11.000 5.690 5.690 0.000 -0.379
98 Cu 1 11.000 5.690 5.690 0.000 -0.380
99 Cu 1 11.000 5.690 5.690 -0.000 -0.381
100 Cu 1 11.000 5.691 5.691 -0.000 -0.382
101 O 2 6.000 2.622 2.622 0.000 0.756
102 O 2 6.000 2.623 2.623 0.000 0.754
103 Cu 1 11.000 5.691 5.691 -0.000 -0.382
104 Cu 1 11.000 5.691 5.691 -0.000 -0.382
105 Cu 1 11.000 5.690 5.690 -0.000 -0.380
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 O 2 6.000 2.623 2.623 -0.000 0.754
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.691 5.691 -0.000 -0.382
111 Cu 1 11.000 5.689 5.689 -0.000 -0.378
112 Cu 1 11.000 5.691 5.691 -0.000 -0.382
113 O 2 6.000 2.622 2.622 -0.000 0.756
114 O 2 6.000 2.622 2.622 0.000 0.755
115 Cu 1 11.000 5.689 5.689 -0.000 -0.377
116 Cu 1 11.000 5.690 5.690 -0.000 -0.380
117 Cu 1 11.000 5.690 5.690 0.000 -0.380
118 Cu 1 11.000 5.690 5.690 -0.000 -0.379
119 O 2 6.000 2.622 2.622 0.000 0.757
120 O 2 6.000 2.622 2.622 0.000 0.756
121 Cu 1 11.000 5.691 5.691 0.000 -0.383
122 Cu 1 11.000 5.691 5.691 0.000 -0.381
123 Cu 1 11.000 5.690 5.690 0.000 -0.381
124 Cu 1 11.000 5.689 5.689 0.000 -0.377
125 O 2 6.000 2.623 2.623 -0.000 0.754
126 O 2 6.000 2.624 2.624 0.000 0.753
127 Cu 1 11.000 5.690 5.690 -0.000 -0.381
128 Cu 1 11.000 5.690 5.690 -0.000 -0.380
129 Cu 1 11.000 5.690 5.690 -0.000 -0.379
130 Cu 1 11.000 5.691 5.691 -0.000 -0.381
131 O 2 6.000 2.624 2.624 -0.000 0.753
132 O 2 6.000 2.623 2.623 0.000 0.755
133 Cu 1 11.000 5.689 5.689 -0.000 -0.378
134 Cu 1 11.000 5.689 5.689 -0.000 -0.379
135 Cu 1 11.000 5.690 5.690 0.000 -0.380
136 Cu 1 11.000 5.690 5.690 -0.000 -0.379
137 O 2 6.000 2.622 2.622 -0.000 0.755
138 O 2 6.000 2.622 2.622 0.000 0.756
139 Cu 1 11.000 5.690 5.690 -0.000 -0.380
140 Cu 1 11.000 5.691 5.691 0.000 -0.383
141 Cu 1 11.000 5.691 5.691 0.000 -0.381
142 Cu 1 11.000 5.691 5.691 -0.000 -0.382
143 O 2 6.000 2.622 2.622 -0.000 0.756
144 O 2 6.000 2.623 2.623 0.000 0.753
145 Cu 1 11.000 5.690 5.690 0.000 -0.379
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.689 5.689 0.000 -0.377
148 Cu 1 11.000 5.687 5.687 0.000 -0.374
149 O 2 6.000 2.622 2.622 0.000 0.756
150 O 2 6.000 2.621 2.621 0.000 0.758
151 Cu 1 11.000 5.690 5.690 0.000 -0.380
152 Cu 1 11.000 5.688 5.688 0.000 -0.377
153 Cu 1 11.000 5.688 5.688 -0.000 -0.376
154 Cu 1 11.000 5.688 5.688 -0.000 -0.377
155 O 2 6.000 2.622 2.622 -0.000 0.756
156 O 2 6.000 2.621 2.621 0.000 0.758
157 Cu 1 11.000 5.687 5.687 -0.000 -0.375
158 Cu 1 11.000 5.689 5.689 -0.000 -0.378
159 Cu 1 11.000 5.688 5.688 0.000 -0.377
160 Cu 1 11.000 5.688 5.688 -0.000 -0.376
161 O 2 6.000 2.621 2.621 -0.000 0.757
162 O 2 6.000 2.621 2.621 0.000 0.759
163 Cu 1 11.000 5.690 5.690 0.000 -0.380
164 Cu 1 11.000 5.689 5.689 -0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.379
166 Cu 1 11.000 5.689 5.689 -0.000 -0.377
167 O 2 6.000 2.622 2.622 -0.000 0.755
168 O 2 6.000 2.622 2.622 0.000 0.757
169 Cu 1 11.000 5.690 5.690 0.000 -0.380
170 Cu 1 11.000 5.690 5.690 -0.000 -0.379
171 Cu 1 11.000 5.688 5.688 0.000 -0.377
172 Cu 1 11.000 5.690 5.690 -0.000 -0.379
173 O 2 6.000 2.622 2.622 0.000 0.756
174 O 2 6.000 2.622 2.622 0.000 0.756
175 Cu 1 11.000 5.690 5.690 -0.000 -0.380
176 Cu 1 11.000 5.690 5.690 -0.000 -0.380
177 Cu 1 11.000 5.691 5.691 -0.000 -0.381
178 Cu 1 11.000 5.690 5.690 -0.000 -0.381
179 O 2 6.000 2.622 2.622 -0.000 0.756
180 O 2 6.000 2.623 2.623 -0.000 0.754
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.690 5.690 -0.000 -0.380
183 Cu 1 11.000 5.689 5.689 -0.000 -0.378
184 Cu 1 11.000 5.689 5.689 -0.000 -0.378
185 O 2 6.000 2.622 2.622 0.000 0.756
186 O 2 6.000 2.622 2.622 -0.000 0.757
187 Cu 1 11.000 5.689 5.689 -0.000 -0.379
188 Cu 1 11.000 5.688 5.688 0.000 -0.376
189 Cu 1 11.000 5.688 5.688 0.000 -0.376
190 Cu 1 11.000 5.689 5.689 -0.000 -0.378
191 O 2 6.000 2.622 2.622 -0.000 0.755
192 O 2 6.000 2.622 2.622 0.000 0.756
193 Cu 1 11.000 5.690 5.690 -0.000 -0.380
194 Cu 1 11.000 5.690 5.690 -0.000 -0.379
195 Cu 1 11.000 5.687 5.687 -0.000 -0.375
196 Cu 1 11.000 5.690 5.690 -0.000 -0.379
197 O 2 6.000 2.622 2.622 0.000 0.756
198 O 2 6.000 2.622 2.622 0.000 0.757
199 Cu 1 11.000 5.689 5.689 -0.000 -0.379
200 Cu 1 11.000 5.689 5.689 -0.000 -0.378
201 Cu 1 11.000 5.689 5.689 -0.000 -0.379
202 Cu 1 11.000 5.688 5.688 0.000 -0.376
203 O 2 6.000 2.623 2.623 0.000 0.754
204 O 2 6.000 2.621 2.621 0.000 0.759
205 Cu 1 11.000 5.689 5.689 -0.000 -0.379
206 Cu 1 11.000 5.688 5.688 -0.000 -0.376
207 Cu 1 11.000 5.689 5.689 -0.000 -0.377
208 Cu 1 11.000 5.689 5.689 -0.000 -0.378
209 O 2 6.000 2.622 2.622 0.000 0.756
210 O 2 6.000 2.621 2.621 0.000 0.758
211 Cu 1 11.000 5.690 5.690 -0.000 -0.379
212 Cu 1 11.000 5.688 5.688 0.000 -0.375
213 Cu 1 11.000 5.688 5.688 -0.000 -0.376
214 Cu 1 11.000 5.688 5.688 -0.000 -0.377
215 O 2 6.000 2.621 2.621 0.000 0.758
216 O 2 6.000 2.622 2.622 0.000 0.757
217 Cu 1 11.000 5.691 5.691 0.000 -0.382
218 Cu 1 11.000 5.690 5.690 -0.000 -0.380
219 Cu 1 11.000 5.690 5.690 -0.000 -0.381
220 Cu 1 11.000 5.691 5.691 -0.000 -0.382
221 O 2 6.000 2.623 2.623 0.000 0.753
222 O 2 6.000 2.623 2.623 0.000 0.754
223 Cu 1 11.000 5.690 5.690 -0.000 -0.379
224 Cu 1 11.000 5.689 5.689 -0.000 -0.379
225 Cu 1 11.000 5.689 5.689 -0.000 -0.379
226 Cu 1 11.000 5.690 5.690 -0.000 -0.380
227 O 2 6.000 2.622 2.622 0.000 0.755
228 O 2 6.000 2.622 2.622 0.000 0.756
229 Cu 1 11.000 5.689 5.689 -0.000 -0.379
230 Cu 1 11.000 5.689 5.689 -0.000 -0.378
231 Cu 1 11.000 5.688 5.688 0.000 -0.376
232 Cu 1 11.000 5.688 5.688 -0.000 -0.376
233 O 2 6.000 2.623 2.623 0.000 0.755
234 O 2 6.000 2.622 2.622 0.000 0.756
235 Cu 1 11.000 5.690 5.690 0.000 -0.380
236 Cu 1 11.000 5.690 5.690 0.000 -0.380
237 Cu 1 11.000 5.691 5.691 0.000 -0.381
238 Cu 1 11.000 5.690 5.690 -0.000 -0.379
239 O 2 6.000 2.622 2.622 0.000 0.755
240 O 2 6.000 2.623 2.623 0.000 0.753
241 Cu 1 11.000 5.688 5.688 0.000 -0.377
242 Cu 1 11.000 5.690 5.690 -0.000 -0.380
243 Cu 1 11.000 5.688 5.688 -0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.379
245 O 2 6.000 2.622 2.622 0.000 0.756
246 O 2 6.000 2.621 2.621 0.000 0.758
247 Cu 1 11.000 5.687 5.687 -0.000 -0.375
248 Cu 1 11.000 5.688 5.688 -0.000 -0.376
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.377
251 O 2 6.000 2.622 2.622 0.000 0.756
252 O 2 6.000 2.621 2.621 0.000 0.758
253 Cu 1 11.000 5.688 5.688 -0.000 -0.376
254 Cu 1 11.000 5.688 5.688 -0.000 -0.377
255 Cu 1 11.000 5.688 5.688 0.000 -0.377
256 Cu 1 11.000 5.687 5.687 -0.000 -0.374
257 O 2 6.000 2.621 2.621 0.000 0.758
258 O 2 6.000 2.621 2.621 0.000 0.758
259 Cu 1 11.000 5.689 5.689 -0.000 -0.379
260 Cu 1 11.000 5.688 5.688 -0.000 -0.376
261 Cu 1 11.000 5.688 5.688 0.000 -0.377
262 Cu 1 11.000 5.688 5.688 -0.000 -0.375
263 O 2 6.000 2.622 2.622 0.000 0.755
264 O 2 6.000 2.621 2.621 0.000 0.758
265 Cu 1 11.000 5.689 5.689 -0.000 -0.377
266 Cu 1 11.000 5.688 5.688 0.000 -0.377
267 Cu 1 11.000 5.689 5.689 -0.000 -0.379
268 Cu 1 11.000 5.687 5.687 0.000 -0.375
269 O 2 6.000 2.621 2.621 0.000 0.758
270 O 2 6.000 2.622 2.622 0.000 0.757
271 Cu 1 11.000 5.690 5.690 -0.000 -0.381
272 Cu 1 11.000 5.689 5.689 0.000 -0.378
273 Cu 1 11.000 5.688 5.688 -0.000 -0.376
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.621 2.621 -0.000 0.757
276 O 2 6.000 2.622 2.622 0.000 0.755
277 Cu 1 11.000 5.689 5.689 -0.000 -0.378
278 Cu 1 11.000 5.687 5.687 0.000 -0.375
279 Cu 1 11.000 5.689 5.689 0.000 -0.378
280 Cu 1 11.000 5.688 5.688 -0.000 -0.376
281 O 2 6.000 2.621 2.621 -0.000 0.758
282 O 2 6.000 2.621 2.621 0.000 0.757
283 Cu 1 11.000 5.689 5.689 -0.000 -0.378
284 Cu 1 11.000 5.687 5.687 0.000 -0.374
285 Cu 1 11.000 5.690 5.690 -0.000 -0.379
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.621 2.621 0.000 0.758
288 O 2 6.000 2.622 2.622 0.000 0.757
289 Cu 1 11.000 5.688 5.688 0.000 -0.376
290 Cu 1 11.000 5.690 5.690 0.000 -0.380
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.691 5.691 -0.000 -0.382
293 O 2 6.000 2.621 2.621 0.000 0.758
294 O 2 6.000 2.621 2.621 0.000 0.757
295 Cu 1 11.000 5.689 5.689 -0.000 -0.377
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.690 5.690 -0.000 -0.380
299 O 2 6.000 2.621 2.621 0.000 0.758
300 O 2 6.000 2.622 2.622 -0.000 0.756
301 Cu 1 11.000 5.688 5.688 -0.000 -0.376
302 Cu 1 11.000 5.688 5.688 -0.000 -0.376
303 Cu 1 11.000 5.688 5.688 -0.000 -0.376
304 Cu 1 11.000 5.688 5.688 -0.000 -0.377
305 O 2 6.000 2.621 2.621 0.000 0.759
306 O 2 6.000 2.620 2.620 -0.000 0.759
307 Cu 1 11.000 5.689 5.689 -0.000 -0.379
308 Cu 1 11.000 5.690 5.690 -0.000 -0.380
309 Cu 1 11.000 5.689 5.689 -0.000 -0.377
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.621 2.621 0.000 0.758
312 O 2 6.000 2.621 2.621 -0.000 0.758
313 Cu 1 11.000 5.690 5.690 -0.000 -0.380
314 Cu 1 11.000 5.691 5.691 -0.000 -0.381
315 Cu 1 11.000 5.691 5.691 -0.000 -0.382
316 Cu 1 11.000 5.690 5.690 -0.000 -0.379
317 O 2 6.000 2.622 2.622 -0.000 0.755
318 O 2 6.000 2.622 2.622 -0.000 0.755
319 Cu 1 11.000 5.690 5.690 -0.000 -0.380
320 Cu 1 11.000 5.690 5.690 -0.000 -0.379
321 Cu 1 11.000 5.689 5.689 0.000 -0.379
322 Cu 1 11.000 5.689 5.689 -0.000 -0.379
323 O 2 6.000 2.622 2.622 0.000 0.756
324 O 2 6.000 2.623 2.623 -0.000 0.755
325 Cu 1 11.000 5.690 5.690 -0.000 -0.379
326 Cu 1 11.000 5.689 5.689 0.000 -0.379
327 Cu 1 11.000 5.689 5.689 0.000 -0.378
328 Cu 1 11.000 5.690 5.690 -0.000 -0.380
329 O 2 6.000 2.621 2.621 -0.000 0.757
330 O 2 6.000 2.622 2.622 -0.000 0.756
331 Cu 1 11.000 5.689 5.689 -0.000 -0.379
332 Cu 1 11.000 5.689 5.689 0.000 -0.378
333 Cu 1 11.000 5.689 5.689 -0.000 -0.377
334 Cu 1 11.000 5.690 5.690 -0.000 -0.381
335 O 2 6.000 2.622 2.622 0.000 0.756
336 O 2 6.000 2.622 2.622 -0.000 0.756
337 Cu 1 11.000 5.688 5.688 0.000 -0.376
338 Cu 1 11.000 5.689 5.689 0.000 -0.378
339 Cu 1 11.000 5.688 5.688 -0.000 -0.376
340 Cu 1 11.000 5.689 5.689 -0.000 -0.379
341 O 2 6.000 2.622 2.622 0.000 0.755
342 O 2 6.000 2.621 2.621 0.000 0.758
343 Cu 1 11.000 5.688 5.688 -0.000 -0.377
344 Cu 1 11.000 5.688 5.688 0.000 -0.376
345 Cu 1 11.000 5.688 5.688 0.000 -0.375
346 Cu 1 11.000 5.687 5.687 0.000 -0.374
347 O 2 6.000 2.622 2.622 0.000 0.756
348 O 2 6.000 2.620 2.620 0.000 0.759
349 Cu 1 11.000 5.689 5.689 0.000 -0.378
350 Cu 1 11.000 5.687 5.687 0.000 -0.373
351 Cu 1 11.000 5.688 5.688 -0.000 -0.376
352 Cu 1 11.000 5.687 5.687 0.000 -0.375
353 O 2 6.000 2.621 2.621 -0.000 0.758
354 O 2 6.000 2.621 2.621 0.000 0.757
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.687 5.687 -0.000 -0.375
357 Cu 1 11.000 5.688 5.688 -0.000 -0.377
358 Cu 1 11.000 5.690 5.690 -0.000 -0.379
359 O 2 6.000 2.622 2.622 0.000 0.757
360 O 2 6.000 2.621 2.621 -0.000 0.758
361 Cu 1 11.000 5.689 5.689 0.000 -0.379
362 Cu 1 11.000 5.687 5.687 0.000 -0.374
363 Cu 1 11.000 5.688 5.688 0.000 -0.376
364 Cu 1 11.000 5.688 5.688 0.000 -0.375
365 O 2 6.000 2.621 2.621 0.000 0.757
366 O 2 6.000 2.622 2.622 0.000 0.757
367 Cu 1 11.000 5.689 5.689 0.000 -0.377
368 Cu 1 11.000 5.686 5.686 0.000 -0.372
369 Cu 1 11.000 5.687 5.687 0.000 -0.373
370 Cu 1 11.000 5.688 5.688 0.000 -0.375
371 O 2 6.000 2.621 2.621 -0.000 0.758
372 O 2 6.000 2.620 2.620 0.000 0.760
373 Cu 1 11.000 5.686 5.686 0.000 -0.372
374 Cu 1 11.000 5.684 5.684 0.000 -0.369
375 Cu 1 11.000 5.688 5.688 0.000 -0.375
376 Cu 1 11.000 5.687 5.687 0.000 -0.374
377 O 2 6.000 2.621 2.621 0.000 0.758
378 O 2 6.000 2.620 2.620 0.000 0.761
379 Cu 1 11.000 5.688 5.688 0.000 -0.376
380 Cu 1 11.000 5.684 5.684 0.000 -0.369
381 Cu 1 11.000 5.688 5.688 -0.000 -0.376
382 Cu 1 11.000 5.687 5.687 0.000 -0.374
383 O 2 6.000 2.622 2.622 0.000 0.757
384 O 2 6.000 2.621 2.621 0.000 0.758
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.725
80 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.945 0.944 0.945 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.944 0.944 0.944 0.944 0.944 4.722
141 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.725
166 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.725
207 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.725
214 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.725
238 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.725
260 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.725
262 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.725
289 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.725
303 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.725
304 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.725
307 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.725
308 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.725
337 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.725
349 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.725
352 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.725
356 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.725
361 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.725
373 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.725
381 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.725
382 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.725
80 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.723
100 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.724
112 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.945 0.944 0.945 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.724
129 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.944 0.944 0.944 0.944 0.944 4.722
141 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.724
163 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.725
166 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.725
207 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.725
214 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.725
238 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.725
260 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.725
262 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.725
266 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.725
272 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.724
283 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.725
289 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.011 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.725
303 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.725
304 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.725
307 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.725
308 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.725
337 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.725
346 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.725
349 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.725
352 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.725
356 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.725
361 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.725
363 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.725
373 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.725
381 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.725
382 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.626391292533299
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -14340.6263912925
Internal Pressure [bar] = 3608.4184116825
Real energy change = 0.0242566433
Predicted change in energy = -0.0005015382
Scaling factor = 0.0000000000
Step size = 0.0297527823
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1942.112
Convergence check :
Max. step size = 0.0297527823
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0024033235
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0130366033
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012389934
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 3508.4184116825
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
CELL| Volume [angstrom^3]: 4812.667
CELL| Vector a [angstrom]: 16.880 0.000 0.000 |a| = 16.880
CELL| Vector b [angstrom]: -0.006 16.886 0.000 |b| = 16.886
CELL| Vector c [angstrom]: 0.006 0.002 16.884 |c| = 16.884
CELL| Angle (b,c), alpha [degree]: 89.994
CELL| Angle (a,c), beta [degree]: 89.981
CELL| Angle (a,b), gamma [degree]: 90.019
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607288 cutoff [a.u.] 66.67
count for grid 3: 412264 cutoff [a.u.] 22.22
count for grid 4: 374275 cutoff [a.u.] 7.41
total gridlevel count : 2416419
PW_GRID| Information for grid number 45
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3223E-02 Volume (a.u.^3) 32477.4881
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 46
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1879E-01 Volume (a.u.^3) 32477.4881
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 47
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8701E-01 Volume (a.u.^3) 32477.4881
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 48
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5075 Volume (a.u.^3) 32477.4881
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 45
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 46
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 47
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 48
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.0 0.00009454 -14340.5808250667 -1.43E+04
2 OT LS 0.81E-01 5.8 -14340.5836416109
3 OT CG 0.81E-01 13.4 0.00007525 -14340.5844770180 -3.65E-03
4 OT LS 0.37E-01 5.6 -14340.5831995015
5 OT CG 0.37E-01 13.3 0.00006931 -14340.5842154398 2.62E-04
6 OT LS 0.16E-01 5.7 -14340.5834408902
7 OT CG 0.16E-01 13.1 0.00006710 -14340.5839304549 2.85E-04
8 OT LS 0.68E-02 5.6 -14340.5835728656
9 OT CG 0.68E-02 13.2 0.00006621 -14340.5837865666 1.44E-04
10 OT LS 0.29E-02 5.6 -14340.5836309612
11 OT CG 0.29E-02 13.2 0.00006584 -14340.5837221344 6.44E-05
12 OT LS 0.12E-02 5.8 -14340.5836557021
13 OT CG 0.12E-02 13.2 0.00006569 -14340.5836943249 2.78E-05
14 OT LS 0.52E-03 5.6 -14340.5836661658
15 OT CG 0.52E-03 13.1 0.00006562 -14340.5836824850 1.18E-05
16 OT LS 0.22E-03 5.6 -14340.5836705834
17 OT CG 0.22E-03 13.1 0.00006559 -14340.5836774716 5.01E-06
18 OT LS 0.92E-04 5.6 -14340.5836724473
19 OT CG 0.92E-04 13.3 0.00006558 -14340.5836753536 2.12E-06
20 OT LS 0.39E-04 5.7 -14340.5836732336
21 OT CG 0.39E-04 13.4 0.00006558 -14340.5836744596 8.94E-07
22 OT LS 0.16E-04 5.8 -14340.5836735653
23 OT CG 0.16E-04 13.1 0.00006558 -14340.5836740824 3.77E-07
24 OT LS 0.69E-05 5.6 -14340.5836737052
25 OT CG 0.69E-05 13.1 0.00006557 -14340.5836739233 1.59E-07
26 OT LS 0.29E-05 5.6 -14340.5836737642
27 OT CG 0.29E-05 13.1 0.00006557 -14340.5836738562 6.71E-08
28 OT LS 0.12E-05 5.7 -14340.5836737891
29 OT CG 0.12E-05 13.2 0.00006557 -14340.5836738279 2.83E-08
30 OT LS 0.52E-06 5.7 -14340.5836737996
31 OT CG 0.52E-06 13.3 0.00006557 -14340.5836738159 1.19E-08
32 OT LS 0.22E-06 5.7 -14340.5836738040
33 OT CG 0.22E-06 13.1 0.00006557 -14340.5836738109 5.04E-09
34 OT LS 0.92E-07 5.8 -14340.5836738059
35 OT CG 0.92E-07 13.1 0.00006557 -14340.5836738088 2.12E-09
36 OT LS 0.39E-07 5.6 -14340.5836738067
37 OT CG 0.39E-07 13.2 0.00006557 -14340.5836738079 8.99E-10
38 OT LS 0.16E-07 5.8 -14340.5836738070
39 OT CG 0.16E-07 13.2 0.00006557 -14340.5836738075 3.77E-10
40 OT LS 0.69E-08 5.7 -14340.5836738071
41 OT CG 0.69E-08 13.3 0.00006557 -14340.5836738074 1.60E-10
42 OT LS 0.29E-08 5.7 -14340.5836738072
43 OT CG 0.29E-08 13.1 0.00006557 -14340.5836738073 6.73E-11
44 OT LS 0.12E-08 5.6 -14340.5836738072
45 OT CG 0.12E-08 13.1 0.00006557 -14340.5836738073 2.91E-11
46 OT LS 0.52E-09 5.6 -14340.5836738072
47 OT CG 0.52E-09 13.1 0.00006557 -14340.5836738072 1.09E-11
48 OT LS 0.22E-09 5.8 -14340.5836738072
49 OT CG 0.22E-09 13.1 0.00006557 -14340.5836738072 3.64E-12
50 OT LS 0.89E-10 5.7 -14340.5836738072
51 OT CG 0.89E-10 14.4 0.00006557 -14340.5836738072 3.64E-12
52 OT LS 0.39E-10 5.6 -14340.5836738072
53 OT CG 0.39E-10 13.2 0.00006557 -14340.5836738072 0.00E+00
54 OT LS 0.78E-10 5.6 -14340.5836738072
55 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
56 OT LS 0.34E-10 5.6 -14340.5836738072
57 OT CG 0.34E-10 13.2 0.00006557 -14340.5836738072 0.00E+00
58 OT LS 0.20E-10 5.7 -14340.5836738072
59 OT CG 0.20E-10 15.4 0.00006557 -14340.5836738072 1.82E-12
60 OT LS 0.40E-10 5.6 -14340.5836738072
61 OT CG 0.40E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
62 OT LS 0.18E-10 5.6 -14340.5836738072
63 OT CG 0.18E-10 14.3 0.00006557 -14340.5836738072 0.00E+00
64 OT LS 0.37E-10 6.8 -14340.5836738072
65 OT CG 0.37E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
66 OT LS 0.74E-10 5.6 -14340.5836738072
67 OT CG 0.74E-10 13.6 0.00006557 -14340.5836738072 3.64E-12
68 OT LS 0.37E-10 5.6 -14340.5836738072
69 OT CG 0.37E-10 15.3 0.00006557 -14340.5836738072 0.00E+00
70 OT LS 0.16E-10 5.6 -14340.5836738072
71 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
72 OT LS 0.62E-10 5.6 -14340.5836738072
73 OT CG 0.62E-10 13.1 0.00006557 -14340.5836738072 3.64E-12
74 OT LS 0.33E-10 5.6 -14340.5836738072
75 OT CG 0.33E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12
76 OT LS 0.19E-10 5.7 -14340.5836738072
77 OT CG 0.19E-10 13.2 0.00006557 -14340.5836738072 0.00E+00
78 OT LS 0.38E-10 5.6 -14340.5836738072
79 OT CG 0.38E-10 13.3 0.00006557 -14340.5836738072 0.00E+00
80 OT LS 0.75E-10 5.6 -14340.5836738072
81 OT CG 0.75E-10 13.2 0.00006557 -14340.5836738072 3.64E-12
82 OT LS 0.28E-10 5.6 -14340.5836738072
83 OT CG 0.28E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
84 OT LS 0.26E-10 5.7 -14340.5836738072
85 OT CG 0.26E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
86 OT LS 0.23E-10 5.7 -14340.5836738072
87 OT CG 0.23E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12
88 OT LS 0.47E-10 5.6 -14340.5836738072
89 OT CG 0.47E-10 13.3 0.00006557 -14340.5836738072 3.64E-12
90 OT LS 0.37E-10 5.6 -14340.5836738072
91 OT CG 0.37E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
92 OT LS 0.16E-10 5.6 -14340.5836738072
93 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
94 OT LS 0.32E-10 5.6 -14340.5836738072
95 OT CG 0.32E-10 13.2 0.00006557 -14340.5836738072 0.00E+00
96 OT LS 0.64E-10 5.7 -14340.5836738072
97 OT CG 0.64E-10 14.8 0.00006557 -14340.5836738072 1.82E-12
98 OT LS 0.23E-10 5.7 -14340.5836738072
99 OT CG 0.23E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
100 OT LS 0.46E-10 5.6 -14340.5836738072
101 OT CG 0.46E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
102 OT LS 0.25E-10 5.6 -14340.5836738072
103 OT CG 0.25E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
104 OT LS 0.21E-10 5.6 -14340.5836738072
105 OT CG 0.21E-10 13.3 0.00006557 -14340.5836738072 -3.64E-12
106 OT LS 0.41E-10 5.6 -14340.5836738072
107 OT CG 0.41E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
108 OT LS 0.20E-10 5.7 -14340.5836738072
109 OT CG 0.20E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
110 OT LS 0.39E-10 5.6 -14340.5836738072
111 OT CG 0.39E-10 14.9 0.00006557 -14340.5836738072 1.82E-12
112 OT LS 0.78E-10 5.7 -14340.5836738072
113 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
114 OT LS 0.42E-10 5.6 -14340.5836738072
115 OT CG 0.42E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12
116 OT LS 0.83E-10 5.6 -14340.5836738072
117 OT CG 0.83E-10 13.3 0.00006557 -14340.5836738072 5.46E-12
118 OT LS 0.39E-10 5.6 -14340.5836738072
119 OT CG 0.39E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
120 OT LS 0.79E-10 5.6 -14340.5836738072
121 OT CG 0.79E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
122 OT LS 0.35E-10 5.7 -14340.5836738072
123 OT CG 0.35E-10 13.1 0.00006557 -14340.5836738072 3.64E-12
124 OT LS 0.42E-10 5.6 -14340.5836738072
125 OT CG 0.42E-10 14.5 0.00006557 -14340.5836738072 -1.82E-12
126 OT LS 0.15E-10 5.7 -14340.5836738072
127 OT CG 0.15E-10 13.3 0.00006557 -14340.5836738072 1.82E-12
128 OT LS 0.31E-10 5.6 -14340.5836738072
129 OT CG 0.31E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
130 OT LS 0.32E-10 5.6 -14340.5836738072
131 OT CG 0.32E-10 15.3 0.00006557 -14340.5836738072 -1.82E-12
132 OT LS 0.65E-10 5.6 -14340.5836738072
133 OT CG 0.65E-10 13.2 0.00006557 -14340.5836738072 3.64E-12
134 OT LS 0.36E-10 5.7 -14340.5836738072
135 OT CG 0.36E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
136 OT LS 0.14E-09 5.7 -14340.5836738072
137 OT CG 0.14E-09 13.1 0.00006557 -14340.5836738072 1.82E-12
138 OT LS 0.71E-10 5.6 -14340.5836738072
139 OT CG 0.71E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
140 OT LS 0.29E-10 5.6 -14340.5836738072
141 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
142 OT LS 0.57E-10 5.6 -14340.5836738072
143 OT CG 0.57E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
144 OT LS 0.28E-10 5.8 -14340.5836738072
145 OT CG 0.28E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12
146 OT LS 0.56E-10 5.6 -14340.5836738072
147 OT CG 0.56E-10 13.3 0.00006557 -14340.5836738072 3.64E-12
148 OT LS 0.18E-10 5.6 -14340.5836738072
149 OT CG 0.18E-10 13.0 0.00006557 -14340.5836738072 0.00E+00
150 OT LS 0.36E-10 5.6 -14340.5836738072
151 OT CG 0.36E-10 13.1 0.00006557 -14340.5836738072 3.64E-12
152 OT LS 0.44E-10 5.6 -14340.5836738072
153 OT CG 0.44E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12
154 OT LS 0.17E-10 5.8 -14340.5836738072
155 OT CG 0.17E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
156 OT LS 0.66E-10 5.6 -14340.5836738072
157 OT CG 0.66E-10 13.3 0.00006557 -14340.5836738072 0.00E+00
158 OT LS 0.21E-10 6.7 -14340.5836738072
159 OT CG 0.21E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
160 OT LS 0.43E-10 5.6 -14340.5836738072
161 OT CG 0.43E-10 13.2 0.00006557 -14340.5836738072 0.00E+00
162 OT LS 0.15E-10 5.6 -14340.5836738072
163 OT CG 0.15E-10 13.3 0.00006557 -14340.5836738072 3.64E-12
164 OT LS 0.62E-10 5.7 -14340.5836738072
165 OT CG 0.62E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12
166 OT LS 0.22E-10 5.7 -14340.5836738072
167 OT CG 0.22E-10 13.1 0.00006557 -14340.5836738072 3.64E-12
168 OT LS 0.16E-10 5.6 -14340.5836738072
169 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12
170 OT LS 0.33E-10 5.6 -14340.5836738072
171 OT CG 0.33E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
172 OT LS 0.65E-10 5.6 -14340.5836738072
173 OT CG 0.65E-10 13.3 0.00006557 -14340.5836738072 1.82E-12
174 OT LS 0.29E-10 5.7 -14340.5836738072
175 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
176 OT LS 0.58E-10 5.8 -14340.5836738072
177 OT CG 0.58E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
178 OT LS 0.29E-10 5.7 -14340.5836738072
179 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12
180 OT LS 0.57E-10 5.6 -14340.5836738072
181 OT CG 0.57E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
182 OT LS 0.22E-10 5.6 -14340.5836738072
183 OT CG 0.22E-10 13.3 0.00006557 -14340.5836738072 1.82E-12
184 OT LS 0.44E-10 5.6 -14340.5836738072
185 OT CG 0.44E-10 13.1 0.00006557 -14340.5836738072 0.00E+00
186 OT LS 0.89E-10 5.7 -14340.5836738072
187 OT CG 0.89E-10 13.1 0.00006557 -14340.5836738072 5.46E-12
188 OT LS 0.39E-10 5.6 -14340.5836738072
189 OT CG 0.39E-10 13.2 0.00006557 -14340.5836738072 -3.64E-12
190 OT LS 0.77E-10 5.6 -14340.5836738072
191 OT CG 0.77E-10 13.2 0.00006557 -14340.5836738072 3.64E-12
192 OT LS 0.34E-10 7.7 -14340.5836738072
193 OT CG 0.34E-10 13.2 0.00006557 -14340.5836738072 1.82E-12
194 OT LS 0.19E-10 5.6 -14340.5836738072
195 OT CG 0.19E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12
196 OT LS 0.39E-10 5.7 -14340.5836738072
197 OT CG 0.39E-10 13.1 0.00006557 -14340.5836738072 1.82E-12
198 OT LS 0.78E-10 5.6 -14340.5836738072
199 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 3.64E-12
200 OT LS 0.41E-10 5.6 -14340.5836738072
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995105085 0.0004894915
Core density on regular grids: 3583.9999685169 -0.0000314831
Total charge density on r-space grids: 0.0004580084
Total charge density g-space grids: 0.0004580084
Overlap energy of the core charge distribution: 0.00003205776965
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7155.08793182019508
Hartree energy: 2736.38171870150654
Exchange-correlation energy: -2446.45501851216613
Dispersion energy: -3.53830675867574
DFT+U energy: 20.40441836898762
Total energy: -14340.58367380716300
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000153429
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.380654 5.380654 0.238693 -0.000000
2 Cu 1 5.381192 5.381192 0.237616 -0.000000
3 Cu 1 5.381080 5.381080 0.237840 -0.000000
4 Cu 1 5.382320 5.382320 0.235361 -0.000000
5 O 2 3.235443 3.235443 -0.470886 0.000000
6 O 2 3.238188 3.238188 -0.476376 0.000000
7 Cu 1 5.380297 5.380297 0.239406 -0.000000
8 Cu 1 5.380653 5.380653 0.238693 0.000000
9 Cu 1 5.383802 5.383802 0.232397 -0.000000
10 Cu 1 5.378957 5.378957 0.242086 -0.000000
11 O 2 3.237386 3.237385 -0.474771 0.000000
12 O 2 3.235349 3.235349 -0.470698 0.000000
13 Cu 1 5.378451 5.378451 0.243098 0.000000
14 Cu 1 5.387941 5.387942 0.224117 -0.000000
15 Cu 1 5.379930 5.379930 0.240140 -0.000000
16 Cu 1 5.381944 5.381944 0.236111 -0.000000
17 O 2 3.235066 3.235066 -0.470133 0.000000
18 O 2 3.233448 3.233448 -0.466896 0.000000
19 Cu 1 5.381986 5.381986 0.236028 -0.000000
20 Cu 1 5.384125 5.384125 0.231751 -0.000000
21 Cu 1 5.381022 5.381022 0.237956 -0.000000
22 Cu 1 5.382016 5.382016 0.235968 -0.000000
23 O 2 3.235035 3.235035 -0.470070 0.000000
24 O 2 3.234844 3.234844 -0.469688 0.000000
25 Cu 1 5.382454 5.382455 0.235091 -0.000000
26 Cu 1 5.384547 5.384547 0.230906 -0.000000
27 Cu 1 5.380809 5.380809 0.238383 -0.000000
28 Cu 1 5.383355 5.383355 0.233290 0.000000
29 O 2 3.237911 3.237911 -0.475822 0.000000
30 O 2 3.237972 3.237972 -0.475945 0.000000
31 Cu 1 5.382579 5.382579 0.234842 -0.000000
32 Cu 1 5.383259 5.383259 0.233483 -0.000000
33 Cu 1 5.382685 5.382685 0.234630 -0.000000
34 Cu 1 5.381068 5.381068 0.237863 -0.000000
35 O 2 3.239738 3.239738 -0.479476 0.000000
36 O 2 3.237470 3.237470 -0.474939 0.000000
37 Cu 1 5.382947 5.382947 0.234106 -0.000000
38 Cu 1 5.385973 5.385973 0.228054 -0.000000
39 Cu 1 5.377938 5.377938 0.244125 -0.000000
40 Cu 1 5.382510 5.382510 0.234980 -0.000000
41 O 2 3.234496 3.234496 -0.468991 0.000000
42 O 2 3.235897 3.235897 -0.471794 0.000000
43 Cu 1 5.384188 5.384188 0.231624 -0.000000
44 Cu 1 5.387527 5.387527 0.224946 -0.000000
45 Cu 1 5.377078 5.377079 0.245843 -0.000000
46 Cu 1 5.386708 5.386708 0.226584 -0.000000
47 O 2 3.234764 3.234764 -0.469528 0.000000
48 O 2 3.236307 3.236306 -0.472613 0.000000
49 Cu 1 5.382332 5.382332 0.235336 -0.000000
50 Cu 1 5.383929 5.383929 0.232143 -0.000000
51 Cu 1 5.380358 5.380358 0.239284 -0.000000
52 Cu 1 5.384748 5.384748 0.230503 0.000000
53 O 2 3.234706 3.234706 -0.469413 0.000000
54 O 2 3.237634 3.237634 -0.475268 0.000000
55 Cu 1 5.387627 5.387627 0.224745 -0.000000
56 Cu 1 5.381775 5.381775 0.236450 -0.000000
57 Cu 1 5.383046 5.383046 0.233909 -0.000000
58 Cu 1 5.379363 5.379363 0.241275 -0.000000
59 O 2 3.233105 3.233105 -0.466210 0.000000
60 O 2 3.239550 3.239550 -0.479099 0.000000
61 Cu 1 5.381929 5.381929 0.236142 -0.000000
62 Cu 1 5.383774 5.383774 0.232451 -0.000000
63 Cu 1 5.379078 5.379078 0.241844 0.000000
64 Cu 1 5.382176 5.382176 0.235649 -0.000000
65 O 2 3.235765 3.235765 -0.471530 0.000000
66 O 2 3.237759 3.237759 -0.475517 0.000000
67 Cu 1 5.381563 5.381563 0.236875 -0.000000
68 Cu 1 5.383857 5.383857 0.232285 -0.000000
69 Cu 1 5.375599 5.375599 0.248802 -0.000000
70 Cu 1 5.382783 5.382783 0.234433 0.000000
71 O 2 3.237885 3.237885 -0.475769 0.000000
72 O 2 3.238584 3.238584 -0.477167 0.000000
73 Cu 1 5.378811 5.378811 0.242378 -0.000000
74 Cu 1 5.384759 5.384759 0.230483 -0.000000
75 Cu 1 5.380750 5.380750 0.238499 -0.000000
76 Cu 1 5.382672 5.382672 0.234656 -0.000000
77 O 2 3.236105 3.236105 -0.472210 0.000000
78 O 2 3.238541 3.238541 -0.477082 0.000000
79 Cu 1 5.384834 5.384834 0.230332 -0.000000
80 Cu 1 5.385774 5.385774 0.228452 0.000000
81 Cu 1 5.381110 5.381110 0.237781 -0.000000
82 Cu 1 5.380933 5.380933 0.238134 -0.000000
83 O 2 3.236549 3.236549 -0.473098 0.000000
84 O 2 3.237422 3.237422 -0.474843 0.000000
85 Cu 1 5.379828 5.379828 0.240344 0.000000
86 Cu 1 5.383768 5.383768 0.232463 0.000000
87 Cu 1 5.382557 5.382557 0.234887 -0.000000
88 Cu 1 5.378966 5.378966 0.242068 -0.000000
89 O 2 3.233114 3.233113 -0.466227 0.000000
90 O 2 3.235631 3.235631 -0.471262 0.000000
91 Cu 1 5.381765 5.381765 0.236469 0.000000
92 Cu 1 5.382671 5.382671 0.234658 0.000000
93 Cu 1 5.380145 5.380145 0.239710 -0.000000
94 Cu 1 5.380598 5.380598 0.238803 -0.000000
95 O 2 3.234670 3.234670 -0.469339 0.000000
96 O 2 3.234676 3.234676 -0.469353 0.000000
97 Cu 1 5.381014 5.381014 0.237973 -0.000000
98 Cu 1 5.383545 5.383545 0.232910 0.000000
99 Cu 1 5.382434 5.382434 0.235132 -0.000000
100 Cu 1 5.381279 5.381280 0.237441 -0.000000
101 O 2 3.235069 3.235068 -0.470137 0.000000
102 O 2 3.235418 3.235418 -0.470836 0.000000
103 Cu 1 5.385474 5.385474 0.229052 -0.000000
104 Cu 1 5.382947 5.382947 0.234107 -0.000000
105 Cu 1 5.380191 5.380191 0.239617 0.000000
106 Cu 1 5.378581 5.378581 0.242838 -0.000000
107 O 2 3.236711 3.236711 -0.473422 0.000000
108 O 2 3.237982 3.237982 -0.475964 0.000000
109 Cu 1 5.382433 5.382433 0.235135 -0.000000
110 Cu 1 5.385092 5.385092 0.229817 -0.000000
111 Cu 1 5.383060 5.383060 0.233879 -0.000000
112 Cu 1 5.381165 5.381165 0.237670 -0.000000
113 O 2 3.236616 3.236616 -0.473232 0.000000
114 O 2 3.236319 3.236319 -0.472638 0.000000
115 Cu 1 5.382795 5.382795 0.234410 -0.000000
116 Cu 1 5.385323 5.385323 0.229354 -0.000000
117 Cu 1 5.380499 5.380499 0.239001 -0.000000
118 Cu 1 5.381984 5.381984 0.236032 -0.000000
119 O 2 3.235425 3.235425 -0.470850 0.000000
120 O 2 3.234406 3.234406 -0.468812 0.000000
121 Cu 1 5.380489 5.380489 0.239022 -0.000000
122 Cu 1 5.378148 5.378148 0.243704 0.000000
123 Cu 1 5.379573 5.379573 0.240855 -0.000000
124 Cu 1 5.384320 5.384320 0.231360 0.000000
125 O 2 3.237335 3.237335 -0.474670 0.000000
126 O 2 3.239043 3.239043 -0.478086 0.000000
127 Cu 1 5.381923 5.381923 0.236154 -0.000000
128 Cu 1 5.380754 5.380754 0.238492 -0.000000
129 Cu 1 5.380589 5.380589 0.238822 -0.000000
130 Cu 1 5.385125 5.385125 0.229750 -0.000000
131 O 2 3.241634 3.241634 -0.483269 0.000000
132 O 2 3.237790 3.237790 -0.475581 0.000000
133 Cu 1 5.381283 5.381283 0.237434 0.000000
134 Cu 1 5.383312 5.383313 0.233375 -0.000000
135 Cu 1 5.378664 5.378664 0.242671 -0.000000
136 Cu 1 5.381921 5.381921 0.236157 -0.000000
137 O 2 3.236636 3.236636 -0.473272 0.000000
138 O 2 3.237027 3.237027 -0.474054 0.000000
139 Cu 1 5.382115 5.382115 0.235769 -0.000000
140 Cu 1 5.381846 5.381846 0.236308 0.000000
141 Cu 1 5.376188 5.376188 0.247625 -0.000000
142 Cu 1 5.383868 5.383868 0.232264 -0.000000
143 O 2 3.235193 3.235193 -0.470387 -0.000000
144 O 2 3.240361 3.240361 -0.480723 0.000000
145 Cu 1 5.380259 5.380260 0.239481 -0.000000
146 Cu 1 5.381724 5.381724 0.236551 -0.000000
147 Cu 1 5.381643 5.381643 0.236713 -0.000000
148 Cu 1 5.386646 5.386646 0.226708 0.000000
149 O 2 3.239310 3.239309 -0.478619 0.000000
150 O 2 3.233125 3.233125 -0.466250 0.000000
151 Cu 1 5.384679 5.384679 0.230642 -0.000000
152 Cu 1 5.379936 5.379936 0.240128 -0.000000
153 Cu 1 5.380969 5.380969 0.238061 -0.000000
154 Cu 1 5.384175 5.384175 0.231651 -0.000000
155 O 2 3.237894 3.237894 -0.475788 0.000000
156 O 2 3.234397 3.234397 -0.468794 0.000000
157 Cu 1 5.384094 5.384094 0.231812 0.000000
158 Cu 1 5.383307 5.383307 0.233387 -0.000000
159 Cu 1 5.379575 5.379575 0.240850 -0.000000
160 Cu 1 5.381945 5.381945 0.236109 -0.000000
161 O 2 3.235100 3.235100 -0.470199 0.000000
162 O 2 3.233663 3.233663 -0.467325 0.000000
163 Cu 1 5.381471 5.381471 0.237059 -0.000000
164 Cu 1 5.383415 5.383415 0.233171 -0.000000
165 Cu 1 5.376464 5.376464 0.247071 -0.000000
166 Cu 1 5.384590 5.384590 0.230819 -0.000000
167 O 2 3.237802 3.237802 -0.475604 0.000000
168 O 2 3.237088 3.237088 -0.474176 0.000000
169 Cu 1 5.384787 5.384787 0.230427 -0.000000
170 Cu 1 5.383179 5.383179 0.233641 -0.000000
171 Cu 1 5.379868 5.379868 0.240263 0.000000
172 Cu 1 5.381098 5.381098 0.237804 -0.000000
173 O 2 3.234653 3.234653 -0.469305 0.000000
174 O 2 3.233953 3.233953 -0.467905 0.000000
175 Cu 1 5.382566 5.382566 0.234868 0.000000
176 Cu 1 5.383411 5.383411 0.233178 -0.000000
177 Cu 1 5.385456 5.385456 0.229088 0.000000
178 Cu 1 5.380700 5.380700 0.238600 -0.000000
179 O 2 3.239066 3.239066 -0.478132 0.000000
180 O 2 3.237033 3.237033 -0.474066 -0.000000
181 Cu 1 5.383439 5.383439 0.233122 -0.000000
182 Cu 1 5.386267 5.386267 0.227466 -0.000000
183 Cu 1 5.383643 5.383643 0.232715 -0.000000
184 Cu 1 5.383286 5.383286 0.233428 0.000000
185 O 2 3.238244 3.238244 -0.476488 0.000000
186 O 2 3.232348 3.232348 -0.464696 -0.000000
187 Cu 1 5.380368 5.380368 0.239265 -0.000000
188 Cu 1 5.383366 5.383366 0.233268 0.000000
189 Cu 1 5.378152 5.378152 0.243697 -0.000000
190 Cu 1 5.382258 5.382258 0.235483 -0.000000
191 O 2 3.237628 3.237628 -0.475257 0.000000
192 O 2 3.234837 3.234837 -0.469674 0.000000
193 Cu 1 5.385496 5.385496 0.229008 -0.000000
194 Cu 1 5.387293 5.387293 0.225415 -0.000000
195 Cu 1 5.382102 5.382102 0.235797 -0.000000
196 Cu 1 5.379866 5.379866 0.240268 -0.000000
197 O 2 3.233201 3.233201 -0.466402 0.000000
198 O 2 3.233716 3.233716 -0.467432 0.000000
199 Cu 1 5.380332 5.380333 0.239335 -0.000000
200 Cu 1 5.381596 5.381596 0.236807 0.000000
201 Cu 1 5.385248 5.385248 0.229504 -0.000000
202 Cu 1 5.379105 5.379105 0.241791 -0.000000
203 O 2 3.233762 3.233762 -0.467524 0.000000
204 O 2 3.234972 3.234972 -0.469944 0.000000
205 Cu 1 5.381804 5.381804 0.236392 -0.000000
206 Cu 1 5.382666 5.382666 0.234669 0.000000
207 Cu 1 5.382719 5.382719 0.234561 -0.000000
208 Cu 1 5.379608 5.379608 0.240784 -0.000000
209 O 2 3.237024 3.237024 -0.474047 0.000000
210 O 2 3.236013 3.236013 -0.472027 0.000000
211 Cu 1 5.380964 5.380964 0.238073 -0.000000
212 Cu 1 5.383755 5.383755 0.232491 0.000000
213 Cu 1 5.378713 5.378713 0.242574 -0.000000
214 Cu 1 5.382376 5.382376 0.235248 -0.000000
215 O 2 3.233818 3.233818 -0.467635 0.000000
216 O 2 3.233328 3.233328 -0.466656 0.000000
217 Cu 1 5.379364 5.379364 0.241272 0.000000
218 Cu 1 5.381926 5.381926 0.236148 -0.000000
219 Cu 1 5.379875 5.379875 0.240250 -0.000000
220 Cu 1 5.384866 5.384866 0.230267 -0.000000
221 O 2 3.237936 3.237936 -0.475872 0.000000
222 O 2 3.238914 3.238914 -0.477829 0.000000
223 Cu 1 5.383571 5.383571 0.232857 -0.000000
224 Cu 1 5.383062 5.383062 0.233875 -0.000000
225 Cu 1 5.382716 5.382716 0.234568 -0.000000
226 Cu 1 5.386445 5.386445 0.227109 -0.000000
227 O 2 3.235107 3.235107 -0.470214 0.000000
228 O 2 3.235707 3.235707 -0.471414 0.000000
229 Cu 1 5.382319 5.382319 0.235361 -0.000000
230 Cu 1 5.381892 5.381893 0.236215 -0.000000
231 Cu 1 5.380432 5.380432 0.239137 -0.000000
232 Cu 1 5.382772 5.382772 0.234456 0.000000
233 O 2 3.238501 3.238501 -0.477002 0.000000
234 O 2 3.234607 3.234607 -0.469213 0.000000
235 Cu 1 5.379224 5.379224 0.241552 -0.000000
236 Cu 1 5.383635 5.383635 0.232730 0.000000
237 Cu 1 5.380246 5.380246 0.239508 -0.000000
238 Cu 1 5.383229 5.383229 0.233542 -0.000000
239 O 2 3.237105 3.237105 -0.474209 0.000000
240 O 2 3.236246 3.236246 -0.472492 0.000000
241 Cu 1 5.377499 5.377499 0.245002 0.000000
242 Cu 1 5.383724 5.383724 0.232552 -0.000000
243 Cu 1 5.380128 5.380128 0.239745 -0.000000
244 Cu 1 5.386067 5.386067 0.227867 -0.000000
245 O 2 3.238558 3.238557 -0.477115 0.000000
246 O 2 3.234387 3.234387 -0.468774 0.000000
247 Cu 1 5.379645 5.379645 0.240711 0.000000
248 Cu 1 5.380111 5.380112 0.239777 -0.000000
249 Cu 1 5.382879 5.382879 0.234242 -0.000000
250 Cu 1 5.383862 5.383862 0.232276 -0.000000
251 O 2 3.235644 3.235644 -0.471288 0.000000
252 O 2 3.236049 3.236049 -0.472098 0.000000
253 Cu 1 5.383653 5.383653 0.232694 -0.000000
254 Cu 1 5.383206 5.383206 0.233589 -0.000000
255 Cu 1 5.381936 5.381936 0.236129 0.000000
256 Cu 1 5.380673 5.380673 0.238654 -0.000000
257 O 2 3.233617 3.233617 -0.467235 0.000000
258 O 2 3.234827 3.234827 -0.469654 0.000000
259 Cu 1 5.382426 5.382426 0.235148 -0.000000
260 Cu 1 5.383265 5.383265 0.233471 -0.000000
261 Cu 1 5.380515 5.380515 0.238969 -0.000000
262 Cu 1 5.382899 5.382898 0.234203 0.000000
263 O 2 3.236983 3.236983 -0.473966 0.000000
264 O 2 3.234287 3.234287 -0.468574 0.000000
265 Cu 1 5.380260 5.380260 0.239481 -0.000000
266 Cu 1 5.388091 5.388091 0.223819 0.000000
267 Cu 1 5.383039 5.383039 0.233923 -0.000000
268 Cu 1 5.375987 5.375987 0.248026 0.000000
269 O 2 3.233179 3.233179 -0.466359 0.000000
270 O 2 3.234043 3.234043 -0.468086 0.000000
271 Cu 1 5.382180 5.382180 0.235641 0.000000
272 Cu 1 5.384765 5.384765 0.230469 -0.000000
273 Cu 1 5.384255 5.384255 0.231489 -0.000000
274 Cu 1 5.380203 5.380203 0.239594 -0.000000
275 O 2 3.235712 3.235712 -0.471424 0.000000
276 O 2 3.237839 3.237839 -0.475677 0.000000
277 Cu 1 5.383310 5.383310 0.233379 -0.000000
278 Cu 1 5.386224 5.386224 0.227552 0.000000
279 Cu 1 5.383876 5.383876 0.232249 -0.000000
280 Cu 1 5.379300 5.379300 0.241401 0.000000
281 O 2 3.234419 3.234419 -0.468838 0.000000
282 O 2 3.232803 3.232803 -0.465607 0.000000
283 Cu 1 5.380101 5.380101 0.239797 -0.000000
284 Cu 1 5.384736 5.384736 0.230528 -0.000000
285 Cu 1 5.383070 5.383070 0.233860 -0.000000
286 Cu 1 5.381416 5.381416 0.237168 -0.000000
287 O 2 3.232490 3.232489 -0.464979 0.000000
288 O 2 3.236703 3.236703 -0.473405 0.000000
289 Cu 1 5.382247 5.382247 0.235506 -0.000000
290 Cu 1 5.385732 5.385732 0.228537 -0.000000
291 Cu 1 5.383144 5.383144 0.233711 -0.000000
292 Cu 1 5.384083 5.384083 0.231834 -0.000000
293 O 2 3.232164 3.232164 -0.464328 0.000000
294 O 2 3.235039 3.235039 -0.470079 0.000000
295 Cu 1 5.382126 5.382126 0.235748 -0.000000
296 Cu 1 5.383290 5.383290 0.233419 -0.000000
297 Cu 1 5.382408 5.382408 0.235183 -0.000000
298 Cu 1 5.380060 5.380060 0.239880 -0.000000
299 O 2 3.232782 3.232782 -0.465564 0.000000
300 O 2 3.237607 3.237607 -0.475214 0.000000
301 Cu 1 5.379958 5.379958 0.240084 -0.000000
302 Cu 1 5.388693 5.388693 0.222613 -0.000000
303 Cu 1 5.379955 5.379955 0.240090 -0.000000
304 Cu 1 5.382820 5.382820 0.234361 -0.000000
305 O 2 3.235063 3.235063 -0.470125 0.000000
306 O 2 3.234370 3.234370 -0.468739 0.000000
307 Cu 1 5.384869 5.384869 0.230262 -0.000000
308 Cu 1 5.387802 5.387802 0.224396 -0.000000
309 Cu 1 5.382058 5.382058 0.235883 -0.000000
310 Cu 1 5.380919 5.380919 0.238162 -0.000000
311 O 2 3.232754 3.232754 -0.465509 0.000000
312 O 2 3.233236 3.233236 -0.466472 0.000000
313 Cu 1 5.380458 5.380459 0.239083 -0.000000
314 Cu 1 5.383641 5.383641 0.232718 -0.000000
315 Cu 1 5.382396 5.382396 0.235208 -0.000000
316 Cu 1 5.380121 5.380121 0.239758 -0.000000
317 O 2 3.236857 3.236857 -0.473715 0.000000
318 O 2 3.239130 3.239130 -0.478259 0.000000
319 Cu 1 5.383792 5.383792 0.232417 -0.000000
320 Cu 1 5.380648 5.380648 0.238704 -0.000000
321 Cu 1 5.381341 5.381341 0.237319 -0.000000
322 Cu 1 5.381263 5.381263 0.237474 -0.000000
323 O 2 3.235887 3.235887 -0.471774 0.000000
324 O 2 3.236781 3.236781 -0.473562 0.000000
325 Cu 1 5.382805 5.382805 0.234390 -0.000000
326 Cu 1 5.383107 5.383107 0.233786 0.000000
327 Cu 1 5.380669 5.380669 0.238663 -0.000000
328 Cu 1 5.383340 5.383340 0.233321 -0.000000
329 O 2 3.235278 3.235278 -0.470555 0.000000
330 O 2 3.235775 3.235775 -0.471550 0.000000
331 Cu 1 5.384163 5.384163 0.231675 -0.000000
332 Cu 1 5.383070 5.383070 0.233861 -0.000000
333 Cu 1 5.375694 5.375694 0.248613 -0.000000
334 Cu 1 5.384903 5.384903 0.230193 0.000000
335 O 2 3.233131 3.233131 -0.466262 0.000000
336 O 2 3.235493 3.235493 -0.470985 0.000000
337 Cu 1 5.383335 5.383335 0.233329 -0.000000
338 Cu 1 5.384625 5.384625 0.230751 -0.000000
339 Cu 1 5.380470 5.380470 0.239061 -0.000000
340 Cu 1 5.382029 5.382029 0.235943 -0.000000
341 O 2 3.234398 3.234398 -0.468796 0.000000
342 O 2 3.235280 3.235279 -0.470559 0.000000
343 Cu 1 5.383480 5.383480 0.233039 -0.000000
344 Cu 1 5.384211 5.384211 0.231578 -0.000000
345 Cu 1 5.383472 5.383472 0.233055 0.000000
346 Cu 1 5.377335 5.377335 0.245330 -0.000000
347 O 2 3.233874 3.233874 -0.467748 0.000000
348 O 2 3.232696 3.232696 -0.465392 0.000000
349 Cu 1 5.380933 5.380933 0.238135 -0.000000
350 Cu 1 5.384607 5.384607 0.230787 0.000000
351 Cu 1 5.375159 5.375159 0.249682 0.000000
352 Cu 1 5.381306 5.381306 0.237387 -0.000000
353 O 2 3.236439 3.236439 -0.472878 0.000000
354 O 2 3.235016 3.235016 -0.470032 0.000000
355 Cu 1 5.382647 5.382647 0.234707 -0.000000
356 Cu 1 5.385285 5.385285 0.229430 -0.000000
357 Cu 1 5.380824 5.380824 0.238351 -0.000000
358 Cu 1 5.384000 5.384000 0.232000 -0.000000
359 O 2 3.235139 3.235139 -0.470278 0.000000
360 O 2 3.231198 3.231198 -0.462395 0.000000
361 Cu 1 5.385176 5.385176 0.229649 -0.000000
362 Cu 1 5.384156 5.384156 0.231689 0.000000
363 Cu 1 5.383433 5.383433 0.233133 0.000000
364 Cu 1 5.377268 5.377268 0.245463 -0.000000
365 O 2 3.232003 3.232003 -0.464007 0.000000
366 O 2 3.235521 3.235520 -0.471041 0.000000
367 Cu 1 5.381591 5.381591 0.236818 -0.000000
368 Cu 1 5.384476 5.384476 0.231048 0.000000
369 Cu 1 5.384618 5.384618 0.230764 -0.000000
370 Cu 1 5.375442 5.375442 0.249117 0.000000
371 O 2 3.235076 3.235076 -0.470152 0.000000
372 O 2 3.231247 3.231247 -0.462494 0.000000
373 Cu 1 5.379102 5.379102 0.241796 0.000000
374 Cu 1 5.383403 5.383403 0.233194 0.000000
375 Cu 1 5.383039 5.383039 0.233923 -0.000000
376 Cu 1 5.380650 5.380650 0.238700 -0.000000
377 O 2 3.233296 3.233296 -0.466593 0.000000
378 O 2 3.231554 3.231554 -0.463109 0.000000
379 Cu 1 5.379767 5.379767 0.240466 0.000000
380 Cu 1 5.383032 5.383032 0.233937 0.000000
381 Cu 1 5.384125 5.384125 0.231749 -0.000000
382 Cu 1 5.381399 5.381399 0.237203 0.000000
383 O 2 3.234725 3.234725 -0.469451 0.000000
384 O 2 3.230559 3.230559 -0.461117 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.377
2 Cu 1 11.000 5.690 5.690 -0.000 -0.380
3 Cu 1 11.000 5.689 5.689 -0.000 -0.379
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.622 2.622 0.000 0.756
6 O 2 6.000 2.622 2.622 0.000 0.756
7 Cu 1 11.000 5.688 5.688 -0.000 -0.375
8 Cu 1 11.000 5.687 5.687 -0.000 -0.375
9 Cu 1 11.000 5.689 5.689 -0.000 -0.379
10 Cu 1 11.000 5.688 5.688 0.000 -0.377
11 O 2 6.000 2.622 2.622 0.000 0.756
12 O 2 6.000 2.622 2.622 -0.000 0.756
13 Cu 1 11.000 5.687 5.687 0.000 -0.374
14 Cu 1 11.000 5.690 5.690 -0.000 -0.381
15 Cu 1 11.000 5.689 5.689 -0.000 -0.377
16 Cu 1 11.000 5.689 5.689 -0.000 -0.377
17 O 2 6.000 2.622 2.622 0.000 0.756
18 O 2 6.000 2.622 2.622 -0.000 0.757
19 Cu 1 11.000 5.689 5.689 -0.000 -0.378
20 Cu 1 11.000 5.689 5.689 -0.000 -0.378
21 Cu 1 11.000 5.688 5.688 0.000 -0.377
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 O 2 6.000 2.622 2.622 0.000 0.755
24 O 2 6.000 2.622 2.622 0.000 0.757
25 Cu 1 11.000 5.689 5.689 -0.000 -0.379
26 Cu 1 11.000 5.689 5.689 -0.000 -0.379
27 Cu 1 11.000 5.691 5.691 -0.000 -0.381
28 Cu 1 11.000 5.689 5.689 0.000 -0.377
29 O 2 6.000 2.623 2.623 -0.000 0.755
30 O 2 6.000 2.623 2.623 0.000 0.754
31 Cu 1 11.000 5.690 5.690 0.000 -0.379
32 Cu 1 11.000 5.691 5.691 -0.000 -0.381
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.689 5.689 -0.000 -0.378
35 O 2 6.000 2.623 2.623 -0.000 0.754
36 O 2 6.000 2.623 2.623 0.000 0.754
37 Cu 1 11.000 5.689 5.689 0.000 -0.378
38 Cu 1 11.000 5.689 5.689 -0.000 -0.379
39 Cu 1 11.000 5.689 5.689 0.000 -0.377
40 Cu 1 11.000 5.689 5.689 -0.000 -0.378
41 O 2 6.000 2.623 2.623 0.000 0.754
42 O 2 6.000 2.623 2.623 0.000 0.755
43 Cu 1 11.000 5.690 5.690 -0.000 -0.379
44 Cu 1 11.000 5.690 5.690 -0.000 -0.380
45 Cu 1 11.000 5.688 5.688 -0.000 -0.376
46 Cu 1 11.000 5.690 5.690 -0.000 -0.380
47 O 2 6.000 2.623 2.623 0.000 0.754
48 O 2 6.000 2.622 2.622 0.000 0.755
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.690 5.690 -0.000 -0.380
51 Cu 1 11.000 5.690 5.690 -0.000 -0.379
52 Cu 1 11.000 5.690 5.690 -0.000 -0.379
53 O 2 6.000 2.622 2.622 0.000 0.756
54 O 2 6.000 2.622 2.622 -0.000 0.756
55 Cu 1 11.000 5.691 5.691 -0.000 -0.382
56 Cu 1 11.000 5.689 5.689 -0.000 -0.378
57 Cu 1 11.000 5.689 5.689 -0.000 -0.379
58 Cu 1 11.000 5.690 5.690 -0.000 -0.379
59 O 2 6.000 2.622 2.622 0.000 0.756
60 O 2 6.000 2.623 2.623 -0.000 0.755
61 Cu 1 11.000 5.690 5.690 -0.000 -0.379
62 Cu 1 11.000 5.689 5.689 -0.000 -0.378
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.690 5.690 -0.000 -0.381
65 O 2 6.000 2.623 2.623 -0.000 0.754
66 O 2 6.000 2.623 2.623 -0.000 0.755
67 Cu 1 11.000 5.689 5.689 -0.000 -0.378
68 Cu 1 11.000 5.688 5.688 -0.000 -0.377
69 Cu 1 11.000 5.689 5.689 -0.000 -0.378
70 Cu 1 11.000 5.690 5.690 -0.000 -0.380
71 O 2 6.000 2.623 2.623 0.000 0.755
72 O 2 6.000 2.622 2.622 0.000 0.756
73 Cu 1 11.000 5.689 5.689 0.000 -0.377
74 Cu 1 11.000 5.689 5.689 -0.000 -0.379
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.622 2.622 0.000 0.755
78 O 2 6.000 2.623 2.623 0.000 0.754
79 Cu 1 11.000 5.690 5.690 -0.000 -0.380
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.378
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.622 2.622 0.000 0.756
84 O 2 6.000 2.623 2.623 -0.000 0.755
85 Cu 1 11.000 5.689 5.689 0.000 -0.377
86 Cu 1 11.000 5.687 5.687 0.000 -0.374
87 Cu 1 11.000 5.689 5.689 -0.000 -0.377
88 Cu 1 11.000 5.688 5.688 -0.000 -0.377
89 O 2 6.000 2.622 2.622 0.000 0.755
90 O 2 6.000 2.622 2.622 0.000 0.755
91 Cu 1 11.000 5.688 5.688 -0.000 -0.377
92 Cu 1 11.000 5.688 5.688 0.000 -0.375
93 Cu 1 11.000 5.688 5.688 -0.000 -0.377
94 Cu 1 11.000 5.689 5.689 0.000 -0.377
95 O 2 6.000 2.622 2.622 0.000 0.756
96 O 2 6.000 2.623 2.623 0.000 0.755
97 Cu 1 11.000 5.688 5.688 0.000 -0.377
98 Cu 1 11.000 5.688 5.688 0.000 -0.377
99 Cu 1 11.000 5.689 5.689 -0.000 -0.378
100 Cu 1 11.000 5.689 5.689 -0.000 -0.379
101 O 2 6.000 2.622 2.622 0.000 0.756
102 O 2 6.000 2.622 2.622 0.000 0.755
103 Cu 1 11.000 5.690 5.690 -0.000 -0.380
104 Cu 1 11.000 5.690 5.690 -0.000 -0.379
105 Cu 1 11.000 5.689 5.689 -0.000 -0.378
106 Cu 1 11.000 5.689 5.689 0.000 -0.377
107 O 2 6.000 2.623 2.623 -0.000 0.755
108 O 2 6.000 2.623 2.623 -0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.377
110 Cu 1 11.000 5.690 5.690 -0.000 -0.381
111 Cu 1 11.000 5.690 5.690 -0.000 -0.379
112 Cu 1 11.000 5.690 5.690 -0.000 -0.379
113 O 2 6.000 2.623 2.623 -0.000 0.755
114 O 2 6.000 2.623 2.623 0.000 0.754
115 Cu 1 11.000 5.689 5.689 -0.000 -0.377
116 Cu 1 11.000 5.688 5.688 -0.000 -0.376
117 Cu 1 11.000 5.689 5.689 0.000 -0.378
118 Cu 1 11.000 5.689 5.689 -0.000 -0.378
119 O 2 6.000 2.623 2.623 0.000 0.754
120 O 2 6.000 2.622 2.622 0.000 0.756
121 Cu 1 11.000 5.689 5.689 0.000 -0.378
122 Cu 1 11.000 5.689 5.689 -0.000 -0.378
123 Cu 1 11.000 5.688 5.688 0.000 -0.376
124 Cu 1 11.000 5.687 5.687 0.000 -0.374
125 O 2 6.000 2.622 2.622 -0.000 0.755
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.689 5.689 -0.000 -0.378
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.690 5.690 -0.000 -0.379
131 O 2 6.000 2.623 2.623 -0.000 0.754
132 O 2 6.000 2.623 2.623 0.000 0.755
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 Cu 1 11.000 5.689 5.689 -0.000 -0.377
135 Cu 1 11.000 5.688 5.688 -0.000 -0.377
136 Cu 1 11.000 5.688 5.688 -0.000 -0.377
137 O 2 6.000 2.622 2.622 -0.000 0.755
138 O 2 6.000 2.622 2.622 0.000 0.756
139 Cu 1 11.000 5.689 5.689 -0.000 -0.379
140 Cu 1 11.000 5.690 5.690 -0.000 -0.380
141 Cu 1 11.000 5.689 5.689 0.000 -0.378
142 Cu 1 11.000 5.689 5.689 -0.000 -0.379
143 O 2 6.000 2.622 2.622 -0.000 0.756
144 O 2 6.000 2.623 2.623 0.000 0.753
145 Cu 1 11.000 5.689 5.689 -0.000 -0.378
146 Cu 1 11.000 5.689 5.689 -0.000 -0.377
147 Cu 1 11.000 5.688 5.688 0.000 -0.377
148 Cu 1 11.000 5.687 5.687 0.000 -0.374
149 O 2 6.000 2.622 2.622 0.000 0.756
150 O 2 6.000 2.622 2.622 0.000 0.756
151 Cu 1 11.000 5.689 5.689 -0.000 -0.379
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 Cu 1 11.000 5.689 5.689 -0.000 -0.377
154 Cu 1 11.000 5.689 5.689 -0.000 -0.378
155 O 2 6.000 2.622 2.622 -0.000 0.757
156 O 2 6.000 2.622 2.622 0.000 0.755
157 Cu 1 11.000 5.688 5.688 -0.000 -0.376
158 Cu 1 11.000 5.689 5.689 -0.000 -0.378
159 Cu 1 11.000 5.689 5.689 0.000 -0.377
160 Cu 1 11.000 5.688 5.688 -0.000 -0.377
161 O 2 6.000 2.623 2.623 0.000 0.754
162 O 2 6.000 2.622 2.622 -0.000 0.757
163 Cu 1 11.000 5.689 5.689 -0.000 -0.378
164 Cu 1 11.000 5.689 5.689 -0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.377
166 Cu 1 11.000 5.689 5.689 -0.000 -0.378
167 O 2 6.000 2.622 2.622 -0.000 0.755
168 O 2 6.000 2.622 2.622 0.000 0.755
169 Cu 1 11.000 5.689 5.689 -0.000 -0.378
170 Cu 1 11.000 5.688 5.688 -0.000 -0.377
171 Cu 1 11.000 5.688 5.688 0.000 -0.376
172 Cu 1 11.000 5.688 5.688 -0.000 -0.377
173 O 2 6.000 2.622 2.622 0.000 0.756
174 O 2 6.000 2.622 2.622 0.000 0.756
175 Cu 1 11.000 5.689 5.689 -0.000 -0.379
176 Cu 1 11.000 5.689 5.689 -0.000 -0.378
177 Cu 1 11.000 5.690 5.690 -0.000 -0.380
178 Cu 1 11.000 5.689 5.689 -0.000 -0.378
179 O 2 6.000 2.622 2.622 -0.000 0.756
180 O 2 6.000 2.623 2.623 -0.000 0.753
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.690 5.690 -0.000 -0.380
183 Cu 1 11.000 5.689 5.689 -0.000 -0.379
184 Cu 1 11.000 5.689 5.689 -0.000 -0.377
185 O 2 6.000 2.623 2.623 0.000 0.754
186 O 2 6.000 2.623 2.623 -0.000 0.754
187 Cu 1 11.000 5.688 5.688 -0.000 -0.377
188 Cu 1 11.000 5.687 5.687 0.000 -0.374
189 Cu 1 11.000 5.687 5.687 0.000 -0.375
190 Cu 1 11.000 5.689 5.689 -0.000 -0.377
191 O 2 6.000 2.622 2.622 -0.000 0.755
192 O 2 6.000 2.622 2.622 0.000 0.755
193 Cu 1 11.000 5.689 5.689 -0.000 -0.379
194 Cu 1 11.000 5.688 5.688 -0.000 -0.376
195 Cu 1 11.000 5.687 5.687 -0.000 -0.375
196 Cu 1 11.000 5.689 5.689 -0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.754
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.688 5.688 -0.000 -0.377
200 Cu 1 11.000 5.688 5.688 -0.000 -0.376
201 Cu 1 11.000 5.689 5.689 -0.000 -0.378
202 Cu 1 11.000 5.688 5.688 0.000 -0.377
203 O 2 6.000 2.623 2.623 0.000 0.753
204 O 2 6.000 2.621 2.621 -0.000 0.758
205 Cu 1 11.000 5.690 5.690 -0.000 -0.379
206 Cu 1 11.000 5.687 5.687 0.000 -0.374
207 Cu 1 11.000 5.689 5.689 -0.000 -0.379
208 Cu 1 11.000 5.689 5.689 -0.000 -0.379
209 O 2 6.000 2.623 2.623 0.000 0.755
210 O 2 6.000 2.622 2.622 0.000 0.755
211 Cu 1 11.000 5.689 5.689 -0.000 -0.379
212 Cu 1 11.000 5.687 5.687 0.000 -0.373
213 Cu 1 11.000 5.687 5.687 -0.000 -0.374
214 Cu 1 11.000 5.688 5.688 -0.000 -0.376
215 O 2 6.000 2.622 2.622 0.000 0.755
216 O 2 6.000 2.622 2.622 0.000 0.755
217 Cu 1 11.000 5.689 5.689 0.000 -0.378
218 Cu 1 11.000 5.689 5.689 -0.000 -0.378
219 Cu 1 11.000 5.689 5.689 -0.000 -0.379
220 Cu 1 11.000 5.690 5.690 -0.000 -0.380
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.622 2.622 -0.000 0.755
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 -0.000 -0.378
225 Cu 1 11.000 5.689 5.689 -0.000 -0.379
226 Cu 1 11.000 5.690 5.690 -0.000 -0.380
227 O 2 6.000 2.622 2.622 0.000 0.755
228 O 2 6.000 2.623 2.623 0.000 0.755
229 Cu 1 11.000 5.689 5.689 -0.000 -0.377
230 Cu 1 11.000 5.688 5.688 -0.000 -0.377
231 Cu 1 11.000 5.687 5.687 0.000 -0.375
232 Cu 1 11.000 5.688 5.688 -0.000 -0.376
233 O 2 6.000 2.623 2.623 0.000 0.755
234 O 2 6.000 2.622 2.622 -0.000 0.756
235 Cu 1 11.000 5.688 5.688 0.000 -0.376
236 Cu 1 11.000 5.689 5.689 0.000 -0.377
237 Cu 1 11.000 5.689 5.689 -0.000 -0.378
238 Cu 1 11.000 5.689 5.689 -0.000 -0.378
239 O 2 6.000 2.622 2.622 0.000 0.756
240 O 2 6.000 2.623 2.623 0.000 0.755
241 Cu 1 11.000 5.689 5.689 0.000 -0.377
242 Cu 1 11.000 5.690 5.690 -0.000 -0.380
243 Cu 1 11.000 5.689 5.689 -0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.379
245 O 2 6.000 2.622 2.622 0.000 0.756
246 O 2 6.000 2.622 2.622 -0.000 0.756
247 Cu 1 11.000 5.688 5.688 -0.000 -0.376
248 Cu 1 11.000 5.688 5.688 -0.000 -0.377
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.622 2.622 0.000 0.755
252 O 2 6.000 2.622 2.622 -0.000 0.756
253 Cu 1 11.000 5.688 5.688 -0.000 -0.376
254 Cu 1 11.000 5.688 5.688 -0.000 -0.377
255 Cu 1 11.000 5.688 5.688 0.000 -0.377
256 Cu 1 11.000 5.687 5.687 -0.000 -0.375
257 O 2 6.000 2.622 2.622 0.000 0.755
258 O 2 6.000 2.622 2.622 0.000 0.756
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.688 5.688 -0.000 -0.376
261 Cu 1 11.000 5.688 5.688 0.000 -0.376
262 Cu 1 11.000 5.688 5.688 -0.000 -0.376
263 O 2 6.000 2.623 2.623 0.000 0.754
264 O 2 6.000 2.622 2.622 0.000 0.756
265 Cu 1 11.000 5.689 5.689 -0.000 -0.377
266 Cu 1 11.000 5.688 5.688 0.000 -0.376
267 Cu 1 11.000 5.689 5.689 -0.000 -0.379
268 Cu 1 11.000 5.687 5.687 0.000 -0.373
269 O 2 6.000 2.622 2.622 0.000 0.756
270 O 2 6.000 2.623 2.623 0.000 0.754
271 Cu 1 11.000 5.691 5.691 -0.000 -0.381
272 Cu 1 11.000 5.690 5.690 0.000 -0.379
273 Cu 1 11.000 5.689 5.689 -0.000 -0.378
274 Cu 1 11.000 5.689 5.689 0.000 -0.378
275 O 2 6.000 2.623 2.623 -0.000 0.754
276 O 2 6.000 2.624 2.624 0.000 0.753
277 Cu 1 11.000 5.689 5.689 -0.000 -0.378
278 Cu 1 11.000 5.688 5.688 0.000 -0.376
279 Cu 1 11.000 5.690 5.690 0.000 -0.379
280 Cu 1 11.000 5.688 5.688 -0.000 -0.377
281 O 2 6.000 2.623 2.623 -0.000 0.755
282 O 2 6.000 2.623 2.623 0.000 0.755
283 Cu 1 11.000 5.689 5.689 -0.000 -0.377
284 Cu 1 11.000 5.687 5.687 0.000 -0.375
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.378
287 O 2 6.000 2.623 2.623 0.000 0.755
288 O 2 6.000 2.622 2.622 0.000 0.755
289 Cu 1 11.000 5.689 5.689 -0.000 -0.378
290 Cu 1 11.000 5.690 5.690 -0.000 -0.379
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.691 5.691 -0.000 -0.383
293 O 2 6.000 2.622 2.622 0.000 0.757
294 O 2 6.000 2.623 2.623 0.000 0.754
295 Cu 1 11.000 5.689 5.689 -0.000 -0.377
296 Cu 1 11.000 5.688 5.688 -0.000 -0.376
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.689 5.689 -0.000 -0.379
299 O 2 6.000 2.622 2.622 0.000 0.756
300 O 2 6.000 2.622 2.622 -0.000 0.755
301 Cu 1 11.000 5.689 5.689 -0.000 -0.378
302 Cu 1 11.000 5.689 5.689 -0.000 -0.378
303 Cu 1 11.000 5.689 5.689 -0.000 -0.377
304 Cu 1 11.000 5.689 5.689 -0.000 -0.377
305 O 2 6.000 2.622 2.622 -0.000 0.756
306 O 2 6.000 2.622 2.622 -0.000 0.756
307 Cu 1 11.000 5.690 5.690 -0.000 -0.380
308 Cu 1 11.000 5.690 5.690 -0.000 -0.380
309 Cu 1 11.000 5.690 5.690 -0.000 -0.379
310 Cu 1 11.000 5.689 5.689 -0.000 -0.378
311 O 2 6.000 2.623 2.623 0.000 0.755
312 O 2 6.000 2.622 2.622 -0.000 0.756
313 Cu 1 11.000 5.690 5.690 -0.000 -0.379
314 Cu 1 11.000 5.690 5.690 -0.000 -0.380
315 Cu 1 11.000 5.691 5.691 -0.000 -0.381
316 Cu 1 11.000 5.689 5.689 -0.000 -0.378
317 O 2 6.000 2.623 2.623 -0.000 0.754
318 O 2 6.000 2.623 2.623 -0.000 0.755
319 Cu 1 11.000 5.690 5.690 -0.000 -0.379
320 Cu 1 11.000 5.689 5.689 -0.000 -0.379
321 Cu 1 11.000 5.688 5.688 0.000 -0.377
322 Cu 1 11.000 5.689 5.689 -0.000 -0.377
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.755
325 Cu 1 11.000 5.689 5.689 -0.000 -0.379
326 Cu 1 11.000 5.689 5.689 -0.000 -0.378
327 Cu 1 11.000 5.689 5.689 0.000 -0.378
328 Cu 1 11.000 5.689 5.689 -0.000 -0.379
329 O 2 6.000 2.623 2.623 0.000 0.755
330 O 2 6.000 2.623 2.623 -0.000 0.754
331 Cu 1 11.000 5.688 5.688 -0.000 -0.377
332 Cu 1 11.000 5.688 5.688 -0.000 -0.377
333 Cu 1 11.000 5.688 5.688 -0.000 -0.377
334 Cu 1 11.000 5.690 5.690 -0.000 -0.380
335 O 2 6.000 2.623 2.623 0.000 0.755
336 O 2 6.000 2.622 2.622 -0.000 0.755
337 Cu 1 11.000 5.689 5.689 0.000 -0.378
338 Cu 1 11.000 5.689 5.689 -0.000 -0.378
339 Cu 1 11.000 5.688 5.688 -0.000 -0.376
340 Cu 1 11.000 5.690 5.690 -0.000 -0.380
341 O 2 6.000 2.623 2.623 0.000 0.753
342 O 2 6.000 2.622 2.622 0.000 0.757
343 Cu 1 11.000 5.689 5.689 -0.000 -0.378
344 Cu 1 11.000 5.689 5.689 -0.000 -0.379
345 Cu 1 11.000 5.688 5.688 0.000 -0.376
346 Cu 1 11.000 5.688 5.688 0.000 -0.375
347 O 2 6.000 2.622 2.622 0.000 0.755
348 O 2 6.000 2.622 2.622 0.000 0.756
349 Cu 1 11.000 5.689 5.689 -0.000 -0.378
350 Cu 1 11.000 5.687 5.687 0.000 -0.375
351 Cu 1 11.000 5.687 5.687 0.000 -0.374
352 Cu 1 11.000 5.689 5.689 0.000 -0.377
353 O 2 6.000 2.622 2.622 -0.000 0.756
354 O 2 6.000 2.622 2.622 0.000 0.756
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.688 5.688 -0.000 -0.376
357 Cu 1 11.000 5.688 5.688 -0.000 -0.376
358 Cu 1 11.000 5.689 5.689 -0.000 -0.378
359 O 2 6.000 2.622 2.622 0.000 0.755
360 O 2 6.000 2.622 2.622 -0.000 0.755
361 Cu 1 11.000 5.690 5.690 0.000 -0.379
362 Cu 1 11.000 5.687 5.687 0.000 -0.374
363 Cu 1 11.000 5.688 5.688 0.000 -0.376
364 Cu 1 11.000 5.688 5.688 0.000 -0.375
365 O 2 6.000 2.622 2.622 0.000 0.755
366 O 2 6.000 2.622 2.622 0.000 0.755
367 Cu 1 11.000 5.689 5.689 0.000 -0.378
368 Cu 1 11.000 5.687 5.687 0.000 -0.374
369 Cu 1 11.000 5.688 5.688 0.000 -0.375
370 Cu 1 11.000 5.688 5.688 0.000 -0.376
371 O 2 6.000 2.622 2.622 -0.000 0.756
372 O 2 6.000 2.622 2.622 0.000 0.756
373 Cu 1 11.000 5.687 5.687 0.000 -0.374
374 Cu 1 11.000 5.685 5.685 0.000 -0.371
375 Cu 1 11.000 5.688 5.688 0.000 -0.377
376 Cu 1 11.000 5.688 5.688 0.000 -0.375
377 O 2 6.000 2.623 2.623 0.000 0.755
378 O 2 6.000 2.621 2.621 0.000 0.758
379 Cu 1 11.000 5.689 5.689 0.000 -0.377
380 Cu 1 11.000 5.685 5.685 0.000 -0.370
381 Cu 1 11.000 5.688 5.688 0.000 -0.376
382 Cu 1 11.000 5.688 5.688 0.000 -0.375
383 O 2 6.000 2.623 2.623 0.000 0.754
384 O 2 6.000 2.622 2.622 0.000 0.755
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.725
80 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.945 0.944 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.944 0.944 0.944 0.944 0.944 4.722
141 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.725
207 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.725
214 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.725
260 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.725
262 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.944 0.944 0.945 0.944 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.725
303 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.725
307 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.725
352 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.725
356 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.725
361 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.725
373 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.725
382 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.723
2 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.724
4 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.724
13 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.725
14 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.724
15 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.724
16 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.723
25 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.723
31 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.724
32 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.724
39 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.723
46 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.723
56 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.724
58 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.724
61 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.724
67 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.725
68 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.724
76 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.725
80 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.723
81 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.725
86 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.724
88 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.724
91 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.724
94 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.724
97 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.724
99 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.724
111 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.724
115 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.724
118 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.945 0.944 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.725
124 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.724
128 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.724
134 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.723
139 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.944 0.944 0.944 0.944 0.944 4.722
141 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.724
147 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.725
148 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.724
152 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.724
153 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.725
157 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.724
169 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.723
182 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.724
187 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.724
202 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.725
206 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.725
207 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.724
211 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.725
212 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.724
213 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.725
214 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.723
223 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.724
224 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.724
225 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.724
226 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.724
229 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.724
231 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.724
241 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.724
242 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.724
243 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.724
248 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.725
249 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.724
250 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.724
255 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.724
259 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.725
260 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.724
261 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.725
262 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.724
265 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.724
267 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.724
268 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.723
271 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.725
273 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.724
274 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.724
277 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.725
278 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.725
279 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.724
280 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.725
284 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.724
286 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.944 0.944 0.945 0.944 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.724
295 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.724
301 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.725
302 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.725
303 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.725
307 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.724
309 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.724
310 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.723
313 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.723
316 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.724
320 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.724
327 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.724
332 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.724
333 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.724
337 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.724
339 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.724
340 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.724
343 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.725
344 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.724
346 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.724
349 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.726
350 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.724
351 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.725
352 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.724
355 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.725
356 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.724
358 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.725
361 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.725
362 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.724
364 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.724
367 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.725
368 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.725
369 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.724
370 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.725
373 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.726
374 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.725
375 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.725
376 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.724
379 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.726
380 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.725
382 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.583673807162995
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -14340.5836738072
Internal Pressure [bar] = -637.3829439379
Real energy change = 0.0427174854
Predicted change in energy = -0.0011611739
Scaling factor = 0.0000000000
Step size = 0.0208902075
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 1940.597
Convergence check :
Max. step size = 0.0208902075
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0017632919
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0037157425
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011950934
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -737.3829439379
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
CELL| Volume [angstrom^3]: 4810.325
CELL| Vector a [angstrom]: 16.878 0.000 0.000 |a| = 16.878
CELL| Vector b [angstrom]: -0.005 16.884 0.000 |b| = 16.884
CELL| Vector c [angstrom]: 0.005 0.002 16.881 |c| = 16.881
CELL| Angle (b,c), alpha [degree]: 89.994
CELL| Angle (a,c), beta [degree]: 89.982
CELL| Angle (a,b), gamma [degree]: 90.016
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 410527 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2414495
PW_GRID| Information for grid number 49
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3221E-02 Volume (a.u.^3) 32461.6851
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 50
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1879E-01 Volume (a.u.^3) 32461.6851
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 51
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8697E-01 Volume (a.u.^3) 32461.6851
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 52
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5072 Volume (a.u.^3) 32461.6851
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 49
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 50
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 51
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 52
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 13.0 0.00006418 -14340.4642610625 -1.43E+04
2 OT LS 0.15E+00 5.7 -14340.4730964001
3 OT CG 0.15E+00 13.4 0.00005059 -14340.4730299201 -8.77E-03
4 OT LS 0.12E+00 5.6 -14340.4774076267
5 OT CG 0.12E+00 13.1 0.00004634 -14340.4767554201 -3.73E-03
6 OT LS 0.10E+00 5.6 -14340.4796939629
7 OT CG 0.10E+00 13.2 0.00004407 -14340.4791752021 -2.42E-03
8 OT LS 0.82E-01 5.8 -14340.4813553170
9 OT CG 0.82E-01 13.2 0.00004260 -14340.4809733000 -1.80E-03
10 OT LS 0.68E-01 5.6 -14340.4826797422
11 OT CG 0.68E-01 13.1 0.00004157 -14340.4823985154 -1.43E-03
12 OT LS 0.57E-01 5.7 -14340.4837835640
13 OT CG 0.57E-01 13.1 0.00004080 -14340.4835736480 -1.18E-03
14 OT LS 0.49E-01 5.6 -14340.4847293477
15 OT CG 0.49E-01 13.1 0.00004020 -14340.4845700497 -9.96E-04
16 OT LS 0.43E-01 5.6 -14340.4855562991
17 OT CG 0.43E-01 13.1 0.00003972 -14340.4854334833 -8.63E-04
18 OT LS 0.38E-01 5.7 -14340.4862912784
19 OT CG 0.38E-01 13.2 0.00003932 -14340.4861952576 -7.62E-04
20 OT LS 0.34E-01 5.6 -14340.4869537424
21 OT CG 0.34E-01 13.2 0.00003898 -14340.4868777936 -6.83E-04
22 OT LS 0.31E-01 5.6 -14340.4875583333
23 OT CG 0.31E-01 13.2 0.00003869 -14340.4874977179 -6.20E-04
24 OT LS 0.29E-01 5.7 -14340.4881163925
25 OT CG 0.29E-01 13.1 0.00003843 -14340.4880677185 -5.70E-04
26 OT LS 0.27E-01 5.6 -14340.4886369184
27 OT CG 0.27E-01 13.3 0.00003820 -14340.4885977237 -5.30E-04
28 OT LS 0.25E-01 5.7 -14340.4891272078
29 OT CG 0.25E-01 13.3 0.00003799 -14340.4890956841 -4.98E-04
30 OT LS 0.24E-01 5.7 -14340.4895933032
31 OT CG 0.24E-01 13.2 0.00003779 -14340.4895681117 -4.72E-04
32 OT LS 0.23E-01 5.6 -14340.4900403169
33 OT CG 0.23E-01 13.1 0.00003761 -14340.4900204629 -4.52E-04
34 OT LS 0.22E-01 5.6 -14340.4904726720
35 OT CG 0.22E-01 13.1 0.00003745 -14340.4904574186 -4.37E-04
36 OT LS 0.22E-01 5.6 -14340.4908942882
37 OT CG 0.22E-01 13.3 0.00003729 -14340.4908830974 -4.26E-04
38 OT LS 0.21E-01 5.6 -14340.4913087297
39 OT CG 0.21E-01 13.1 0.00003713 -14340.4913012215 -4.18E-04
40 OT LS 0.21E-01 5.7 -14340.4917193281
41 OT CG 0.21E-01 13.1 0.00003698 -14340.4917152535 -4.14E-04
42 OT LS 0.21E-01 5.6 -14340.4921292892
43 OT CG 0.21E-01 13.1 0.00003684 -14340.4921285127 -4.13E-04
44 OT LS 0.21E-01 5.6 -14340.4925417916
45 OT CG 0.21E-01 13.2 0.00003670 -14340.4925442817 -4.16E-04
46 OT LS 0.21E-01 5.6 -14340.4929600829
47 OT CG 0.21E-01 13.2 0.00003656 -14340.4929659100 -4.22E-04
48 OT LS 0.22E-01 5.6 -14340.4933875799
49 OT CG 0.22E-01 13.1 0.00003642 -14340.4933969203 -4.31E-04
50 OT LS 0.23E-01 5.6 -14340.4938279794
51 OT CG 0.23E-01 13.1 0.00003627 -14340.4938411267 -4.44E-04
52 OT LS 0.23E-01 5.6 -14340.4942853866
53 OT CG 0.23E-01 13.1 0.00003613 -14340.4943027713 -4.62E-04
54 OT LS 0.25E-01 5.6 -14340.4947644717
55 OT CG 0.25E-01 13.2 0.00003598 -14340.4947866911 -4.84E-04
56 OT LS 0.26E-01 5.6 -14340.4952706657
57 OT CG 0.26E-01 13.2 0.00003583 -14340.4952985288 -5.12E-04
58 OT LS 0.28E-01 5.6 -14340.4958104152
59 OT CG 0.28E-01 13.1 0.00003567 -14340.4958450061 -5.46E-04
60 OT LS 0.30E-01 5.6 -14340.4963915189
61 OT CG 0.30E-01 13.2 0.00003550 -14340.4964342905 -5.89E-04
62 OT LS 0.33E-01 5.6 -14340.4970235850
63 OT CG 0.33E-01 13.1 0.00003533 -14340.4970764949 -6.42E-04
64 OT LS 0.36E-01 5.6 -14340.4977186640
65 OT CG 0.36E-01 13.1 0.00003514 -14340.4977843757 -7.08E-04
66 OT LS 0.40E-01 5.6 -14340.4984921421
67 OT CG 0.40E-01 13.1 0.00003493 -14340.4985743284 -7.90E-04
68 OT LS 0.45E-01 7.3 -14340.4993640290
69 OT CG 0.45E-01 13.3 0.00003470 -14340.4994678382 -8.94E-04
70 OT LS 0.52E-01 5.7 -14340.5003608539
71 OT CG 0.52E-01 13.1 0.00003445 -14340.5004936425 -1.03E-03
72 OT LS 0.61E-01 5.6 -14340.5015185203
73 OT CG 0.61E-01 13.1 0.00003417 -14340.5016910345 -1.20E-03
74 OT LS 0.73E-01 5.6 -14340.5028867066
75 OT CG 0.73E-01 13.1 0.00003384 -14340.5031150374 -1.42E-03
76 OT LS 0.89E-01 5.7 -14340.5045358171
77 OT CG 0.89E-01 13.3 0.00003346 -14340.5048447270 -1.73E-03
78 OT LS 0.11E+00 5.6 -14340.5065682292
79 OT CG 0.11E+00 13.2 0.00003301 -14340.5069969684 -2.15E-03
80 OT LS 0.14E+00 5.8 -14340.5091368946
81 OT CG 0.14E+00 14.3 0.00003246 -14340.5097495978 -2.75E-03
82 OT LS 0.19E+00 5.6 -14340.5124765346
83 OT CG 0.19E+00 13.1 0.00003177 -14340.5133809824 -3.63E-03
84 OT LS 0.27E+00 5.6 -14340.5169556331
85 OT CG 0.27E+00 13.1 0.00003087 -14340.5183362235 -4.96E-03
86 OT LS 0.39E+00 5.7 -14340.5231579847
87 OT CG 0.39E+00 13.2 0.00002965 -14340.5253265310 -6.99E-03
88 OT LS 0.60E+00 5.6 -14340.5319829057
89 OT CG 0.60E+00 13.1 0.00002793 -14340.5354197160 -1.01E-02
90 OT LS 0.95E+00 5.6 -14340.5446454045
91 OT CG 0.95E+00 14.2 0.00002546 -14340.5498692310 -1.44E-02
92 OT LS 0.15E+01 6.7 -14340.5621338121
93 OT CG 0.15E+01 14.5 0.00002198 -14340.5690533096 -1.92E-02
94 OT LS 0.24E+01 6.7 -14340.5835080264
95 OT CG 0.24E+01 14.4 0.00001755 -14340.5906176615 -2.16E-02
96 OT LS 0.33E+01 6.7 -14340.6041433214
97 OT CG 0.33E+01 14.4 0.00001299 -14340.6086792866 -1.81E-02
98 OT LS 0.47E+01 6.8 -14340.6191724104
99 OT CG 0.47E+01 14.3 0.00000889 -14340.6229290420 -1.42E-02
100 OT LS 0.16E+01 6.7 -14340.6172006097
101 OT CG 0.16E+01 15.8 0.00001068 -14340.6218917234 1.04E-03
102 OT LS 0.32E+01 6.7 -14340.6271482169
103 OT CG 0.32E+01 14.7 0.00008046 -14340.6185362161 3.36E-03
104 OT LS 0.20E+00 6.7 -14336.5005179736
105 OT CG 0.20E+00 14.3 0.00001056 -14340.6344052594 -1.59E-02
106 OT LS 0.23E-01 6.7 -14340.6322134890
107 OT CG 0.23E-01 14.4 0.00000996 -14340.6341748995 2.30E-04
108 OT LS 0.26E-02 6.7 -14340.6339534925
109 OT CG 0.26E-02 14.3 0.00000990 -14340.6341498693 2.50E-05
110 OT LS 0.30E-03 6.6 -14340.6341249525
111 OT CG 0.30E-03 14.3 0.00000989 -14340.6341470311 2.84E-06
112 OT LS 0.34E-04 6.7 -14340.6341441943
113 OT CG 0.34E-04 14.4 0.00000989 -14340.6341467077 3.23E-07
114 OT LS 0.39E-05 6.7 -14340.6341463843
115 OT CG 0.39E-05 14.7 0.00000989 -14340.6341466708 3.69E-08
116 OT LS 0.44E-06 6.8 -14340.6341466339
117 OT CG 0.44E-06 14.3 0.00000989 -14340.6341466666 4.21E-09
118 OT LS 0.50E-07 6.7 -14340.6341466624
119 OT CG 0.50E-07 14.3 0.00000989 -14340.6341466661 4.78E-10
120 OT LS 0.57E-08 6.7 -14340.6341466656
121 OT CG 0.57E-08 14.4 0.00000989 -14340.6341466661 5.46E-11
122 OT LS 0.65E-09 6.7 -14340.6341466660
123 OT CG 0.65E-09 14.4 0.00000989 -14340.6341466661 5.46E-12
124 OT LS 0.13E-08 6.6 -14340.6341466661
125 OT CG 0.13E-08 14.4 0.00000989 -14340.6341466661 1.09E-11
126 OT LS 0.26E-08 6.7 -14340.6341466660
127 OT CG 0.26E-08 14.3 0.00000989 -14340.6341466660 2.55E-11
128 OT LS 0.52E-08 6.7 -14340.6341466660
129 OT CG 0.52E-08 16.1 0.00000989 -14340.6341466660 4.91E-11
130 OT LS 0.10E-07 6.8 -14340.6341466659
131 OT CG 0.10E-07 14.5 0.00000989 -14340.6341466659 1.00E-10
132 OT LS 0.12E-08 6.7 -14340.6341466658
133 OT CG 0.12E-08 14.3 0.00000989 -14340.6341466659 1.46E-11
134 OT LS 0.24E-08 6.7 -14340.6341466659
135 OT CG 0.24E-08 14.3 0.00000989 -14340.6341466658 1.82E-11
136 OT LS 0.48E-08 6.7 -14340.6341466658
137 OT CG 0.48E-08 14.2 0.00000989 -14340.6341466658 5.09E-11
138 OT LS 0.95E-08 6.7 -14340.6341466658
139 OT CG 0.95E-08 14.5 0.00000989 -14340.6341466657 8.91E-11
140 OT LS 0.11E-08 6.7 -14340.6341466656
141 OT CG 0.11E-08 18.4 0.00000989 -14340.6341466657 9.09E-12
142 OT LS 0.22E-08 6.7 -14340.6341466657
143 OT CG 0.22E-08 14.4 0.00000989 -14340.6341466657 2.18E-11
144 OT LS 0.44E-08 6.7 -14340.6341466657
145 OT CG 0.44E-08 14.3 0.00000989 -14340.6341466656 4.18E-11
146 OT LS 0.87E-08 6.8 -14340.6341466656
147 OT CG 0.87E-08 14.5 0.00000989 -14340.6341466656 8.00E-11
148 OT LS 0.95E-09 6.7 -14340.6341466655
149 OT CG 0.95E-09 14.4 0.00000989 -14340.6341466655 1.27E-11
150 OT LS 0.19E-08 6.7 -14340.6341466655
151 OT CG 0.19E-08 14.3 0.00000989 -14340.6341466655 1.64E-11
152 OT LS 0.38E-08 6.7 -14340.6341466655
153 OT CG 0.38E-08 14.3 0.00000989 -14340.6341466655 3.64E-11
154 OT LS 0.76E-08 6.7 -14340.6341466654
155 OT CG 0.76E-08 14.4 0.00000989 -14340.6341466654 7.28E-11
156 OT LS 0.88E-09 6.7 -14340.6341466653
157 OT CG 0.88E-09 16.4 0.00000989 -14340.6341466654 7.28E-12
158 OT LS 0.18E-08 6.7 -14340.6341466654
159 OT CG 0.18E-08 14.4 0.00000989 -14340.6341466654 2.00E-11
160 OT LS 0.35E-08 6.6 -14340.6341466654
161 OT CG 0.35E-08 14.3 0.00000989 -14340.6341466654 3.27E-11
162 OT LS 0.71E-08 6.7 -14340.6341466653
163 OT CG 0.71E-08 14.3 0.00000989 -14340.6341466653 6.55E-11
164 OT LS 0.79E-09 6.8 -14340.6341466652
165 OT CG 0.79E-09 16.3 0.00000989 -14340.6341466653 9.09E-12
166 OT LS 0.16E-08 7.0 -14340.6341466653
167 OT CG 0.16E-08 16.0 0.00000989 -14340.6341466653 1.46E-11
168 OT LS 0.32E-08 6.7 -14340.6341466652
169 OT CG 0.32E-08 15.9 0.00000989 -14340.6341466652 3.09E-11
170 OT LS 0.63E-08 6.6 -14340.6341466652
171 OT CG 0.63E-08 14.4 0.00000989 -14340.6341466652 6.18E-11
172 OT LS 0.73E-09 6.8 -14340.6341466651
173 OT CG 0.73E-09 14.6 0.00000989 -14340.6341466652 5.46E-12
174 OT LS 0.15E-08 6.7 -14340.6341466652
175 OT CG 0.15E-08 14.5 0.00000989 -14340.6341466652 1.46E-11
176 OT LS 0.29E-08 8.7 -14340.6341466651
177 OT CG 0.29E-08 14.3 0.00000989 -14340.6341466651 2.91E-11
178 OT LS 0.58E-08 6.7 -14340.6341466651
179 OT CG 0.58E-08 14.4 0.00000989 -14340.6341466651 5.28E-11
180 OT LS 0.12E-07 6.7 -14340.6341466650
181 OT CG 0.12E-07 16.4 0.00000989 -14340.6341466650 1.15E-10
182 OT LS 0.14E-08 6.7 -14340.6341466648
183 OT CG 0.14E-08 14.3 0.00000989 -14340.6341466649 1.09E-11
184 OT LS 0.27E-08 6.7 -14340.6341466649
185 OT CG 0.27E-08 17.3 0.00000989 -14340.6341466649 2.73E-11
186 OT LS 0.54E-08 6.7 -14340.6341466649
187 OT CG 0.54E-08 16.3 0.00000989 -14340.6341466649 5.09E-11
188 OT LS 0.11E-07 6.8 -14340.6341466648
189 OT CG 0.11E-07 14.4 0.00000989 -14340.6341466648 1.06E-10
190 OT LS 0.13E-08 6.7 -14340.6341466647
191 OT CG 0.13E-08 14.5 0.00000989 -14340.6341466648 9.09E-12
192 OT LS 0.25E-08 6.7 -14340.6341466647
193 OT CG 0.25E-08 17.6 0.00000989 -14340.6341466647 2.55E-11
194 OT LS 0.50E-08 6.7 -14340.6341466647
195 OT CG 0.50E-08 14.3 0.00000989 -14340.6341466647 4.73E-11
196 OT LS 0.10E-07 6.7 -14340.6341466646
197 OT CG 0.10E-07 16.4 0.00000989 -14340.6341466646 9.46E-11
198 OT LS 0.11E-08 6.8 -14340.6341466645
199 OT CG 0.11E-08 14.5 0.00000989 -14340.6341466646 1.27E-11
200 OT LS 0.22E-08 6.7 -14340.6341466646
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -3583.9995107797 0.0004892203
Core density on regular grids: 3583.9999684907 -0.0000315093
Total charge density on r-space grids: 0.0004577110
Total charge density g-space grids: 0.0004577110
Overlap energy of the core charge distribution: 0.00003225623332
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7154.93848754652299
Hartree energy: 2736.45780319356936
Exchange-correlation energy: -2446.46880246905766
Dispersion energy: -3.54007022154548
DFT+U energy: 20.44285251450026
Total energy: -14340.63414666455901
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000126308
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.381560 5.381560 0.236881 -0.000000
2 Cu 1 5.383239 5.383239 0.233521 -0.000000
3 Cu 1 5.381046 5.381046 0.237909 -0.000000
4 Cu 1 5.382275 5.382275 0.235451 -0.000000
5 O 2 3.234827 3.234827 -0.469654 0.000000
6 O 2 3.236969 3.236969 -0.473938 0.000000
7 Cu 1 5.380988 5.380988 0.238024 -0.000000
8 Cu 1 5.383504 5.383504 0.232993 -0.000000
9 Cu 1 5.381727 5.381727 0.236547 -0.000000
10 Cu 1 5.380235 5.380235 0.239529 0.000000
11 O 2 3.235859 3.235859 -0.471719 0.000000
12 O 2 3.236831 3.236831 -0.473661 0.000000
13 Cu 1 5.380661 5.380661 0.238678 -0.000000
14 Cu 1 5.384689 5.384689 0.230623 -0.000000
15 Cu 1 5.381049 5.381049 0.237902 -0.000000
16 Cu 1 5.380725 5.380725 0.238550 -0.000000
17 O 2 3.235880 3.235880 -0.471761 0.000000
18 O 2 3.235490 3.235490 -0.470979 0.000000
19 Cu 1 5.382126 5.382126 0.235748 -0.000000
20 Cu 1 5.383662 5.383662 0.232676 -0.000000
21 Cu 1 5.379247 5.379247 0.241507 -0.000000
22 Cu 1 5.381564 5.381564 0.236872 -0.000000
23 O 2 3.235664 3.235664 -0.471329 0.000000
24 O 2 3.235834 3.235834 -0.471667 0.000000
25 Cu 1 5.383116 5.383116 0.233769 -0.000000
26 Cu 1 5.381481 5.381481 0.237038 -0.000000
27 Cu 1 5.380196 5.380196 0.239608 -0.000000
28 Cu 1 5.384218 5.384218 0.231564 -0.000000
29 O 2 3.236504 3.236504 -0.473007 0.000000
30 O 2 3.236893 3.236893 -0.473786 0.000000
31 Cu 1 5.384089 5.384089 0.231821 -0.000000
32 Cu 1 5.381496 5.381496 0.237007 -0.000000
33 Cu 1 5.380265 5.380265 0.239469 -0.000000
34 Cu 1 5.382430 5.382430 0.235140 -0.000000
35 O 2 3.236936 3.236936 -0.473872 0.000000
36 O 2 3.236646 3.236646 -0.473292 0.000000
37 Cu 1 5.383375 5.383375 0.233251 -0.000000
38 Cu 1 5.384223 5.384223 0.231554 -0.000000
39 Cu 1 5.378828 5.378828 0.242345 -0.000000
40 Cu 1 5.381443 5.381443 0.237114 -0.000000
41 O 2 3.235834 3.235834 -0.471669 0.000000
42 O 2 3.235823 3.235823 -0.471646 0.000000
43 Cu 1 5.382491 5.382491 0.235018 -0.000000
44 Cu 1 5.383516 5.383516 0.232969 -0.000000
45 Cu 1 5.378684 5.378684 0.242631 -0.000000
46 Cu 1 5.383667 5.383667 0.232667 -0.000000
47 O 2 3.235865 3.235865 -0.471730 0.000000
48 O 2 3.236633 3.236633 -0.473266 0.000000
49 Cu 1 5.381320 5.381320 0.237361 -0.000000
50 Cu 1 5.383457 5.383457 0.233086 -0.000000
51 Cu 1 5.380623 5.380623 0.238755 -0.000000
52 Cu 1 5.383164 5.383164 0.233671 -0.000000
53 O 2 3.236270 3.236270 -0.472539 0.000000
54 O 2 3.236715 3.236715 -0.473430 0.000000
55 Cu 1 5.382649 5.382649 0.234702 -0.000000
56 Cu 1 5.383478 5.383478 0.233044 -0.000000
57 Cu 1 5.381056 5.381056 0.237889 -0.000000
58 Cu 1 5.382204 5.382204 0.235592 -0.000000
59 O 2 3.236757 3.236757 -0.473514 0.000000
60 O 2 3.236940 3.236940 -0.473880 0.000000
61 Cu 1 5.382713 5.382713 0.234573 -0.000000
62 Cu 1 5.384594 5.384594 0.230811 -0.000000
63 Cu 1 5.379548 5.379548 0.240905 -0.000000
64 Cu 1 5.381791 5.381791 0.236418 -0.000000
65 O 2 3.236433 3.236433 -0.472867 0.000000
66 O 2 3.236560 3.236560 -0.473120 0.000000
67 Cu 1 5.381444 5.381444 0.237113 -0.000000
68 Cu 1 5.384545 5.384545 0.230911 -0.000000
69 Cu 1 5.379065 5.379066 0.241869 -0.000000
70 Cu 1 5.383595 5.383595 0.232810 -0.000000
71 O 2 3.236386 3.236386 -0.472773 0.000000
72 O 2 3.236480 3.236480 -0.472961 0.000000
73 Cu 1 5.380412 5.380412 0.239175 0.000000
74 Cu 1 5.385393 5.385393 0.229213 -0.000000
75 Cu 1 5.381271 5.381271 0.237458 -0.000000
76 Cu 1 5.381941 5.381941 0.236118 -0.000000
77 O 2 3.236318 3.236318 -0.472637 0.000000
78 O 2 3.236376 3.236376 -0.472751 0.000000
79 Cu 1 5.381727 5.381727 0.236546 -0.000000
80 Cu 1 5.384501 5.384502 0.230997 -0.000000
81 Cu 1 5.382713 5.382713 0.234575 -0.000000
82 Cu 1 5.380451 5.380451 0.239098 -0.000000
83 O 2 3.236300 3.236300 -0.472599 0.000000
84 O 2 3.236823 3.236823 -0.473647 0.000000
85 Cu 1 5.379578 5.379578 0.240843 -0.000000
86 Cu 1 5.385395 5.385395 0.229211 0.000000
87 Cu 1 5.381505 5.381505 0.236990 -0.000000
88 Cu 1 5.380325 5.380325 0.239350 -0.000000
89 O 2 3.235553 3.235553 -0.471105 0.000000
90 O 2 3.235569 3.235569 -0.471138 0.000000
91 Cu 1 5.380247 5.380247 0.239506 -0.000000
92 Cu 1 5.385903 5.385903 0.228193 0.000000
93 Cu 1 5.379838 5.379838 0.240325 -0.000000
94 Cu 1 5.380413 5.380413 0.239174 0.000000
95 O 2 3.235971 3.235971 -0.471942 0.000000
96 O 2 3.235360 3.235360 -0.470719 0.000000
97 Cu 1 5.380673 5.380673 0.238653 -0.000000
98 Cu 1 5.384241 5.384241 0.231518 -0.000000
99 Cu 1 5.380269 5.380270 0.239461 -0.000000
100 Cu 1 5.382370 5.382370 0.235260 -0.000000
101 O 2 3.235739 3.235739 -0.471479 0.000000
102 O 2 3.236381 3.236380 -0.472761 0.000000
103 Cu 1 5.383201 5.383201 0.233597 -0.000000
104 Cu 1 5.383035 5.383035 0.233930 -0.000000
105 Cu 1 5.382220 5.382220 0.235560 -0.000000
106 Cu 1 5.379548 5.379548 0.240904 -0.000000
107 O 2 3.236582 3.236582 -0.473163 0.000000
108 O 2 3.236336 3.236336 -0.472673 0.000000
109 Cu 1 5.382766 5.382766 0.234468 -0.000000
110 Cu 1 5.383786 5.383787 0.232427 -0.000000
111 Cu 1 5.380510 5.380510 0.238981 -0.000000
112 Cu 1 5.380463 5.380463 0.239075 -0.000000
113 O 2 3.236509 3.236509 -0.473019 0.000000
114 O 2 3.235954 3.235954 -0.471909 0.000000
115 Cu 1 5.381273 5.381273 0.237454 -0.000000
116 Cu 1 5.384743 5.384743 0.230515 -0.000000
117 Cu 1 5.378837 5.378837 0.242326 -0.000000
118 Cu 1 5.382130 5.382130 0.235741 -0.000000
119 O 2 3.235922 3.235922 -0.471843 0.000000
120 O 2 3.236293 3.236293 -0.472587 0.000000
121 Cu 1 5.381275 5.381275 0.237449 0.000000
122 Cu 1 5.381381 5.381381 0.237237 -0.000000
123 Cu 1 5.379136 5.379136 0.241728 -0.000000
124 Cu 1 5.385199 5.385199 0.229603 0.000000
125 O 2 3.236584 3.236584 -0.473168 0.000000
126 O 2 3.236087 3.236086 -0.472173 0.000000
127 Cu 1 5.383420 5.383420 0.233161 -0.000000
128 Cu 1 5.381530 5.381531 0.236939 -0.000000
129 Cu 1 5.381679 5.381679 0.236641 -0.000000
130 Cu 1 5.383756 5.383756 0.232488 -0.000000
131 O 2 3.237099 3.237099 -0.474198 0.000000
132 O 2 3.236680 3.236680 -0.473360 0.000000
133 Cu 1 5.384531 5.384531 0.230939 -0.000000
134 Cu 1 5.382244 5.382244 0.235513 -0.000000
135 Cu 1 5.380221 5.380221 0.239558 -0.000000
136 Cu 1 5.381832 5.381832 0.236337 -0.000000
137 O 2 3.236461 3.236461 -0.472922 0.000000
138 O 2 3.236702 3.236702 -0.473403 0.000000
139 Cu 1 5.382678 5.382678 0.234645 -0.000000
140 Cu 1 5.382991 5.382991 0.234018 -0.000000
141 Cu 1 5.378206 5.378206 0.243588 -0.000000
142 Cu 1 5.384609 5.384609 0.230782 -0.000000
143 O 2 3.236019 3.236019 -0.472037 -0.000000
144 O 2 3.236105 3.236105 -0.472209 0.000000
145 Cu 1 5.380903 5.380903 0.238195 0.000000
146 Cu 1 5.382542 5.382542 0.234916 -0.000000
147 Cu 1 5.378909 5.378909 0.242183 -0.000000
148 Cu 1 5.384224 5.384224 0.231553 0.000000
149 O 2 3.236980 3.236980 -0.473961 0.000000
150 O 2 3.235670 3.235670 -0.471341 0.000000
151 Cu 1 5.383747 5.383747 0.232505 -0.000000
152 Cu 1 5.379481 5.379481 0.241038 -0.000000
153 Cu 1 5.380638 5.380638 0.238723 -0.000000
154 Cu 1 5.383521 5.383521 0.232958 -0.000000
155 O 2 3.236658 3.236658 -0.473317 0.000000
156 O 2 3.235941 3.235941 -0.471883 0.000000
157 Cu 1 5.383851 5.383851 0.232299 -0.000000
158 Cu 1 5.382674 5.382674 0.234652 -0.000000
159 Cu 1 5.378345 5.378346 0.243309 -0.000000
160 Cu 1 5.382600 5.382600 0.234799 -0.000000
161 O 2 3.236638 3.236638 -0.473276 0.000000
162 O 2 3.236100 3.236100 -0.472200 0.000000
163 Cu 1 5.382905 5.382905 0.234191 -0.000000
164 Cu 1 5.383408 5.383408 0.233184 -0.000000
165 Cu 1 5.377751 5.377751 0.244498 -0.000000
166 Cu 1 5.384532 5.384532 0.230936 -0.000000
167 O 2 3.236843 3.236843 -0.473686 0.000000
168 O 2 3.236606 3.236606 -0.473212 0.000000
169 Cu 1 5.381194 5.381194 0.237612 -0.000000
170 Cu 1 5.383795 5.383795 0.232410 -0.000000
171 Cu 1 5.379138 5.379138 0.241724 -0.000000
172 Cu 1 5.381820 5.381820 0.236361 -0.000000
173 O 2 3.236414 3.236414 -0.472828 0.000000
174 O 2 3.236352 3.236352 -0.472705 0.000000
175 Cu 1 5.382857 5.382857 0.234285 -0.000000
176 Cu 1 5.383700 5.383700 0.232601 -0.000000
177 Cu 1 5.382441 5.382441 0.235119 -0.000000
178 Cu 1 5.380572 5.380572 0.238857 -0.000000
179 O 2 3.236503 3.236503 -0.473006 0.000000
180 O 2 3.235659 3.235659 -0.471319 0.000000
181 Cu 1 5.382872 5.382872 0.234257 -0.000000
182 Cu 1 5.384785 5.384785 0.230431 -0.000000
183 Cu 1 5.381053 5.381053 0.237895 -0.000000
184 Cu 1 5.379872 5.379872 0.240257 -0.000000
185 O 2 3.236871 3.236871 -0.473743 0.000000
186 O 2 3.235685 3.235685 -0.471371 0.000000
187 Cu 1 5.381443 5.381443 0.237114 -0.000000
188 Cu 1 5.385694 5.385694 0.228612 0.000000
189 Cu 1 5.377466 5.377466 0.245068 0.000000
190 Cu 1 5.381537 5.381537 0.236925 -0.000000
191 O 2 3.236081 3.236081 -0.472162 0.000000
192 O 2 3.235593 3.235593 -0.471185 0.000000
193 Cu 1 5.380897 5.380897 0.238207 -0.000000
194 Cu 1 5.384982 5.384982 0.230036 -0.000000
195 Cu 1 5.381596 5.381596 0.236807 -0.000000
196 Cu 1 5.381577 5.381577 0.236846 -0.000000
197 O 2 3.235690 3.235689 -0.471379 0.000000
198 O 2 3.236143 3.236143 -0.472287 0.000000
199 Cu 1 5.381494 5.381494 0.237012 -0.000000
200 Cu 1 5.383714 5.383714 0.232572 -0.000000
201 Cu 1 5.383091 5.383091 0.233818 -0.000000
202 Cu 1 5.378927 5.378927 0.242145 -0.000000
203 O 2 3.235479 3.235479 -0.470958 0.000000
204 O 2 3.236388 3.236388 -0.472777 0.000000
205 Cu 1 5.381846 5.381846 0.236309 -0.000000
206 Cu 1 5.384779 5.384779 0.230442 0.000000
207 Cu 1 5.381533 5.381533 0.236934 -0.000000
208 Cu 1 5.380418 5.380418 0.239163 -0.000000
209 O 2 3.236444 3.236444 -0.472887 0.000000
210 O 2 3.236365 3.236365 -0.472730 0.000000
211 Cu 1 5.380144 5.380144 0.239712 -0.000000
212 Cu 1 5.385744 5.385744 0.228513 0.000000
213 Cu 1 5.379184 5.379184 0.241632 -0.000000
214 Cu 1 5.381805 5.381805 0.236390 -0.000000
215 O 2 3.235779 3.235779 -0.471559 0.000000
216 O 2 3.235845 3.235845 -0.471690 0.000000
217 Cu 1 5.380253 5.380253 0.239495 0.000000
218 Cu 1 5.382768 5.382768 0.234464 -0.000000
219 Cu 1 5.381474 5.381474 0.237052 -0.000000
220 Cu 1 5.384427 5.384427 0.231146 -0.000000
221 O 2 3.235864 3.235864 -0.471728 0.000000
222 O 2 3.236187 3.236187 -0.472374 0.000000
223 Cu 1 5.382990 5.382990 0.234021 -0.000000
224 Cu 1 5.380980 5.380980 0.238039 -0.000000
225 Cu 1 5.381182 5.381182 0.237635 -0.000000
226 Cu 1 5.382602 5.382602 0.234796 -0.000000
227 O 2 3.236834 3.236834 -0.473668 0.000000
228 O 2 3.236907 3.236907 -0.473814 0.000000
229 Cu 1 5.382604 5.382604 0.234792 -0.000000
230 Cu 1 5.383710 5.383710 0.232579 -0.000000
231 Cu 1 5.379148 5.379148 0.241703 -0.000000
232 Cu 1 5.382967 5.382967 0.234065 -0.000000
233 O 2 3.235790 3.235790 -0.471579 0.000000
234 O 2 3.235363 3.235363 -0.470726 0.000000
235 Cu 1 5.380336 5.380336 0.239327 0.000000
236 Cu 1 5.383794 5.383794 0.232412 -0.000000
237 Cu 1 5.379370 5.379370 0.241260 -0.000000
238 Cu 1 5.384236 5.384236 0.231529 -0.000000
239 O 2 3.236071 3.236071 -0.472142 0.000000
240 O 2 3.236117 3.236117 -0.472234 0.000000
241 Cu 1 5.380621 5.380621 0.238757 -0.000000
242 Cu 1 5.382536 5.382536 0.234928 -0.000000
243 Cu 1 5.380721 5.380721 0.238558 -0.000000
244 Cu 1 5.382786 5.382787 0.234427 -0.000000
245 O 2 3.235581 3.235581 -0.471163 0.000000
246 O 2 3.236165 3.236165 -0.472330 0.000000
247 Cu 1 5.382244 5.382244 0.235511 -0.000000
248 Cu 1 5.381081 5.381081 0.237839 -0.000000
249 Cu 1 5.381389 5.381389 0.237223 -0.000000
250 Cu 1 5.382008 5.382008 0.235984 -0.000000
251 O 2 3.236774 3.236774 -0.473547 0.000000
252 O 2 3.235523 3.235522 -0.471045 0.000000
253 Cu 1 5.383019 5.383019 0.233962 -0.000000
254 Cu 1 5.383380 5.383380 0.233240 -0.000000
255 Cu 1 5.378859 5.378859 0.242282 0.000000
256 Cu 1 5.382629 5.382629 0.234742 -0.000000
257 O 2 3.235835 3.235835 -0.471670 0.000000
258 O 2 3.235447 3.235447 -0.470894 0.000000
259 Cu 1 5.382028 5.382028 0.235944 -0.000000
260 Cu 1 5.383761 5.383761 0.232478 -0.000000
261 Cu 1 5.378940 5.378940 0.242119 -0.000000
262 Cu 1 5.383394 5.383394 0.233212 -0.000000
263 O 2 3.236352 3.236352 -0.472704 0.000000
264 O 2 3.235749 3.235749 -0.471497 0.000000
265 Cu 1 5.381722 5.381722 0.236555 -0.000000
266 Cu 1 5.385635 5.385635 0.228730 -0.000000
267 Cu 1 5.382216 5.382216 0.235568 -0.000000
268 Cu 1 5.378043 5.378043 0.243913 0.000000
269 O 2 3.235487 3.235487 -0.470974 0.000000
270 O 2 3.235058 3.235058 -0.470117 0.000000
271 Cu 1 5.382264 5.382264 0.235471 -0.000000
272 Cu 1 5.384750 5.384750 0.230500 -0.000000
273 Cu 1 5.383796 5.383796 0.232409 -0.000000
274 Cu 1 5.379463 5.379463 0.241073 -0.000000
275 O 2 3.235812 3.235812 -0.471624 0.000000
276 O 2 3.236052 3.236052 -0.472105 0.000000
277 Cu 1 5.381272 5.381272 0.237457 -0.000000
278 Cu 1 5.385284 5.385284 0.229432 -0.000000
279 Cu 1 5.381993 5.381993 0.236013 -0.000000
280 Cu 1 5.379514 5.379514 0.240971 0.000000
281 O 2 3.235872 3.235872 -0.471745 0.000000
282 O 2 3.235416 3.235416 -0.470833 0.000000
283 Cu 1 5.380054 5.380054 0.239893 -0.000000
284 Cu 1 5.386584 5.386584 0.226833 -0.000000
285 Cu 1 5.381744 5.381745 0.236511 -0.000000
286 Cu 1 5.381174 5.381174 0.237652 -0.000000
287 O 2 3.235190 3.235190 -0.470380 0.000000
288 O 2 3.235194 3.235194 -0.470388 0.000000
289 Cu 1 5.381435 5.381435 0.237130 -0.000000
290 Cu 1 5.383814 5.383814 0.232373 -0.000000
291 Cu 1 5.382605 5.382605 0.234791 -0.000000
292 Cu 1 5.381381 5.381381 0.237239 -0.000000
293 O 2 3.234855 3.234855 -0.469711 0.000000
294 O 2 3.236208 3.236208 -0.472415 0.000000
295 Cu 1 5.381972 5.381972 0.236057 -0.000000
296 Cu 1 5.384206 5.384206 0.231588 -0.000000
297 Cu 1 5.382528 5.382528 0.234944 -0.000000
298 Cu 1 5.380423 5.380423 0.239155 -0.000000
299 O 2 3.235490 3.235490 -0.470980 0.000000
300 O 2 3.236147 3.236147 -0.472293 0.000000
301 Cu 1 5.380921 5.380921 0.238158 -0.000000
302 Cu 1 5.385338 5.385338 0.229323 -0.000000
303 Cu 1 5.380552 5.380552 0.238895 -0.000000
304 Cu 1 5.381457 5.381457 0.237087 -0.000000
305 O 2 3.235048 3.235048 -0.470096 0.000000
306 O 2 3.235864 3.235864 -0.471727 0.000000
307 Cu 1 5.380748 5.380748 0.238505 -0.000000
308 Cu 1 5.384494 5.384494 0.231013 -0.000000
309 Cu 1 5.381437 5.381437 0.237126 -0.000000
310 Cu 1 5.382462 5.382462 0.235076 -0.000000
311 O 2 3.234691 3.234691 -0.469383 0.000000
312 O 2 3.236024 3.236024 -0.472048 0.000000
313 Cu 1 5.383356 5.383356 0.233288 -0.000000
314 Cu 1 5.381650 5.381650 0.236701 -0.000000
315 Cu 1 5.380457 5.380457 0.239087 -0.000000
316 Cu 1 5.382433 5.382433 0.235134 -0.000000
317 O 2 3.236644 3.236644 -0.473288 0.000000
318 O 2 3.236720 3.236720 -0.473441 0.000000
319 Cu 1 5.383419 5.383420 0.233161 -0.000000
320 Cu 1 5.382375 5.382375 0.235251 -0.000000
321 Cu 1 5.379491 5.379491 0.241018 0.000000
322 Cu 1 5.381386 5.381386 0.237229 -0.000000
323 O 2 3.236253 3.236252 -0.472505 0.000000
324 O 2 3.236180 3.236180 -0.472360 0.000000
325 Cu 1 5.382150 5.382150 0.235700 -0.000000
326 Cu 1 5.383508 5.383508 0.232983 -0.000000
327 Cu 1 5.378094 5.378094 0.243812 0.000000
328 Cu 1 5.383408 5.383409 0.233183 -0.000000
329 O 2 3.235851 3.235851 -0.471701 0.000000
330 O 2 3.235766 3.235765 -0.471531 0.000000
331 Cu 1 5.382734 5.382734 0.234531 -0.000000
332 Cu 1 5.382280 5.382280 0.235439 -0.000000
333 Cu 1 5.378962 5.378962 0.242077 -0.000000
334 Cu 1 5.382829 5.382829 0.234343 -0.000000
335 O 2 3.235533 3.235533 -0.471066 0.000000
336 O 2 3.236456 3.236456 -0.472913 0.000000
337 Cu 1 5.381699 5.381699 0.236603 -0.000000
338 Cu 1 5.384134 5.384134 0.231732 -0.000000
339 Cu 1 5.381928 5.381928 0.236145 -0.000000
340 Cu 1 5.381128 5.381129 0.237743 -0.000000
341 O 2 3.236112 3.236112 -0.472224 0.000000
342 O 2 3.236082 3.236082 -0.472164 0.000000
343 Cu 1 5.382173 5.382173 0.235654 -0.000000
344 Cu 1 5.383177 5.383177 0.233647 -0.000000
345 Cu 1 5.382379 5.382380 0.235241 -0.000000
346 Cu 1 5.378551 5.378551 0.242899 0.000000
347 O 2 3.236480 3.236480 -0.472961 0.000000
348 O 2 3.236491 3.236491 -0.472982 0.000000
349 Cu 1 5.381427 5.381427 0.237146 -0.000000
350 Cu 1 5.385515 5.385515 0.228970 0.000000
351 Cu 1 5.378770 5.378770 0.242460 -0.000000
352 Cu 1 5.381071 5.381071 0.237859 -0.000000
353 O 2 3.236660 3.236660 -0.473320 0.000000
354 O 2 3.235222 3.235222 -0.470444 0.000000
355 Cu 1 5.381883 5.381883 0.236235 -0.000000
356 Cu 1 5.384178 5.384178 0.231644 -0.000000
357 Cu 1 5.380739 5.380739 0.238522 -0.000000
358 Cu 1 5.381103 5.381103 0.237794 -0.000000
359 O 2 3.235456 3.235456 -0.470911 0.000000
360 O 2 3.235802 3.235802 -0.471605 0.000000
361 Cu 1 5.380969 5.380969 0.238062 -0.000000
362 Cu 1 5.385288 5.385288 0.229425 -0.000000
363 Cu 1 5.383342 5.383342 0.233317 -0.000000
364 Cu 1 5.377910 5.377909 0.244181 0.000000
365 O 2 3.236352 3.236352 -0.472705 0.000000
366 O 2 3.236174 3.236174 -0.472348 0.000000
367 Cu 1 5.381034 5.381034 0.237933 -0.000000
368 Cu 1 5.384621 5.384621 0.230759 0.000000
369 Cu 1 5.383507 5.383507 0.232986 -0.000000
370 Cu 1 5.377577 5.377577 0.244846 0.000000
371 O 2 3.235920 3.235920 -0.471839 0.000000
372 O 2 3.234343 3.234343 -0.468687 0.000000
373 Cu 1 5.378003 5.378003 0.243994 0.000000
374 Cu 1 5.386290 5.386289 0.227421 0.000000
375 Cu 1 5.382586 5.382586 0.234828 -0.000000
376 Cu 1 5.379944 5.379944 0.240113 -0.000000
377 O 2 3.235922 3.235922 -0.471844 0.000000
378 O 2 3.234849 3.234849 -0.469699 0.000000
379 Cu 1 5.378420 5.378420 0.243160 -0.000000
380 Cu 1 5.386200 5.386200 0.227599 0.000000
381 Cu 1 5.382573 5.382573 0.234855 -0.000000
382 Cu 1 5.378668 5.378668 0.242664 0.000000
383 O 2 3.235335 3.235335 -0.470670 0.000000
384 O 2 3.234691 3.234690 -0.469381 0.000000
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 Cu 1 11.000 5.689 5.689 -0.000 -0.378
3 Cu 1 11.000 5.690 5.690 -0.000 -0.379
4 Cu 1 11.000 5.689 5.689 -0.000 -0.378
5 O 2 6.000 2.622 2.622 0.000 0.755
6 O 2 6.000 2.623 2.623 -0.000 0.754
7 Cu 1 11.000 5.689 5.689 -0.000 -0.377
8 Cu 1 11.000 5.689 5.689 0.000 -0.377
9 Cu 1 11.000 5.689 5.689 -0.000 -0.378
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 O 2 6.000 2.623 2.623 0.000 0.755
12 O 2 6.000 2.623 2.623 0.000 0.754
13 Cu 1 11.000 5.688 5.688 -0.000 -0.377
14 Cu 1 11.000 5.689 5.689 -0.000 -0.379
15 Cu 1 11.000 5.688 5.688 -0.000 -0.377
16 Cu 1 11.000 5.689 5.689 -0.000 -0.378
17 O 2 6.000 2.622 2.622 0.000 0.755
18 O 2 6.000 2.622 2.622 -0.000 0.755
19 Cu 1 11.000 5.688 5.688 -0.000 -0.377
20 Cu 1 11.000 5.689 5.689 -0.000 -0.378
21 Cu 1 11.000 5.689 5.689 0.000 -0.377
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 O 2 6.000 2.623 2.623 0.000 0.755
24 O 2 6.000 2.622 2.622 0.000 0.755
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 Cu 1 11.000 5.689 5.689 -0.000 -0.378
27 Cu 1 11.000 5.689 5.689 -0.000 -0.378
28 Cu 1 11.000 5.689 5.689 0.000 -0.377
29 O 2 6.000 2.623 2.623 -0.000 0.755
30 O 2 6.000 2.623 2.623 0.000 0.754
31 Cu 1 11.000 5.689 5.689 0.000 -0.377
32 Cu 1 11.000 5.689 5.689 -0.000 -0.378
33 Cu 1 11.000 5.689 5.689 -0.000 -0.378
34 Cu 1 11.000 5.689 5.689 -0.000 -0.378
35 O 2 6.000 2.623 2.623 0.000 0.754
36 O 2 6.000 2.623 2.623 0.000 0.754
37 Cu 1 11.000 5.688 5.688 0.000 -0.376
38 Cu 1 11.000 5.689 5.689 -0.000 -0.378
39 Cu 1 11.000 5.688 5.688 0.000 -0.377
40 Cu 1 11.000 5.689 5.689 -0.000 -0.377
41 O 2 6.000 2.622 2.622 0.000 0.755
42 O 2 6.000 2.623 2.623 0.000 0.755
43 Cu 1 11.000 5.689 5.689 -0.000 -0.377
44 Cu 1 11.000 5.689 5.689 -0.000 -0.379
45 Cu 1 11.000 5.689 5.689 -0.000 -0.377
46 Cu 1 11.000 5.689 5.689 -0.000 -0.379
47 O 2 6.000 2.622 2.622 0.000 0.755
48 O 2 6.000 2.623 2.623 0.000 0.755
49 Cu 1 11.000 5.689 5.689 -0.000 -0.378
50 Cu 1 11.000 5.689 5.689 -0.000 -0.378
51 Cu 1 11.000 5.689 5.689 -0.000 -0.378
52 Cu 1 11.000 5.689 5.689 -0.000 -0.378
53 O 2 6.000 2.623 2.623 -0.000 0.755
54 O 2 6.000 2.623 2.623 -0.000 0.754
55 Cu 1 11.000 5.689 5.689 -0.000 -0.379
56 Cu 1 11.000 5.689 5.689 -0.000 -0.377
57 Cu 1 11.000 5.689 5.689 -0.000 -0.377
58 Cu 1 11.000 5.689 5.689 -0.000 -0.378
59 O 2 6.000 2.623 2.623 -0.000 0.755
60 O 2 6.000 2.623 2.623 -0.000 0.754
61 Cu 1 11.000 5.689 5.689 -0.000 -0.378
62 Cu 1 11.000 5.688 5.688 0.000 -0.377
63 Cu 1 11.000 5.689 5.689 -0.000 -0.377
64 Cu 1 11.000 5.689 5.689 -0.000 -0.378
65 O 2 6.000 2.623 2.623 -0.000 0.755
66 O 2 6.000 2.623 2.623 -0.000 0.755
67 Cu 1 11.000 5.689 5.689 -0.000 -0.377
68 Cu 1 11.000 5.689 5.689 -0.000 -0.378
69 Cu 1 11.000 5.689 5.689 -0.000 -0.378
70 Cu 1 11.000 5.689 5.689 -0.000 -0.379
71 O 2 6.000 2.623 2.623 0.000 0.754
72 O 2 6.000 2.623 2.623 0.000 0.754
73 Cu 1 11.000 5.689 5.689 0.000 -0.377
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 Cu 1 11.000 5.689 5.689 -0.000 -0.378
76 Cu 1 11.000 5.689 5.689 -0.000 -0.378
77 O 2 6.000 2.623 2.623 0.000 0.754
78 O 2 6.000 2.623 2.623 0.000 0.754
79 Cu 1 11.000 5.689 5.689 -0.000 -0.378
80 Cu 1 11.000 5.689 5.689 0.000 -0.378
81 Cu 1 11.000 5.689 5.689 -0.000 -0.377
82 Cu 1 11.000 5.689 5.689 -0.000 -0.378
83 O 2 6.000 2.623 2.623 0.000 0.754
84 O 2 6.000 2.623 2.623 -0.000 0.755
85 Cu 1 11.000 5.688 5.688 0.000 -0.377
86 Cu 1 11.000 5.688 5.688 0.000 -0.376
87 Cu 1 11.000 5.689 5.689 -0.000 -0.377
88 Cu 1 11.000 5.689 5.689 -0.000 -0.377
89 O 2 6.000 2.622 2.622 0.000 0.755
90 O 2 6.000 2.622 2.622 0.000 0.755
91 Cu 1 11.000 5.689 5.689 -0.000 -0.377
92 Cu 1 11.000 5.688 5.688 0.000 -0.376
93 Cu 1 11.000 5.689 5.689 -0.000 -0.377
94 Cu 1 11.000 5.689 5.689 0.000 -0.377
95 O 2 6.000 2.623 2.623 0.000 0.755
96 O 2 6.000 2.623 2.623 0.000 0.755
97 Cu 1 11.000 5.689 5.689 -0.000 -0.378
98 Cu 1 11.000 5.689 5.689 0.000 -0.377
99 Cu 1 11.000 5.689 5.689 -0.000 -0.377
100 Cu 1 11.000 5.689 5.689 0.000 -0.378
101 O 2 6.000 2.623 2.623 0.000 0.755
102 O 2 6.000 2.623 2.623 0.000 0.754
103 Cu 1 11.000 5.689 5.689 -0.000 -0.378
104 Cu 1 11.000 5.689 5.689 -0.000 -0.378
105 Cu 1 11.000 5.689 5.689 -0.000 -0.377
106 Cu 1 11.000 5.689 5.689 -0.000 -0.378
107 O 2 6.000 2.623 2.623 -0.000 0.755
108 O 2 6.000 2.623 2.623 0.000 0.754
109 Cu 1 11.000 5.689 5.689 -0.000 -0.378
110 Cu 1 11.000 5.690 5.690 -0.000 -0.379
111 Cu 1 11.000 5.689 5.689 -0.000 -0.377
112 Cu 1 11.000 5.689 5.689 -0.000 -0.378
113 O 2 6.000 2.623 2.623 -0.000 0.755
114 O 2 6.000 2.622 2.622 0.000 0.755
115 Cu 1 11.000 5.689 5.689 -0.000 -0.377
116 Cu 1 11.000 5.689 5.689 0.000 -0.378
117 Cu 1 11.000 5.689 5.689 0.000 -0.377
118 Cu 1 11.000 5.689 5.689 -0.000 -0.378
119 O 2 6.000 2.622 2.622 0.000 0.755
120 O 2 6.000 2.623 2.623 0.000 0.755
121 Cu 1 11.000 5.689 5.689 -0.000 -0.378
122 Cu 1 11.000 5.689 5.689 -0.000 -0.378
123 Cu 1 11.000 5.689 5.689 -0.000 -0.377
124 Cu 1 11.000 5.688 5.688 0.000 -0.376
125 O 2 6.000 2.623 2.623 0.000 0.754
126 O 2 6.000 2.623 2.623 0.000 0.754
127 Cu 1 11.000 5.689 5.689 -0.000 -0.378
128 Cu 1 11.000 5.689 5.689 -0.000 -0.378
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 Cu 1 11.000 5.689 5.689 -0.000 -0.379
131 O 2 6.000 2.623 2.623 0.000 0.753
132 O 2 6.000 2.623 2.623 0.000 0.754
133 Cu 1 11.000 5.689 5.689 0.000 -0.377
134 Cu 1 11.000 5.689 5.689 -0.000 -0.379
135 Cu 1 11.000 5.689 5.689 -0.000 -0.378
136 Cu 1 11.000 5.689 5.689 -0.000 -0.378
137 O 2 6.000 2.623 2.623 0.000 0.755
138 O 2 6.000 2.623 2.623 0.000 0.755
139 Cu 1 11.000 5.689 5.689 -0.000 -0.378
140 Cu 1 11.000 5.689 5.689 -0.000 -0.379
141 Cu 1 11.000 5.689 5.689 0.000 -0.377
142 Cu 1 11.000 5.689 5.689 0.000 -0.378
143 O 2 6.000 2.622 2.622 -0.000 0.755
144 O 2 6.000 2.623 2.623 0.000 0.754
145 Cu 1 11.000 5.689 5.689 -0.000 -0.378
146 Cu 1 11.000 5.689 5.689 -0.000 -0.378
147 Cu 1 11.000 5.689 5.689 0.000 -0.377
148 Cu 1 11.000 5.688 5.688 0.000 -0.376
149 O 2 6.000 2.623 2.623 0.000 0.754
150 O 2 6.000 2.622 2.622 0.000 0.755
151 Cu 1 11.000 5.689 5.689 -0.000 -0.378
152 Cu 1 11.000 5.689 5.689 0.000 -0.377
153 Cu 1 11.000 5.688 5.688 -0.000 -0.376
154 Cu 1 11.000 5.688 5.688 -0.000 -0.377
155 O 2 6.000 2.623 2.623 -0.000 0.754
156 O 2 6.000 2.622 2.622 0.000 0.755
157 Cu 1 11.000 5.688 5.688 0.000 -0.377
158 Cu 1 11.000 5.689 5.689 -0.000 -0.378
159 Cu 1 11.000 5.688 5.688 0.000 -0.377
160 Cu 1 11.000 5.689 5.689 -0.000 -0.377
161 O 2 6.000 2.623 2.623 0.000 0.755
162 O 2 6.000 2.622 2.622 0.000 0.755
163 Cu 1 11.000 5.689 5.689 -0.000 -0.378
164 Cu 1 11.000 5.689 5.689 -0.000 -0.378
165 Cu 1 11.000 5.689 5.689 0.000 -0.377
166 Cu 1 11.000 5.689 5.689 0.000 -0.377
167 O 2 6.000 2.623 2.623 -0.000 0.754
168 O 2 6.000 2.623 2.623 0.000 0.754
169 Cu 1 11.000 5.689 5.689 -0.000 -0.379
170 Cu 1 11.000 5.689 5.689 -0.000 -0.378
171 Cu 1 11.000 5.688 5.688 0.000 -0.377
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 O 2 6.000 2.623 2.623 0.000 0.755
174 O 2 6.000 2.623 2.623 0.000 0.755
175 Cu 1 11.000 5.689 5.689 -0.000 -0.378
176 Cu 1 11.000 5.689 5.689 -0.000 -0.378
177 Cu 1 11.000 5.689 5.689 -0.000 -0.377
178 Cu 1 11.000 5.689 5.689 -0.000 -0.377
179 O 2 6.000 2.623 2.623 -0.000 0.755
180 O 2 6.000 2.622 2.622 -0.000 0.755
181 Cu 1 11.000 5.689 5.689 -0.000 -0.378
182 Cu 1 11.000 5.689 5.689 -0.000 -0.379
183 Cu 1 11.000 5.689 5.689 -0.000 -0.377
184 Cu 1 11.000 5.688 5.688 -0.000 -0.377
185 O 2 6.000 2.623 2.623 0.000 0.755
186 O 2 6.000 2.622 2.622 -0.000 0.756
187 Cu 1 11.000 5.689 5.689 -0.000 -0.378
188 Cu 1 11.000 5.688 5.688 0.000 -0.376
189 Cu 1 11.000 5.688 5.688 0.000 -0.376
190 Cu 1 11.000 5.688 5.688 -0.000 -0.377
191 O 2 6.000 2.623 2.623 -0.000 0.755
192 O 2 6.000 2.623 2.623 0.000 0.755
193 Cu 1 11.000 5.689 5.689 -0.000 -0.378
194 Cu 1 11.000 5.689 5.689 0.000 -0.378
195 Cu 1 11.000 5.688 5.688 -0.000 -0.377
196 Cu 1 11.000 5.689 5.689 -0.000 -0.378
197 O 2 6.000 2.623 2.623 0.000 0.755
198 O 2 6.000 2.623 2.623 0.000 0.755
199 Cu 1 11.000 5.689 5.689 -0.000 -0.378
200 Cu 1 11.000 5.689 5.689 -0.000 -0.377
201 Cu 1 11.000 5.688 5.688 -0.000 -0.377
202 Cu 1 11.000 5.689 5.689 -0.000 -0.377
203 O 2 6.000 2.622 2.622 0.000 0.755
204 O 2 6.000 2.623 2.623 0.000 0.755
205 Cu 1 11.000 5.689 5.689 -0.000 -0.378
206 Cu 1 11.000 5.688 5.688 0.000 -0.376
207 Cu 1 11.000 5.688 5.688 -0.000 -0.377
208 Cu 1 11.000 5.689 5.689 -0.000 -0.377
209 O 2 6.000 2.623 2.623 0.000 0.754
210 O 2 6.000 2.623 2.623 0.000 0.755
211 Cu 1 11.000 5.689 5.689 0.000 -0.377
212 Cu 1 11.000 5.688 5.688 0.000 -0.375
213 Cu 1 11.000 5.688 5.688 0.000 -0.377
214 Cu 1 11.000 5.689 5.689 -0.000 -0.377
215 O 2 6.000 2.622 2.622 0.000 0.755
216 O 2 6.000 2.623 2.623 0.000 0.755
217 Cu 1 11.000 5.689 5.689 -0.000 -0.378
218 Cu 1 11.000 5.689 5.689 -0.000 -0.379
219 Cu 1 11.000 5.689 5.689 -0.000 -0.378
220 Cu 1 11.000 5.689 5.689 -0.000 -0.379
221 O 2 6.000 2.623 2.623 0.000 0.754
222 O 2 6.000 2.623 2.623 -0.000 0.754
223 Cu 1 11.000 5.689 5.689 -0.000 -0.378
224 Cu 1 11.000 5.689 5.689 -0.000 -0.378
225 Cu 1 11.000 5.689 5.689 -0.000 -0.378
226 Cu 1 11.000 5.689 5.689 -0.000 -0.378
227 O 2 6.000 2.623 2.623 0.000 0.754
228 O 2 6.000 2.623 2.623 -0.000 0.755
229 Cu 1 11.000 5.689 5.689 -0.000 -0.378
230 Cu 1 11.000 5.689 5.689 -0.000 -0.377
231 Cu 1 11.000 5.689 5.689 -0.000 -0.377
232 Cu 1 11.000 5.689 5.689 -0.000 -0.377
233 O 2 6.000 2.623 2.623 0.000 0.755
234 O 2 6.000 2.622 2.622 -0.000 0.755
235 Cu 1 11.000 5.689 5.689 -0.000 -0.378
236 Cu 1 11.000 5.689 5.689 0.000 -0.378
237 Cu 1 11.000 5.689 5.689 -0.000 -0.378
238 Cu 1 11.000 5.689 5.689 -0.000 -0.377
239 O 2 6.000 2.623 2.623 0.000 0.754
240 O 2 6.000 2.623 2.623 0.000 0.754
241 Cu 1 11.000 5.689 5.689 -0.000 -0.377
242 Cu 1 11.000 5.689 5.689 -0.000 -0.378
243 Cu 1 11.000 5.689 5.689 -0.000 -0.377
244 Cu 1 11.000 5.689 5.689 -0.000 -0.378
245 O 2 6.000 2.623 2.623 0.000 0.754
246 O 2 6.000 2.622 2.622 -0.000 0.755
247 Cu 1 11.000 5.689 5.689 -0.000 -0.377
248 Cu 1 11.000 5.689 5.689 -0.000 -0.377
249 Cu 1 11.000 5.689 5.689 -0.000 -0.378
250 Cu 1 11.000 5.689 5.689 -0.000 -0.378
251 O 2 6.000 2.623 2.623 -0.000 0.754
252 O 2 6.000 2.622 2.622 -0.000 0.755
253 Cu 1 11.000 5.688 5.688 -0.000 -0.377
254 Cu 1 11.000 5.689 5.689 -0.000 -0.377
255 Cu 1 11.000 5.689 5.689 0.000 -0.377
256 Cu 1 11.000 5.688 5.688 -0.000 -0.377
257 O 2 6.000 2.622 2.622 0.000 0.755
258 O 2 6.000 2.622 2.622 0.000 0.755
259 Cu 1 11.000 5.689 5.689 -0.000 -0.378
260 Cu 1 11.000 5.689 5.689 -0.000 -0.377
261 Cu 1 11.000 5.689 5.689 -0.000 -0.377
262 Cu 1 11.000 5.688 5.688 -0.000 -0.377
263 O 2 6.000 2.623 2.623 0.000 0.754
264 O 2 6.000 2.622 2.622 0.000 0.755
265 Cu 1 11.000 5.688 5.688 -0.000 -0.377
266 Cu 1 11.000 5.688 5.688 0.000 -0.377
267 Cu 1 11.000 5.689 5.689 -0.000 -0.377
268 Cu 1 11.000 5.688 5.688 0.000 -0.377
269 O 2 6.000 2.622 2.622 0.000 0.755
270 O 2 6.000 2.622 2.622 0.000 0.755
271 Cu 1 11.000 5.688 5.688 -0.000 -0.377
272 Cu 1 11.000 5.689 5.689 0.000 -0.377
273 Cu 1 11.000 5.688 5.688 -0.000 -0.377
274 Cu 1 11.000 5.689 5.689 0.000 -0.377
275 O 2 6.000 2.622 2.622 0.000 0.755
276 O 2 6.000 2.623 2.623 0.000 0.755
277 Cu 1 11.000 5.688 5.688 -0.000 -0.377
278 Cu 1 11.000 5.688 5.688 0.000 -0.376
279 Cu 1 11.000 5.689 5.689 -0.000 -0.377
280 Cu 1 11.000 5.688 5.688 -0.000 -0.377
281 O 2 6.000 2.622 2.622 -0.000 0.755
282 O 2 6.000 2.622 2.622 0.000 0.755
283 Cu 1 11.000 5.688 5.688 -0.000 -0.377
284 Cu 1 11.000 5.688 5.688 0.000 -0.375
285 Cu 1 11.000 5.689 5.689 -0.000 -0.378
286 Cu 1 11.000 5.689 5.689 -0.000 -0.377
287 O 2 6.000 2.622 2.622 0.000 0.756
288 O 2 6.000 2.622 2.622 0.000 0.755
289 Cu 1 11.000 5.689 5.689 -0.000 -0.377
290 Cu 1 11.000 5.689 5.689 -0.000 -0.378
291 Cu 1 11.000 5.689 5.689 -0.000 -0.378
292 Cu 1 11.000 5.689 5.689 -0.000 -0.378
293 O 2 6.000 2.622 2.622 0.000 0.755
294 O 2 6.000 2.623 2.623 0.000 0.755
295 Cu 1 11.000 5.689 5.689 -0.000 -0.378
296 Cu 1 11.000 5.689 5.689 -0.000 -0.378
297 Cu 1 11.000 5.689 5.689 -0.000 -0.378
298 Cu 1 11.000 5.689 5.689 -0.000 -0.378
299 O 2 6.000 2.622 2.622 0.000 0.755
300 O 2 6.000 2.623 2.623 -0.000 0.755
301 Cu 1 11.000 5.689 5.689 -0.000 -0.377
302 Cu 1 11.000 5.688 5.688 0.000 -0.377
303 Cu 1 11.000 5.688 5.688 -0.000 -0.377
304 Cu 1 11.000 5.688 5.688 -0.000 -0.377
305 O 2 6.000 2.622 2.622 0.000 0.756
306 O 2 6.000 2.622 2.622 0.000 0.755
307 Cu 1 11.000 5.689 5.689 -0.000 -0.378
308 Cu 1 11.000 5.689 5.689 -0.000 -0.378
309 Cu 1 11.000 5.689 5.689 -0.000 -0.377
310 Cu 1 11.000 5.689 5.689 -0.000 -0.377
311 O 2 6.000 2.622 2.622 0.000 0.756
312 O 2 6.000 2.622 2.622 -0.000 0.755
313 Cu 1 11.000 5.689 5.689 -0.000 -0.378
314 Cu 1 11.000 5.689 5.689 -0.000 -0.378
315 Cu 1 11.000 5.689 5.689 -0.000 -0.378
316 Cu 1 11.000 5.689 5.689 -0.000 -0.377
317 O 2 6.000 2.623 2.623 -0.000 0.755
318 O 2 6.000 2.623 2.623 -0.000 0.754
319 Cu 1 11.000 5.689 5.689 -0.000 -0.378
320 Cu 1 11.000 5.689 5.689 -0.000 -0.378
321 Cu 1 11.000 5.689 5.689 0.000 -0.377
322 Cu 1 11.000 5.689 5.689 -0.000 -0.378
323 O 2 6.000 2.623 2.623 0.000 0.755
324 O 2 6.000 2.623 2.623 -0.000 0.755
325 Cu 1 11.000 5.689 5.689 -0.000 -0.377
326 Cu 1 11.000 5.689 5.689 -0.000 -0.377
327 Cu 1 11.000 5.688 5.688 0.000 -0.376
328 Cu 1 11.000 5.689 5.689 -0.000 -0.377
329 O 2 6.000 2.622 2.622 -0.000 0.756
330 O 2 6.000 2.622 2.622 0.000 0.755
331 Cu 1 11.000 5.689 5.689 -0.000 -0.378
332 Cu 1 11.000 5.689 5.689 -0.000 -0.378
333 Cu 1 11.000 5.688 5.688 -0.000 -0.376
334 Cu 1 11.000 5.689 5.689 -0.000 -0.378
335 O 2 6.000 2.622 2.622 0.000 0.755
336 O 2 6.000 2.623 2.623 -0.000 0.755
337 Cu 1 11.000 5.689 5.689 -0.000 -0.378
338 Cu 1 11.000 5.689 5.689 -0.000 -0.379
339 Cu 1 11.000 5.689 5.689 -0.000 -0.377
340 Cu 1 11.000 5.689 5.689 -0.000 -0.378
341 O 2 6.000 2.622 2.622 0.000 0.755
342 O 2 6.000 2.623 2.623 -0.000 0.755
343 Cu 1 11.000 5.689 5.689 -0.000 -0.378
344 Cu 1 11.000 5.689 5.689 -0.000 -0.378
345 Cu 1 11.000 5.688 5.688 -0.000 -0.377
346 Cu 1 11.000 5.688 5.688 0.000 -0.377
347 O 2 6.000 2.622 2.622 -0.000 0.755
348 O 2 6.000 2.623 2.623 0.000 0.755
349 Cu 1 11.000 5.689 5.689 -0.000 -0.377
350 Cu 1 11.000 5.688 5.688 0.000 -0.376
351 Cu 1 11.000 5.688 5.688 0.000 -0.376
352 Cu 1 11.000 5.689 5.689 -0.000 -0.377
353 O 2 6.000 2.623 2.623 0.000 0.755
354 O 2 6.000 2.622 2.622 0.000 0.755
355 Cu 1 11.000 5.689 5.689 -0.000 -0.378
356 Cu 1 11.000 5.689 5.689 -0.000 -0.378
357 Cu 1 11.000 5.689 5.689 -0.000 -0.377
358 Cu 1 11.000 5.689 5.689 -0.000 -0.378
359 O 2 6.000 2.622 2.622 0.000 0.755
360 O 2 6.000 2.622 2.622 -0.000 0.756
361 Cu 1 11.000 5.689 5.689 -0.000 -0.378
362 Cu 1 11.000 5.688 5.688 0.000 -0.377
363 Cu 1 11.000 5.688 5.688 0.000 -0.376
364 Cu 1 11.000 5.688 5.688 0.000 -0.376
365 O 2 6.000 2.622 2.622 0.000 0.755
366 O 2 6.000 2.623 2.623 0.000 0.754
367 Cu 1 11.000 5.689 5.689 -0.000 -0.377
368 Cu 1 11.000 5.688 5.688 0.000 -0.375
369 Cu 1 11.000 5.688 5.688 0.000 -0.376
370 Cu 1 11.000 5.688 5.688 0.000 -0.376
371 O 2 6.000 2.622 2.622 0.000 0.755
372 O 2 6.000 2.622 2.622 0.000 0.756
373 Cu 1 11.000 5.688 5.688 0.000 -0.376
374 Cu 1 11.000 5.687 5.687 0.000 -0.374
375 Cu 1 11.000 5.689 5.689 0.000 -0.377
376 Cu 1 11.000 5.688 5.688 0.000 -0.377
377 O 2 6.000 2.622 2.622 0.000 0.755
378 O 2 6.000 2.622 2.622 0.000 0.756
379 Cu 1 11.000 5.688 5.688 0.000 -0.376
380 Cu 1 11.000 5.687 5.687 0.000 -0.374
381 Cu 1 11.000 5.688 5.688 0.000 -0.377
382 Cu 1 11.000 5.688 5.688 0.000 -0.376
383 O 2 6.000 2.622 2.622 0.000 0.755
384 O 2 6.000 2.622 2.622 0.000 0.756
Total Charge 0.000
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.724
148 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.724
212 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.724
284 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.724
374 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.724
380 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.723
1 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
2 1 0.945 0.945 0.945 0.945 0.945 4.724
2 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
3 1 0.945 0.945 0.945 0.945 0.945 4.723
3 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.945 0.945 0.945 0.945 0.945 4.723
4 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
7 1 0.945 0.945 0.945 0.945 0.945 4.723
7 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.945 0.945 0.945 0.945 0.945 4.724
8 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.723
9 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.945 0.945 0.945 0.945 0.945 4.723
13 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.945 0.945 0.945 0.945 0.945 4.724
14 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
15 1 0.945 0.945 0.945 0.945 0.945 4.723
15 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.945 0.945 0.945 0.945 0.945 4.723
16 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
19 1 0.945 0.945 0.945 0.945 0.945 4.724
19 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.945 0.945 0.945 0.945 0.945 4.724
20 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.723
22 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
26 1 0.945 0.945 0.945 0.945 0.945 4.723
26 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
27 1 0.945 0.945 0.945 0.945 0.945 4.723
27 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.945 0.945 0.945 0.945 0.945 4.724
28 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
32 1 0.945 0.945 0.945 0.945 0.945 4.723
32 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
34 1 0.945 0.945 0.945 0.945 0.945 4.723
34 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
37 1 0.945 0.945 0.945 0.945 0.945 4.724
37 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.945 0.945 0.945 0.945 0.945 4.724
38 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.945 0.945 0.945 0.945 0.945 4.723
39 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.945 0.945 0.945 0.945 0.945 4.723
40 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.723
45 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
46 1 0.945 0.945 0.945 0.945 0.945 4.724
46 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.945 0.945 0.945 0.945 0.945 4.723
49 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.945 0.945 0.945 0.945 0.945 4.724
50 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
51 1 0.945 0.945 0.945 0.945 0.945 4.723
51 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.945 0.945 0.945 0.945 0.945 4.724
52 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
56 1 0.945 0.945 0.945 0.945 0.945 4.724
56 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.723
57 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
58 1 0.945 0.945 0.945 0.945 0.945 4.723
58 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.945 0.945 0.945 0.945 0.945 4.723
61 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.945 0.945 0.945 0.945 0.945 4.724
62 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
63 1 0.945 0.945 0.945 0.945 0.945 4.723
63 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.945 0.945 0.945 0.945 0.945 4.723
67 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.945 0.945 0.945 0.945 0.945 4.724
68 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
75 1 0.945 0.945 0.945 0.945 0.945 4.723
75 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
76 1 0.945 0.945 0.945 0.945 0.945 4.723
76 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
79 1 0.945 0.945 0.945 0.945 0.945 4.724
79 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
81 1 0.945 0.945 0.945 0.945 0.945 4.724
81 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.945 0.945 0.945 0.945 0.945 4.723
85 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.723
87 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
88 1 0.945 0.945 0.945 0.945 0.945 4.723
88 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.945 0.945 0.945 0.945 0.945 4.723
91 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
92 1 0.945 0.945 0.945 0.945 0.945 4.724
92 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.945 0.945 0.945 0.945 0.945 4.723
93 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.945 0.945 0.945 0.945 0.945 4.723
94 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.945 0.945 0.945 0.945 0.945 4.723
97 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.945 0.945 0.945 0.945 0.945 4.724
98 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
99 1 0.945 0.945 0.945 0.945 0.945 4.723
99 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.945 0.945 0.945 0.945 0.945 4.724
100 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
103 1 0.945 0.945 0.945 0.945 0.945 4.724
103 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.945 0.945 0.945 0.945 0.945 4.724
104 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.945 0.945 0.945 0.945 0.945 4.723
105 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.945 0.945 0.945 0.945 0.945 4.724
109 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.945 0.945 0.945 0.945 0.945 4.723
111 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
112 1 0.945 0.945 0.945 0.945 0.945 4.723
112 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.945 0.945 0.945 0.945 0.945 4.723
115 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
117 1 0.945 0.945 0.945 0.945 0.945 4.723
117 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
122 1 0.945 0.945 0.945 0.945 0.945 4.723
122 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.723
128 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.945 0.945 0.945 0.945 0.945 4.723
129 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
130 1 0.945 0.945 0.945 0.945 0.945 4.724
130 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.945 0.945 0.945 0.945 0.945 4.724
133 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
134 1 0.945 0.945 0.945 0.945 0.945 4.723
134 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
139 1 0.945 0.945 0.945 0.945 0.945 4.724
139 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
141 1 0.945 0.945 0.945 0.945 0.945 4.723
141 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.723
145 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
146 1 0.945 0.945 0.945 0.945 0.945 4.724
146 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
148 1 0.945 0.945 0.945 0.945 0.945 4.724
148 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.945 0.945 0.945 0.945 0.945 4.723
152 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
153 1 0.945 0.945 0.945 0.945 0.945 4.723
153 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.724
157 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.945 0.945 0.945 0.945 0.945 4.724
158 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.945 0.945 0.945 0.945 0.945 4.724
160 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.723
163 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.724
164 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
165 1 0.945 0.945 0.945 0.945 0.945 4.723
165 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.724
166 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
169 1 0.945 0.945 0.945 0.945 0.945 4.723
169 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
176 1 0.945 0.945 0.945 0.945 0.945 4.723
176 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
177 1 0.945 0.945 0.945 0.945 0.945 4.724
177 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.724
181 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
182 1 0.945 0.945 0.945 0.945 0.945 4.724
182 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
187 1 0.945 0.945 0.945 0.945 0.945 4.723
187 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
188 1 0.945 0.945 0.945 0.945 0.945 4.724
188 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
193 1 0.945 0.945 0.945 0.945 0.945 4.723
193 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.723
196 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.945 0.945 0.945 0.945 0.945 4.724
201 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
202 1 0.945 0.945 0.945 0.945 0.945 4.723
202 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
205 1 0.945 0.945 0.945 0.945 0.945 4.724
205 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.724
206 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
207 1 0.945 0.945 0.945 0.945 0.945 4.724
207 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.945 0.945 0.945 0.945 0.945 4.723
211 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.724
212 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.945 0.945 0.945 0.945 0.945 4.723
213 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
214 1 0.945 0.945 0.945 0.945 0.945 4.724
214 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
217 1 0.945 0.945 0.945 0.945 0.945 4.723
217 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
218 1 0.945 0.945 0.945 0.945 0.945 4.723
218 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
219 1 0.945 0.945 0.945 0.945 0.945 4.723
219 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
220 1 0.945 0.945 0.945 0.945 0.945 4.724
220 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
223 1 0.945 0.945 0.945 0.945 0.945 4.724
223 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
224 1 0.945 0.945 0.945 0.945 0.945 4.723
224 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
225 1 0.945 0.945 0.945 0.945 0.945 4.723
225 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
226 1 0.945 0.945 0.945 0.945 0.945 4.723
226 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
229 1 0.945 0.945 0.945 0.945 0.945 4.723
229 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
230 1 0.945 0.945 0.945 0.945 0.945 4.724
230 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
231 1 0.945 0.945 0.945 0.945 0.945 4.723
231 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
232 1 0.945 0.945 0.945 0.945 0.945 4.724
232 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
235 1 0.945 0.945 0.945 0.945 0.945 4.723
235 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
236 1 0.945 0.945 0.945 0.945 0.945 4.724
236 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
237 1 0.945 0.945 0.945 0.945 0.945 4.723
237 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
238 1 0.945 0.945 0.945 0.945 0.945 4.724
238 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
241 1 0.945 0.945 0.945 0.945 0.945 4.723
241 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
242 1 0.945 0.945 0.945 0.945 0.945 4.723
242 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
243 1 0.945 0.945 0.945 0.945 0.945 4.723
243 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
244 1 0.945 0.945 0.945 0.945 0.945 4.724
244 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
247 1 0.945 0.945 0.945 0.945 0.945 4.724
247 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
248 1 0.945 0.945 0.945 0.945 0.945 4.723
248 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
249 1 0.945 0.945 0.945 0.945 0.945 4.723
249 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
250 1 0.945 0.945 0.945 0.945 0.945 4.723
250 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
253 1 0.945 0.945 0.945 0.945 0.945 4.724
253 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
254 1 0.945 0.945 0.945 0.945 0.945 4.724
254 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
255 1 0.945 0.945 0.945 0.945 0.945 4.723
255 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
256 1 0.945 0.945 0.945 0.945 0.945 4.724
256 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
259 1 0.945 0.945 0.945 0.945 0.945 4.723
259 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
260 1 0.945 0.945 0.945 0.945 0.945 4.724
260 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
261 1 0.945 0.945 0.945 0.945 0.945 4.723
261 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
262 1 0.945 0.945 0.945 0.945 0.945 4.724
262 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
265 1 0.945 0.945 0.945 0.945 0.945 4.723
265 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
266 1 0.945 0.945 0.945 0.945 0.945 4.724
266 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
267 1 0.945 0.945 0.945 0.945 0.945 4.723
267 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
268 1 0.945 0.945 0.945 0.945 0.945 4.723
268 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
271 1 0.945 0.945 0.945 0.945 0.945 4.724
271 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
272 1 0.945 0.945 0.945 0.945 0.945 4.724
272 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
273 1 0.945 0.945 0.945 0.945 0.945 4.724
273 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
274 1 0.945 0.945 0.945 0.945 0.945 4.723
274 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
277 1 0.945 0.945 0.945 0.945 0.945 4.723
277 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
278 1 0.945 0.945 0.945 0.945 0.945 4.724
278 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
279 1 0.945 0.945 0.945 0.945 0.945 4.724
279 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
280 1 0.945 0.945 0.945 0.945 0.945 4.723
280 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
283 1 0.945 0.945 0.945 0.945 0.945 4.723
283 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
284 1 0.945 0.945 0.945 0.945 0.945 4.724
284 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
285 1 0.945 0.945 0.945 0.945 0.945 4.724
285 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
286 1 0.945 0.945 0.945 0.945 0.945 4.723
286 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
289 1 0.945 0.945 0.945 0.945 0.945 4.724
289 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
290 1 0.945 0.945 0.945 0.945 0.945 4.724
290 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
291 1 0.945 0.945 0.945 0.945 0.945 4.724
291 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
292 1 0.945 0.945 0.945 0.945 0.945 4.723
292 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
295 1 0.945 0.945 0.945 0.945 0.945 4.723
295 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
296 1 0.945 0.945 0.945 0.945 0.945 4.724
296 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
297 1 0.945 0.945 0.945 0.945 0.945 4.724
297 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
298 1 0.945 0.945 0.945 0.945 0.945 4.723
298 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
301 1 0.945 0.945 0.945 0.945 0.945 4.723
301 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
302 1 0.945 0.945 0.945 0.945 0.945 4.724
302 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
303 1 0.945 0.945 0.945 0.945 0.945 4.723
303 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
304 1 0.945 0.945 0.945 0.945 0.945 4.724
304 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
307 1 0.945 0.945 0.945 0.945 0.945 4.724
307 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
308 1 0.945 0.945 0.945 0.945 0.945 4.724
308 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
309 1 0.945 0.945 0.945 0.945 0.945 4.723
309 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
310 1 0.945 0.945 0.945 0.945 0.945 4.723
310 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
313 1 0.945 0.945 0.945 0.945 0.945 4.724
313 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
314 1 0.945 0.945 0.945 0.945 0.945 4.723
314 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
315 1 0.945 0.945 0.945 0.945 0.945 4.723
315 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
316 1 0.945 0.945 0.945 0.945 0.945 4.724
316 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
319 1 0.945 0.945 0.945 0.945 0.945 4.724
319 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
320 1 0.945 0.945 0.945 0.945 0.945 4.723
320 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
321 1 0.945 0.945 0.945 0.945 0.945 4.723
321 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
322 1 0.945 0.945 0.945 0.945 0.945 4.723
322 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
325 1 0.945 0.945 0.945 0.945 0.945 4.724
325 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
326 1 0.945 0.945 0.945 0.945 0.945 4.724
326 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
327 1 0.945 0.945 0.945 0.945 0.945 4.723
327 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
328 1 0.945 0.945 0.945 0.945 0.945 4.724
328 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
331 1 0.945 0.945 0.945 0.945 0.945 4.724
331 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
332 1 0.945 0.945 0.945 0.945 0.945 4.723
332 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
333 1 0.945 0.945 0.945 0.945 0.945 4.723
333 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
334 1 0.945 0.945 0.945 0.945 0.945 4.724
334 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
337 1 0.945 0.945 0.945 0.945 0.945 4.723
337 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
338 1 0.945 0.945 0.945 0.945 0.945 4.724
338 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
339 1 0.945 0.945 0.945 0.945 0.945 4.723
339 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
340 1 0.945 0.945 0.945 0.945 0.945 4.723
340 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
343 1 0.945 0.945 0.945 0.945 0.945 4.723
343 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
344 1 0.945 0.945 0.945 0.945 0.945 4.724
344 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
345 1 0.945 0.945 0.945 0.945 0.945 4.724
345 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
346 1 0.945 0.945 0.945 0.945 0.945 4.723
346 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
349 1 0.945 0.945 0.945 0.945 0.945 4.723
349 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
350 1 0.945 0.945 0.945 0.945 0.945 4.724
350 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
351 1 0.945 0.945 0.945 0.945 0.945 4.723
351 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
352 1 0.945 0.945 0.945 0.945 0.945 4.723
352 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
355 1 0.945 0.945 0.945 0.945 0.945 4.723
355 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
356 1 0.945 0.945 0.945 0.945 0.945 4.724
356 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
357 1 0.945 0.945 0.945 0.945 0.945 4.723
357 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
358 1 0.945 0.945 0.945 0.945 0.945 4.723
358 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
361 1 0.945 0.945 0.945 0.945 0.945 4.723
361 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
362 1 0.945 0.945 0.945 0.945 0.945 4.724
362 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
363 1 0.945 0.945 0.945 0.945 0.945 4.724
363 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
364 1 0.945 0.945 0.945 0.945 0.945 4.723
364 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
367 1 0.945 0.945 0.945 0.945 0.945 4.723
367 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
368 1 0.945 0.945 0.945 0.945 0.945 4.724
368 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
369 1 0.945 0.945 0.945 0.945 0.945 4.724
369 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
370 1 0.945 0.945 0.945 0.945 0.945 4.723
370 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
373 1 0.945 0.945 0.945 0.945 0.945 4.723
373 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
374 1 0.945 0.945 0.945 0.945 0.945 4.724
374 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
375 1 0.945 0.945 0.945 0.945 0.945 4.724
375 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
376 1 0.945 0.945 0.945 0.945 0.945 4.724
376 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
379 1 0.945 0.945 0.945 0.945 0.945 4.723
379 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
380 1 0.945 0.945 0.945 0.945 0.945 4.724
380 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
381 1 0.945 0.945 0.945 0.945 0.945 4.724
381 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
382 1 0.945 0.945 0.945 0.945 0.945 4.723
382 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.634146664548098
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -14340.6341466645
Internal Pressure [bar] = -852.4221776494
Real energy change = -0.0504728574
Predicted change in energy = -0.0004682330
Scaling factor = 0.0000000000
Step size = 0.0056363380
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 2076.408
Convergence check :
Max. step size = 0.0056363380
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0007901506
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0034038160
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0004726209
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -952.4221776494
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
CELL| Volume [angstrom^3]: 4809.058
CELL| Vector a [angstrom]: 16.877 0.000 0.000 |a| = 16.877
CELL| Vector b [angstrom]: -0.005 16.882 0.000 |b| = 16.882
CELL| Vector c [angstrom]: 0.005 0.002 16.879 |c| = 16.879
CELL| Angle (b,c), alpha [degree]: 89.995
CELL| Angle (a,c), beta [degree]: 89.982
CELL| Angle (a,b), gamma [degree]: 90.016
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1022592 cutoff [a.u.] 200.00
count for grid 2: 607232 cutoff [a.u.] 66.67
count for grid 3: 411495 cutoff [a.u.] 22.22
count for grid 4: 374144 cutoff [a.u.] 7.41
total gridlevel count : 2415463
PW_GRID| Information for grid number 53
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3220E-02 Volume (a.u.^3) 32453.1347
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 104976.0 104976 104976
PW_GRID| G-Rays 486.0 486 486
PW_GRID| Real Space Points 104976.0 139968 93312
PW_GRID| Information for grid number 54
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1878E-01 Volume (a.u.^3) 32453.1347
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 18000.0 18120 17880
PW_GRID| G-Rays 150.0 151 149
PW_GRID| Real Space Points 18000.0 28800 14400
PW_GRID| Information for grid number 55
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.8695E-01 Volume (a.u.^3) 32453.1347
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3888.0 3960 3816
PW_GRID| G-Rays 54.0 55 53
PW_GRID| Real Space Points 3888.0 3888 3888
PW_GRID| Information for grid number 56
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5071 Volume (a.u.^3) 32453.1347
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 720 600
PW_GRID| G-Rays 16.7 18 15
PW_GRID| Real Space Points 666.7 800 600
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 53
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 25
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Information for grid number 54
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 20
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 20
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.0 70 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 60.0 60 60
RS_GRID| Information for grid number 55
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 56
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00020000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 14.5 0.00010812 -14340.2358405358 -1.43E+04
2 OT LS 0.60E+00 6.0 -14340.3246886843
3 OT CG 0.60E+00 13.4 0.00008673 -14340.5110883708 -2.75E-01
4 OT LS 0.13E+01 6.8 -14340.6126752250
5 OT CG 0.13E+01 14.4 0.00019673 -14340.5676123723 -5.65E-02
6 OT LS 0.22E+00 6.8 -14337.6770662994
7 OT CG 0.22E+00 14.4 0.00007053 -14340.6130375698 -4.54E-02
8 OT LS 0.57E-01 6.8 -14340.5843577792
9 OT CG 0.57E-01 14.5 0.00006527 -14340.6064211508 6.62E-03
10 OT LS 0.15E-01 6.7 -14340.6004336333
11 OT CG 0.15E-01 15.6 0.00006402 -14340.6048538747 1.57E-03
12 OT LS 0.42E-02 6.7 -14340.6033269391
13 OT CG 0.42E-02 14.5 0.00006368 -14340.6044415979 4.12E-04
14 OT LS 0.11E-02 8.6 -14340.6040322112
15 OT CG 0.11E-02 14.4 0.00006360 -14340.6043301469 1.11E-04
16 OT LS 0.31E-03 6.7 -14340.6042189092
17 OT CG 0.31E-03 14.3 0.00006357 -14340.6042997959 3.04E-05
18 OT LS 0.85E-04 6.7 -14340.6042694607
19 OT CG 0.85E-04 14.4 0.00006356 -14340.6042915139 8.28E-06
20 OT LS 0.23E-04 6.8 -14340.6042832332
21 OT CG 0.23E-04 14.5 0.00006356 -14340.6042892528 2.26E-06
22 OT LS 0.64E-05 6.7 -14340.6042869917
23 OT CG 0.64E-05 15.8 0.00006356 -14340.6042886354 6.17E-07
24 OT LS 0.17E-05 6.7 -14340.6042880179
25 OT CG 0.17E-05 14.3 0.00006356 -14340.6042884668 1.69E-07
26 OT LS 0.47E-06 6.7 -14340.6042882982
27 OT CG 0.47E-06 14.4 0.00006356 -14340.6042884207 4.60E-08
28 OT LS 0.13E-06 6.8 -14340.6042883747
29 OT CG 0.13E-06 14.3 0.00006356 -14340.6042884081 1.26E-08
30 OT LS 0.35E-07 6.7 -14340.6042883956
31 OT CG 0.35E-07 14.4 0.00006356 -14340.6042884047 3.43E-09
32 OT LS 0.97E-08 6.7 -14340.6042884013
33 OT CG 0.97E-08 15.6 0.00006356 -14340.6042884038 9.42E-10
34 OT LS 0.26E-08 6.7 -14340.6042884028
35 OT CG 0.26E-08 14.3 0.00006356 -14340.6042884035 2.55E-10
36 OT LS 0.72E-09 6.8 -14340.6042884033
37 OT CG 0.72E-09 14.5 0.00006356 -14340.6042884034 7.09E-11
38 OT LS 0.20E-09 6.7 -14340.6042884034
39 OT CG 0.20E-09 14.5 0.00006356 -14340.6042884034 1.82E-11
40 OT LS 0.55E-10 6.8 -14340.6042884034
41 OT CG 0.55E-10 16.1 0.00006356 -14340.6042884034 5.46E-12
42 OT LS 0.11E-09 6.8 -14340.6042884034
43 OT CG 0.11E-09 14.3 0.00006356 -14340.6042884034 9.09E-12
44 OT LS 0.32E-10 6.7 -14340.6042884034
45 OT CG 0.32E-10 14.4 0.00006356 -14340.6042884034 5.46E-12
46 OT LS 0.65E-10 6.8 -14340.6042884034
47 OT CG 0.65E-10 14.3 0.00006356 -14340.6042884034 3.64E-12
48 OT LS 0.22E-10 6.7 -14340.6042884034
49 OT CG 0.22E-10 14.3 0.00006356 -14340.6042884034 5.46E-12
50 OT LS 0.16E-10 6.7 -14340.6042884034
51 OT CG 0.16E-10 14.3 0.00006356 -14340.6042884034 -1.82E-12
52 OT LS 0.32E-10 6.7 -14340.6042884034
53 OT CG 0.32E-10 14.5 0.00006356 -14340.6042884034 1.82E-12
54 OT LS 0.64E-10 6.7 -14340.6042884034
55 OT CG 0.64E-10 14.3 0.00006356 -14340.6042884034 9.09E-12
56 OT LS 0.22E-10 6.7 -14340.6042884034
57 OT CG 0.22E-10 16.0 0.00006356 -14340.6042884034 1.82E-12
58 OT LS 0.43E-10 6.7 -14340.6042884034
59 OT CG 0.43E-10 14.3 0.00006356 -14340.6042884034 5.46E-12
60 OT LS 0.20E-10 6.7 -14340.6042884034
61 OT CG 0.20E-10 14.4 0.00006356 -14340.6042884034 -1.82E-12
62 OT LS 0.40E-10 6.8 -14340.6042884034
63 OT CG 0.40E-10 14.4 0.00006356 -14340.6042884034 5.46E-12
64 OT LS 0.80E-10 6.7 -14340.6042884034
65 OT CG 0.80E-10 14.4 0.00006356 -14340.6042884034 9.09E-12
66 OT LS 0.21E-10 6.8 -14340.6042884034
67 OT CG 0.21E-10 14.4 0.00006356 -14340.6042884034 1.82E-12
68 OT LS 0.41E-10 6.8 -14340.6042884034
69 OT CG 0.41E-10 14.3 0.00006356 -14340.6042884034 5.46E-12
70 OT LS 0.83E-10 6.7 -14340.6042884034
71 OT CG 0.83E-10 14.5 0.00006356 -14340.6042884033 7.28E-12
72 OT LS 0.24E-10 6.7 -14340.6042884033
73 OT CG 0.24E-10 14.4 0.00006356 -14340.6042884033 1.82E-12
74 OT LS 0.49E-10 6.7 -14340.6042884033
75 OT CG 0.49E-10 15.5 0.00006356 -14340.6042884033 3.64E-12
76 OT LS 0.98E-10 8.4 -14340.6042884033
77 OT CG 0.98E-10 14.3 0.00006356 -14340.6042884033 9.09E-12
78 OT LS 0.25E-10 6.7 -14340.6042884033
79 OT CG 0.25E-10 14.5 0.00006356 -14340.6042884033 3.64E-12
80 OT LS 0.51E-10 6.7 -14340.6042884033
81 OT CG 0.51E-10 14.6 0.00006356 -14340.6042884033 3.64E-12
82 OT LS 0.17E-10 6.7 -14340.6042884033
83 OT CG 0.17E-10 15.5 0.00006356 -14340.6042884033 1.82E-12
84 OT LS 0.33E-10 6.7 -14340.6042884033
85 OT CG 0.33E-10 14.4 0.00006356 -14340.6042884033 1.82E-12
86 OT LS 0.67E-10 6.7 -14340.6042884033
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack
CP2K| xsmm has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Feb 19 14:40:16 CST 2020
CP2K| Program compiled on login05
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /public/sourcecode/cp2k-6.1.0/intel/cp2k-6.1.0/dat
CP2K| Input file name Cu2O-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name CP2K_basis/BASIS_MOL
GLOBAL| Potential file name /CP2K_basis/GTH_POTEN
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Cu2O
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Hygon C86 7185 32-core Processor
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 261684448 261684448 261684452 261684451
MEMORY| MemFree 226973892 223209560 242543588 231820212
MEMORY| Buffers 263424 252484 317492 275992
MEMORY| Cached 13682280 2264748 14697072 9719390
MEMORY| Slab 1723296 604828 2909008 1619204
MEMORY| SReclaimable 752256 206980 770072 544211
MEMORY| MemLikelyFree 241671852 238947272 245267800 242359805
*** 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]: 9712.075
CELL_TOP| Vector a [angstrom 24.345 0.000 0.000 |a| = 24.345
CELL_TOP| Vector b [angstrom 12.173 21.085 0.000 |b| = 24.347
CELL_TOP| Vector c [angstrom 0.000 0.000 18.920 |c| = 18.920
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 60.001
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 9712.075
CELL| Vector a [angstrom]: 24.345 0.000 0.000 |a| = 24.345
CELL| Vector b [angstrom]: 12.173 21.085 0.000 |b| = 24.347
CELL| Vector c [angstrom]: 0.000 0.000 18.920 |c| = 18.920
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 60.001
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 9712.075
CELL_REF| Vector a [angstrom 24.345 0.000 0.000 |a| = 24.345
CELL_REF| Vector b [angstrom 12.173 21.085 0.000 |b| = 24.347
CELL_REF| Vector c [angstrom 0.000 0.000 18.920 |c| = 18.920
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 60.001
CELL_REF| Numerically orthorhombic: NO
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** ... make the atoms dance **
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** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
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DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
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
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
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 polarized}
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]: 20.00
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: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-04
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-10
QS| eps_rho_gspace: 1.0E-08
QS| eps_rho_rspace: 1.0E-08
QS| eps_gvg_rspace: 1.0E-04
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-06
ATOMIC KIND INFORMATION
1. Atomic kind: Cu Number of atoms: 256
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
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 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
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: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 6.800
An initial orbital occupation is requested:
Number of alpha electrons: 4.78
Number of beta electrons: 4.78
Preferred (initial) orbital occupation order (orbital M values): 2
-2
1
-1
0
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 100
A smearing of the orbital occupations will be performed
2. Atomic kind: O Number of atoms: 128
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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
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
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 384
- Shell sets: 384
- Shells: 2432
- Primitive Cartesian functions: 2176
- Cartesian basis functions: 9472
- Spherical basis functions: 8064
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 Cu 29 9.738419 11.245678 6.440179 11.00 63.5460
2 2 O 8 9.738419 11.245678 4.613642 6.00 15.9994
3 2 O 8 12.721123 12.967688 7.049214 6.00 15.9994
4 1 Cu 29 27.876531 9.383452 3.807272 11.00 63.5460
5 1 Cu 29 5.022535 6.800752 3.807272 11.00 63.5460
6 1 Cu 29 26.385103 6.800541 3.807082 11.00 63.5460
7 2 O 8 27.876394 7.661441 3.198237 6.00 15.9994
8 1 Cu 29 6.513598 9.383452 3.807082 11.00 63.5460
9 1 Cu 29 6.513491 11.105462 6.242654 11.00 63.5460
10 1 Cu 29 8.004996 8.522341 6.242465 11.00 63.5460
11 1 Cu 29 5.022307 8.522552 6.242465 11.00 63.5460
12 2 O 8 6.513841 9.383452 5.633619 6.00 15.9994
13 2 O 8 31.101123 12.967899 7.049214 6.00 15.9994
14 1 Cu 29 21.911031 9.383662 3.807082 11.00 63.5460
15 1 Cu 29 23.402414 6.800752 3.807082 11.00 63.5460
16 1 Cu 29 20.419603 6.800752 3.807082 11.00 63.5460
17 2 O 8 21.911138 7.661652 3.198426 6.00 15.9994
18 1 Cu 29 24.893963 9.383452 3.807082 11.00 63.5460
19 1 Cu 29 24.893735 11.105673 6.242465 11.00 63.5460
20 1 Cu 29 26.384996 8.522552 6.242276 11.00 63.5460
21 1 Cu 29 23.402429 8.522552 6.242465 11.00 63.5460
22 2 O 8 24.893842 9.383662 5.633619 6.00 15.9994
23 1 Cu 29 27.876789 11.105673 6.242465 11.00 63.5460
24 2 O 8 27.876424 11.105462 4.415928 6.00 15.9994
25 1 Cu 29 15.945775 9.383873 3.807082 11.00 63.5460
26 1 Cu 29 17.437036 6.800752 3.807082 11.00 63.5460
27 1 Cu 29 14.454226 6.800752 3.807272 11.00 63.5460
28 2 O 8 15.945517 7.661652 3.198426 6.00 15.9994
29 1 Cu 29 18.928342 9.383873 3.807272 11.00 63.5460
30 1 Cu 29 18.928479 11.105884 6.242465 11.00 63.5460
31 1 Cu 29 20.419740 8.522762 6.242465 11.00 63.5460
32 1 Cu 29 17.436929 8.522762 6.242276 11.00 63.5460
33 2 O 8 18.928586 9.383873 5.633808 6.00 15.9994
34 1 Cu 29 21.911168 11.105673 6.242465 11.00 63.5460
35 2 O 8 21.911168 11.105673 4.416117 6.00 15.9994
36 2 O 8 24.893871 12.827684 6.851500 6.00 15.9994
37 1 Cu 29 12.963208 9.383873 3.807272 11.00 63.5460
38 1 Cu 29 12.963101 11.105884 6.242465 11.00 63.5460
39 1 Cu 29 14.454606 8.522762 6.242465 11.00 63.5460
40 1 Cu 29 11.471795 8.522762 6.242465 11.00 63.5460
41 2 O 8 12.963208 9.383873 5.633808 6.00 15.9994
42 1 Cu 29 15.945790 11.105673 6.242465 11.00 63.5460
43 2 O 8 15.945911 11.105884 4.416117 6.00 15.9994
44 2 O 8 18.928250 12.827684 6.851500 6.00 15.9994
45 1 Cu 29 9.738523 9.243658 3.609179 11.00 63.5460
46 1 Cu 29 11.229906 6.660747 3.609368 11.00 63.5460
47 1 Cu 29 8.247096 6.660747 3.609368 11.00 63.5460
48 2 O 8 9.738630 7.521647 3.000523 6.00 15.9994
49 2 O 8 9.738511 7.801445 7.049024 6.00 15.9994
50 1 Cu 29 24.893675 4.217630 3.807082 11.00 63.5460
51 1 Cu 29 2.039437 1.634508 3.806893 11.00 63.5460
52 1 Cu 29 23.402491 1.634719 3.806893 11.00 63.5460
53 2 O 8 24.893660 2.495830 3.198237 6.00 15.9994
54 1 Cu 29 3.530986 4.217630 3.806893 11.00 63.5460
55 1 Cu 29 3.531123 5.939641 6.242276 11.00 63.5460
56 1 Cu 29 5.022384 3.356519 6.242465 11.00 63.5460
57 1 Cu 29 2.039695 3.356730 6.242465 11.00 63.5460
58 2 O 8 3.531108 4.217419 5.633430 6.00 15.9994
59 1 Cu 29 6.513812 5.939430 6.242465 11.00 63.5460
60 2 O 8 6.513812 5.939430 4.415928 6.00 15.9994
61 1 Cu 29 18.928419 4.217841 3.807082 11.00 63.5460
62 1 Cu 29 20.419681 1.634719 3.806893 11.00 63.5460
63 1 Cu 29 17.437113 1.634719 3.806893 11.00 63.5460
64 2 O 8 18.928526 2.495830 3.198237 6.00 15.9994
65 1 Cu 29 21.910865 4.217630 3.807082 11.00 63.5460
66 1 Cu 29 21.911245 5.939641 6.242465 11.00 63.5460
67 1 Cu 29 23.402384 3.356730 6.242276 11.00 63.5460
68 1 Cu 29 20.419817 3.356730 6.242276 11.00 63.5460
69 2 O 8 21.911108 4.217630 5.633619 6.00 15.9994
70 1 Cu 29 24.893812 5.939641 6.242465 11.00 63.5460
71 2 O 8 24.893812 5.939641 4.415928 6.00 15.9994
72 2 O 8 27.876394 7.661441 6.851310 6.00 15.9994
73 1 Cu 29 15.945609 4.217841 3.807082 11.00 63.5460
74 1 Cu 29 15.945745 5.939852 6.242276 11.00 63.5460
75 1 Cu 29 17.437006 3.356730 6.242276 11.00 63.5460
76 1 Cu 29 14.454318 3.356941 6.242276 11.00 63.5460
77 2 O 8 15.945487 4.217630 5.633619 6.00 15.9994
78 1 Cu 29 18.928434 5.939641 6.242465 11.00 63.5460
79 2 O 8 18.928191 5.939641 4.416117 6.00 15.9994
80 2 O 8 21.911016 7.661441 6.851310 6.00 15.9994
81 1 Cu 29 12.720924 4.077626 3.609368 11.00 63.5460
82 1 Cu 29 14.212551 1.494715 3.609179 11.00 63.5460
83 1 Cu 29 11.229496 1.494715 3.609179 11.00 63.5460
84 2 O 8 12.721031 2.355615 3.000523 6.00 15.9994
85 1 Cu 29 12.962934 5.939852 6.242465 11.00 63.5460
86 2 O 8 12.962813 5.939641 4.415928 6.00 15.9994
87 2 O 8 15.945760 7.661652 6.851310 6.00 15.9994
88 1 Cu 29 6.755790 4.077626 3.609368 11.00 63.5460
89 1 Cu 29 8.246929 1.494715 3.609179 11.00 63.5460
90 1 Cu 29 5.264119 1.494715 3.609179 11.00 63.5460
91 2 O 8 6.755653 2.355615 3.000334 6.00 15.9994
92 1 Cu 29 9.738357 4.077626 3.609368 11.00 63.5460
93 1 Cu 29 9.738494 5.799636 6.044562 11.00 63.5460
94 1 Cu 29 11.229877 3.216726 6.044562 11.00 63.5460
95 1 Cu 29 8.247066 3.216726 6.044562 11.00 63.5460
96 2 O 8 9.738479 4.077415 5.435905 6.00 15.9994
97 1 Cu 29 34.083996 20.136795 3.806893 11.00 63.5460
98 1 Cu 29 11.229757 17.553673 3.806893 11.00 63.5460
99 1 Cu 29 32.592690 17.553673 3.806893 11.00 63.5460
100 2 O 8 34.084102 18.414784 3.197858 6.00 15.9994
101 1 Cu 29 12.721063 20.136795 3.806893 11.00 63.5460
102 1 Cu 29 0.548267 0.773819 6.242276 11.00 63.5460
103 1 Cu 29 14.212461 19.275684 6.242276 11.00 63.5460
104 1 Cu 29 11.229893 19.275684 6.242086 11.00 63.5460
105 2 O 8 12.721306 20.136795 5.633241 6.00 15.9994
106 1 Cu 29 3.530713 0.773608 6.242276 11.00 63.5460
107 2 O 8 3.530713 0.773608 4.415739 6.00 15.9994
108 2 O 8 6.513660 2.495619 6.851121 6.00 15.9994
109 1 Cu 29 31.101185 20.136795 3.806893 11.00 63.5460
110 1 Cu 29 18.928389 0.773819 6.242276 11.00 63.5460
111 1 Cu 29 32.592583 19.275684 6.242086 11.00 63.5460
112 1 Cu 29 29.609772 19.275684 6.242276 11.00 63.5460
113 2 O 8 31.101185 20.136795 5.633430 6.00 15.9994
114 1 Cu 29 21.911078 0.773608 6.242276 11.00 63.5460
115 2 O 8 21.911200 0.773819 4.415928 6.00 15.9994
116 2 O 8 24.893660 2.495830 6.851310 6.00 15.9994
117 1 Cu 29 27.876622 19.996790 3.609179 11.00 63.5460
118 1 Cu 29 29.367884 17.413669 3.609179 11.00 63.5460
119 1 Cu 29 26.385316 17.413669 3.609179 11.00 63.5460
120 2 O 8 27.876486 18.274780 3.000334 6.00 15.9994
121 1 Cu 29 15.945822 0.773819 6.242276 11.00 63.5460
122 2 O 8 15.945579 0.773819 4.415928 6.00 15.9994
123 2 O 8 18.928283 2.495830 6.851121 6.00 15.9994
124 1 Cu 29 21.911244 19.996790 3.609179 11.00 63.5460
125 1 Cu 29 23.402749 17.413669 3.609179 11.00 63.5460
126 1 Cu 29 20.419938 17.413669 3.608990 11.00 63.5460
127 2 O 8 21.911351 18.274780 3.000334 6.00 15.9994
128 1 Cu 29 24.893933 19.996580 3.609179 11.00 63.5460
129 1 Cu 29 12.720894 0.633604 6.044562 11.00 63.5460
130 1 Cu 29 26.385209 19.135680 6.044372 11.00 63.5460
131 1 Cu 29 23.402399 19.135680 6.044372 11.00 63.5460
132 2 O 8 24.893812 19.996790 5.435527 6.00 15.9994
133 2 O 8 12.963148 2.495830 6.851121 6.00 15.9994
134 1 Cu 29 15.945866 19.996790 3.608990 11.00 63.5460
135 1 Cu 29 17.437128 17.413669 3.608990 11.00 63.5460
136 1 Cu 29 14.454439 17.413880 3.608990 11.00 63.5460
137 2 O 8 15.945973 18.274780 3.000334 6.00 15.9994
138 1 Cu 29 18.928677 19.996790 3.609179 11.00 63.5460
139 1 Cu 29 6.755638 0.633815 6.044562 11.00 63.5460
140 1 Cu 29 20.419832 19.135680 6.044562 11.00 63.5460
141 1 Cu 29 17.437264 19.135680 6.044562 11.00 63.5460
142 2 O 8 18.928677 19.996790 5.435716 6.00 15.9994
143 1 Cu 29 9.738449 0.633815 6.044562 11.00 63.5460
144 2 O 8 9.738327 0.633604 4.218214 6.00 15.9994
145 1 Cu 29 9.738573 14.970762 3.806704 11.00 63.5460
146 1 Cu 29 9.738466 16.692773 6.242276 11.00 63.5460
147 1 Cu 29 11.229484 14.109651 6.242086 11.00 63.5460
148 1 Cu 29 8.246916 14.109651 6.242086 11.00 63.5460
149 2 O 8 9.738329 14.970762 5.633241 6.00 15.9994
150 1 Cu 29 12.721033 16.692773 6.242086 11.00 63.5460
151 2 O 8 12.721033 16.692773 4.415739 6.00 15.9994
152 2 O 8 15.703980 18.414784 6.850932 6.00 15.9994
153 1 Cu 29 30.859510 14.830758 3.609179 11.00 63.5460
154 1 Cu 29 8.005028 12.247636 3.608990 11.00 63.5460
155 1 Cu 29 29.367961 12.247636 3.608801 11.00 63.5460
156 2 O 8 30.859373 13.108747 2.999955 6.00 15.9994
157 1 Cu 29 31.101399 16.692773 6.242086 11.00 63.5460
158 2 O 8 31.101277 16.692984 4.415550 6.00 15.9994
159 2 O 8 34.083859 18.414784 6.850932 6.00 15.9994
160 1 Cu 29 24.893767 14.830547 3.608990 11.00 63.5460
161 1 Cu 29 26.385150 12.247636 3.608990 11.00 63.5460
162 1 Cu 29 23.402461 12.247847 3.608990 11.00 63.5460
163 2 O 8 24.893752 13.108747 2.999955 6.00 15.9994
164 1 Cu 29 27.876821 14.830547 3.608990 11.00 63.5460
165 1 Cu 29 27.876836 16.552769 6.044372 11.00 63.5460
166 1 Cu 29 29.367367 13.969647 6.044183 11.00 63.5460
167 1 Cu 29 26.385043 13.969647 6.044372 11.00 63.5460
168 2 O 8 27.876456 14.830758 5.435527 6.00 15.9994
169 2 O 8 28.118359 18.414995 6.851121 6.00 15.9994
170 1 Cu 29 18.928633 14.830969 3.608990 11.00 63.5460
171 1 Cu 29 20.419894 12.247847 3.609179 11.00 63.5460
172 1 Cu 29 17.437083 12.247847 3.608990 11.00 63.5460
173 2 O 8 18.928496 13.108958 3.000334 6.00 15.9994
174 1 Cu 29 21.911078 14.830758 3.608990 11.00 63.5460
175 1 Cu 29 21.911215 16.552769 6.044372 11.00 63.5460
176 1 Cu 29 23.402476 13.969647 6.044183 11.00 63.5460
177 1 Cu 29 20.419665 13.969647 6.044372 11.00 63.5460
178 2 O 8 21.911078 14.830758 5.435527 6.00 15.9994
179 1 Cu 29 24.893904 16.552558 6.044562 11.00 63.5460
180 2 O 8 24.893904 16.552558 4.218025 6.00 15.9994
181 1 Cu 29 12.963255 14.830969 3.608990 11.00 63.5460
182 1 Cu 29 14.454516 12.247847 3.608990 11.00 63.5460
183 1 Cu 29 11.471827 12.248058 3.608801 11.00 63.5460
184 2 O 8 12.963118 13.108958 2.999955 6.00 15.9994
185 1 Cu 29 15.945700 14.830758 3.608990 11.00 63.5460
186 1 Cu 29 15.945837 16.552769 6.044372 11.00 63.5460
187 1 Cu 29 17.437220 13.969858 6.044372 11.00 63.5460
188 1 Cu 29 14.454409 13.969858 6.044372 11.00 63.5460
189 2 O 8 15.945700 14.830758 5.435338 6.00 15.9994
190 1 Cu 29 18.928404 16.552769 6.044372 11.00 63.5460
191 2 O 8 18.928526 16.552980 4.217836 6.00 15.9994
192 2 O 8 21.911351 18.274780 6.653218 6.00 15.9994
193 1 Cu 29 10.228130 12.982142 8.326407 11.00 63.5460
194 1 Cu 29 11.532899 10.168209 8.078426 11.00 63.5460
195 1 Cu 29 8.317418 10.091849 8.471916 11.00 63.5460
196 2 O 8 9.899768 11.109024 8.280817 6.00 15.9994
197 1 Cu 29 12.792331 12.822453 8.858797 11.00 63.5460
198 1 Cu 29 12.377432 14.886479 10.663629 11.00 63.5460
199 1 Cu 29 14.303960 11.694454 10.681597 11.00 63.5460
200 1 Cu 29 11.256501 12.249923 10.752264 11.00 63.5460
201 2 O 8 12.987576 13.077791 10.727921 6.00 15.9994
202 1 Cu 29 14.570275 14.081714 10.035791 11.00 63.5460
203 2 O 8 15.788579 14.828340 8.828422 6.00 15.9994
204 2 O 8 18.819909 16.455893 10.800968 6.00 15.9994
205 1 Cu 29 31.283420 12.911513 8.857612 11.00 63.5460
206 1 Cu 29 31.043554 14.589566 10.677116 11.00 63.5460
207 1 Cu 29 8.840500 11.561842 10.354979 11.00 63.5460
208 1 Cu 29 30.218755 11.635964 10.668061 11.00 63.5460
209 2 O 8 31.736752 12.790093 10.720130 6.00 15.9994
210 1 Cu 29 8.958730 13.911772 10.275000 11.00 63.5460
211 2 O 8 9.903319 14.757012 8.903318 6.00 15.9994
212 2 O 8 12.288537 16.651511 11.115888 6.00 15.9994
213 1 Cu 29 27.483255 12.960610 8.004913 11.00 63.5460
214 1 Cu 29 29.539071 10.502895 8.473828 11.00 63.5460
215 1 Cu 29 26.334970 10.140304 8.701769 11.00 63.5460
216 2 O 8 27.819304 11.103647 8.055522 6.00 15.9994
217 1 Cu 29 28.969972 13.445978 9.819089 11.00 63.5460
218 2 O 8 27.844521 14.618709 8.824288 6.00 15.9994
219 2 O 8 30.983202 16.307976 11.255489 6.00 15.9994
220 1 Cu 29 21.865645 13.191008 7.912396 11.00 63.5460
221 1 Cu 29 23.392078 10.437717 8.471911 11.00 63.5460
222 1 Cu 29 20.232480 10.381486 8.490686 11.00 63.5460
223 2 O 8 21.792177 11.312615 8.044941 6.00 15.9994
224 1 Cu 29 25.073066 12.697912 8.697239 11.00 63.5460
225 1 Cu 29 25.074342 14.399248 10.602352 11.00 63.5460
226 1 Cu 29 27.092477 11.891674 10.509645 11.00 63.5460
227 1 Cu 29 23.647382 11.773665 10.605926 11.00 63.5460
228 2 O 8 25.350633 12.559728 10.552200 6.00 15.9994
229 2 O 8 25.104559 16.240681 10.715145 6.00 15.9994
230 1 Cu 29 16.053923 13.113007 8.143517 11.00 63.5460
231 1 Cu 29 17.528131 10.444153 8.168614 11.00 63.5460
232 1 Cu 29 14.114214 10.587825 8.387861 11.00 63.5460
233 2 O 8 15.826391 11.255532 8.046700 6.00 15.9994
234 1 Cu 29 18.588801 12.879772 8.646228 11.00 63.5460
235 1 Cu 29 18.652874 14.661548 10.435564 11.00 63.5460
236 1 Cu 29 20.075627 11.923033 10.535347 11.00 63.5460
237 1 Cu 29 16.835792 11.794115 10.435582 11.00 63.5460
238 2 O 8 18.412644 12.797826 10.492183 6.00 15.9994
239 1 Cu 29 21.920403 13.417850 10.291057 11.00 63.5460
240 2 O 8 21.894561 14.760708 8.975535 6.00 15.9994
241 1 Cu 29 9.610247 7.703893 8.857315 11.00 63.5460
242 1 Cu 29 9.346104 9.201001 10.766912 11.00 63.5460
243 1 Cu 29 11.488278 7.160054 10.668864 11.00 63.5460
244 1 Cu 29 7.765953 6.910397 10.603512 11.00 63.5460
245 2 O 8 9.584248 7.307517 10.725633 6.00 15.9994
246 1 Cu 29 11.653913 9.818729 10.452198 11.00 63.5460
247 2 O 8 12.910362 9.282574 9.140309 6.00 15.9994
248 2 O 8 15.631390 10.468247 11.038020 6.00 15.9994
249 1 Cu 29 6.934109 7.876527 8.309169 11.00 63.5460
250 1 Cu 29 8.373366 4.814960 8.050935 11.00 63.5460
251 1 Cu 29 5.474859 4.899885 8.244013 11.00 63.5460
252 2 O 8 6.967229 6.032902 8.026470 6.00 15.9994
253 1 Cu 29 5.790321 8.303348 10.361759 11.00 63.5460
254 2 O 8 6.661048 9.557429 9.150974 6.00 15.9994
255 2 O 8 10.263865 10.752548 11.350730 6.00 15.9994
256 1 Cu 29 24.980987 7.777574 8.240503 11.00 63.5460
257 1 Cu 29 26.642259 5.227290 8.178089 11.00 63.5460
258 1 Cu 29 23.386979 4.873114 8.318229 11.00 63.5460
259 2 O 8 24.911410 5.902076 8.055798 6.00 15.9994
260 1 Cu 29 27.473354 7.713190 8.647102 11.00 63.5460
261 1 Cu 29 27.922974 9.348318 10.520390 11.00 63.5460
262 1 Cu 29 4.397804 6.073758 10.194989 11.00 63.5460
263 1 Cu 29 25.742129 6.856376 10.593142 11.00 63.5460
264 2 O 8 27.468042 7.531322 10.492795 6.00 15.9994
265 2 O 8 28.579807 10.971613 11.115930 6.00 15.9994
266 1 Cu 29 19.060002 7.773306 8.555984 11.00 63.5460
267 1 Cu 29 20.770701 4.981657 8.147434 11.00 63.5460
268 1 Cu 29 17.450328 5.304496 8.305579 11.00 63.5460
269 2 O 8 19.186046 5.973406 8.046569 6.00 15.9994
270 1 Cu 29 21.624391 8.027525 8.637623 11.00 63.5460
271 1 Cu 29 21.707691 9.979264 10.457186 11.00 63.5460
272 1 Cu 29 22.351027 6.150100 10.137709 11.00 63.5460
273 1 Cu 29 20.127649 6.978206 10.749336 11.00 63.5460
274 2 O 8 21.626985 8.084533 10.498211 6.00 15.9994
275 1 Cu 29 23.701413 8.190645 10.362239 11.00 63.5460
276 2 O 8 24.713810 9.363647 9.216133 6.00 15.9994
277 1 Cu 29 12.744924 7.535630 8.480038 11.00 63.5460
278 1 Cu 29 14.883668 5.327606 8.405599 11.00 63.5460
279 1 Cu 29 11.563814 4.658162 8.159964 11.00 63.5460
280 2 O 8 13.079763 5.751844 8.052821 6.00 15.9994
281 1 Cu 29 16.145489 7.537488 8.689844 11.00 63.5460
282 1 Cu 29 14.605270 9.041185 10.204995 11.00 63.5460
283 1 Cu 29 17.689998 6.561892 10.594827 11.00 63.5460
284 1 Cu 29 14.554121 6.588884 10.596072 11.00 63.5460
285 2 O 8 16.142294 7.592288 10.556117 6.00 15.9994
286 1 Cu 29 17.141168 9.382303 10.295548 11.00 63.5460
287 2 O 8 18.773424 9.480114 9.223148 6.00 15.9994
288 2 O 8 21.852632 11.725594 11.185411 6.00 15.9994
289 1 Cu 29 9.817498 5.521659 9.985511 11.00 63.5460
290 2 O 8 9.911248 4.078819 8.820808 6.00 15.9994
291 2 O 8 12.904462 6.176548 11.268804 6.00 15.9994
292 1 Cu 29 3.941998 2.666772 8.464574 11.00 63.5460
293 1 Cu 29 17.454015 20.851583 7.898894 11.00 63.5460
294 1 Cu 29 14.283446 21.134674 8.461508 11.00 63.5460
295 2 O 8 3.734144 0.852829 8.044416 6.00 15.9994
296 1 Cu 29 6.651384 2.719024 8.685076 11.00 63.5460
297 1 Cu 29 6.518766 4.802003 10.530027 11.00 63.5460
298 1 Cu 29 8.231132 1.858193 10.456037 11.00 63.5460
299 1 Cu 29 5.025185 2.020323 10.605389 11.00 63.5460
300 2 O 8 6.666606 2.939203 10.543619 6.00 15.9994
301 2 O 8 6.038116 6.537712 11.117555 6.00 15.9994
302 1 Cu 29 21.670700 2.481978 8.321585 11.00 63.5460
303 1 Cu 29 35.712167 20.850508 8.149149 11.00 63.5460
304 1 Cu 29 32.537002 20.618789 8.308086 11.00 63.5460
305 2 O 8 21.863157 0.635989 8.055136 6.00 15.9994
306 1 Cu 29 25.043729 2.551479 8.700411 11.00 63.5460
307 1 Cu 29 24.629370 4.640473 10.677896 11.00 63.5460
308 1 Cu 29 2.278283 1.447342 10.527687 11.00 63.5460
309 1 Cu 29 23.171474 2.681038 10.360783 11.00 63.5460
310 2 O 8 25.220653 2.806727 10.573735 6.00 15.9994
311 1 Cu 29 2.472336 3.777580 10.132196 11.00 63.5460
312 2 O 8 3.815670 4.498833 9.058838 6.00 15.9994
313 1 Cu 29 16.070986 2.582770 8.387194 11.00 63.5460
314 1 Cu 29 29.544240 20.852740 8.081382 11.00 63.5460
315 1 Cu 29 26.253379 21.118995 8.072820 11.00 63.5460
316 2 O 8 15.797450 0.786579 8.049452 6.00 15.9994
317 1 Cu 29 18.975554 2.491120 8.702365 11.00 63.5460
318 1 Cu 29 17.934854 4.120589 10.377687 11.00 63.5460
319 1 Cu 29 20.716512 1.938074 10.693167 11.00 63.5460
320 1 Cu 29 16.995999 1.520483 10.530324 11.00 63.5460
321 2 O 8 18.818407 2.267083 10.571600 6.00 15.9994
322 1 Cu 29 20.452168 4.537313 10.448103 11.00 63.5460
323 2 O 8 21.993172 4.072281 9.375918 6.00 15.9994
324 2 O 8 24.018842 6.326005 11.111974 6.00 15.9994
325 1 Cu 29 12.859065 2.408294 8.686032 11.00 63.5460
326 1 Cu 29 12.416483 4.546367 10.526539 11.00 63.5460
327 1 Cu 29 14.362003 1.349326 10.524392 11.00 63.5460
328 1 Cu 29 11.363604 1.638028 10.517848 11.00 63.5460
329 2 O 8 12.978392 2.673371 10.563994 6.00 15.9994
330 1 Cu 29 14.611202 3.700420 10.181336 11.00 63.5460
331 2 O 8 16.230084 4.222515 9.304342 6.00 15.9994
332 2 O 8 19.068944 5.482994 11.272407 6.00 15.9994
333 1 Cu 29 9.859624 2.224486 8.670451 11.00 63.5460
334 1 Cu 29 23.568031 20.918962 8.568259 11.00 63.5460
335 1 Cu 29 20.416890 20.973008 8.636869 11.00 63.5460
336 2 O 8 9.819461 0.549254 7.845453 6.00 15.9994
337 2 O 8 9.734563 0.851933 10.868124 6.00 15.9994
338 1 Cu 29 12.691292 18.580392 8.792143 11.00 63.5460
339 1 Cu 29 14.457300 15.994103 8.234089 11.00 63.5460
340 1 Cu 29 11.297071 15.991853 8.720707 11.00 63.5460
341 2 O 8 12.817445 16.869224 8.045145 6.00 15.9994
342 1 Cu 29 15.657908 18.229424 8.690123 11.00 63.5460
343 1 Cu 29 15.280536 20.059601 10.520171 11.00 63.5460
344 1 Cu 29 17.256697 17.389091 10.452327 11.00 63.5460
345 1 Cu 29 13.929042 17.260903 10.520067 11.00 63.5460
346 2 O 8 15.548818 18.195478 10.555939 6.00 15.9994
347 1 Cu 29 17.508656 20.775397 10.291287 11.00 63.5460
348 2 O 8 18.788197 20.167614 9.058269 6.00 15.9994
349 1 Cu 29 31.120198 18.140499 8.634939 11.00 63.5460
350 1 Cu 29 32.564741 15.504023 8.469187 11.00 63.5460
351 1 Cu 29 29.218707 15.776601 8.326592 11.00 63.5460
352 2 O 8 30.968142 16.377630 8.038929 6.00 15.9994
353 1 Cu 29 33.841311 18.512002 8.690849 11.00 63.5460
354 1 Cu 29 33.762885 20.571738 10.527699 11.00 63.5460
355 1 Cu 29 10.919736 17.707633 10.527021 11.00 63.5460
356 1 Cu 29 32.319333 17.395425 10.599016 11.00 63.5460
357 2 O 8 33.672567 18.699158 10.540518 6.00 15.9994
358 1 Cu 29 11.701640 21.414211 10.441160 11.00 63.5460
359 2 O 8 12.814290 20.383546 9.307807 6.00 15.9994
360 2 O 8 3.855974 0.629512 11.120142 6.00 15.9994
361 1 Cu 29 28.080039 18.228027 8.684086 11.00 63.5460
362 1 Cu 29 29.185943 20.071304 10.343392 11.00 63.5460
363 1 Cu 29 29.527756 17.187945 10.530214 11.00 63.5460
364 1 Cu 29 26.531024 17.389196 10.532440 11.00 63.5460
365 2 O 8 28.087226 18.416185 10.556646 6.00 15.9994
366 1 Cu 29 31.213332 21.473813 10.124844 11.00 63.5460
367 2 O 8 30.905794 19.955558 9.068449 6.00 15.9994
368 2 O 8 22.318221 1.126653 11.192603 6.00 15.9994
369 1 Cu 29 24.904286 18.322102 8.329623 11.00 63.5460
370 1 Cu 29 26.250549 15.626992 8.942315 11.00 63.5460
371 1 Cu 29 23.329804 15.732171 8.308567 11.00 63.5460
372 2 O 8 24.960162 16.519119 7.841705 6.00 15.9994
373 1 Cu 29 26.696199 19.994778 10.208712 11.00 63.5460
374 2 O 8 25.118293 20.022757 9.069226 6.00 15.9994
375 2 O 8 15.741635 0.268658 11.111809 6.00 15.9994
376 1 Cu 29 18.903836 18.370356 8.570798 11.00 63.5460
377 1 Cu 29 20.294195 15.637672 8.557033 11.00 63.5460
378 1 Cu 29 17.399456 15.766705 8.623552 11.00 63.5460
379 2 O 8 18.868501 16.644983 7.850123 6.00 15.9994
380 1 Cu 29 21.991553 18.314492 8.491036 11.00 63.5460
381 1 Cu 29 21.979816 20.147098 10.372527 11.00 63.5460
382 1 Cu 29 23.589607 17.254642 10.291260 11.00 63.5460
383 1 Cu 29 20.371879 17.348593 10.351124 11.00 63.5460
384 2 O 8 22.001697 18.272452 10.343001 6.00 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -150 149 Points: 300
PW_GRID| Bounds 2 -150 149 Points: 300
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.3034E-02 Volume (a.u.^3) 65540.3320
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 225000.0 225000 225000
PW_GRID| G-Rays 750.0 750 750
PW_GRID| Real Space Points 225000.0 288000 216000
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1498E-01 Volume (a.u.^3) 65540.3320
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 45562.5 47160 44640
PW_GRID| G-Rays 253.1 262 248
PW_GRID| Real Space Points 45562.5 48600 24300
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -50 49 Points: 100
PW_GRID| Bounds 2 -50 49 Points: 100
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.8739E-01 Volume (a.u.^3) 65540.3320
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7812.5 8200 7500
PW_GRID| G-Rays 78.1 82 75
PW_GRID| Real Space Points 7812.5 15000 7500
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.4046 Volume (a.u.^3) 65540.3320
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1687.5 2100 1440
PW_GRID| G-Rays 28.1 35 24
PW_GRID| Real Space Points 1687.5 1800 1575
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -150 149 Points: 300
RS_GRID| Bounds 2 -150 149 Points: 300
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 38
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 38
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 38
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 151.0 151 151
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 126.0 126 126
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 136.0 136 136
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 31
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 31
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 107.0 107 107
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 95.8 96 95
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -50 49 Points: 100
RS_GRID| Bounds 2 -50 49 Points: 100
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.8 0.00000078 -14338.3557773176 -1.43E+04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -3583.9994981783 0.0005018217
Core density on regular grids: 3583.9999684877 -0.0000315123
Total charge density on r-space grids: 0.0004703094
Total charge density g-space grids: 0.0004703094
Overlap energy of the core charge distribution: 0.00002157170001
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.40510918145810
Hartree energy: 2744.85351561373000
Exchange-correlation energy: -2443.36750270142602
Dispersion energy: -2.74309558152069
DFT+U energy: 19.96062408327734
Total energy: -14338.35577731755984
Integrated absolute spin density : 0.8514806329
Ideal and single determinant S**2 : 0.000000 0.291779
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410870 5.408860 0.180270 0.002010
2 O 2 3.279966 3.280836 -0.560802 -0.000871
3 O 2 3.258762 3.259628 -0.518390 -0.000867
4 Cu 1 5.418484 5.417425 0.164091 0.001058
5 Cu 1 5.420403 5.419259 0.160338 0.001145
6 Cu 1 5.413819 5.413196 0.172985 0.000623
7 O 2 3.241170 3.238547 -0.479717 0.002623
8 Cu 1 5.321100 5.311170 0.367729 0.009930
9 Cu 1 5.376924 5.375032 0.248044 0.001892
10 Cu 1 5.383190 5.381058 0.235752 0.002132
11 Cu 1 5.393182 5.391968 0.214849 0.001214
12 O 2 3.227643 3.227757 -0.455400 -0.000113
13 O 2 3.263511 3.264135 -0.527646 -0.000624
14 Cu 1 5.418490 5.417942 0.163568 0.000548
15 Cu 1 5.415601 5.415133 0.169266 0.000467
16 Cu 1 5.414839 5.414195 0.170966 0.000644
17 O 2 3.241437 3.239781 -0.481218 0.001656
18 Cu 1 5.301588 5.299228 0.399185 0.002360
19 Cu 1 5.399419 5.398767 0.201814 0.000652
20 Cu 1 5.391546 5.391175 0.217280 0.000371
21 Cu 1 5.393788 5.393389 0.212823 0.000400
22 O 2 3.232713 3.232933 -0.465646 -0.000220
23 Cu 1 5.401170 5.400580 0.198249 0.000590
24 O 2 3.260287 3.260335 -0.520622 -0.000048
25 Cu 1 5.418737 5.417153 0.164111 0.001584
26 Cu 1 5.415954 5.414999 0.169047 0.000955
27 Cu 1 5.420303 5.418311 0.161386 0.001991
28 O 2 3.241106 3.237540 -0.478647 0.003566
29 Cu 1 5.301789 5.298282 0.399930 0.003507
30 Cu 1 5.406541 5.405566 0.187893 0.000975
31 Cu 1 5.387581 5.387125 0.225295 0.000456
32 Cu 1 5.395646 5.394941 0.209412 0.000705
33 O 2 3.231424 3.231751 -0.463175 -0.000326
34 Cu 1 5.398937 5.398257 0.202806 0.000680
35 O 2 3.261832 3.261700 -0.523532 0.000132
36 O 2 3.252316 3.252596 -0.504912 -0.000280
37 Cu 1 5.322784 5.307803 0.369413 0.014981
38 Cu 1 5.393620 5.390883 0.215497 0.002737
39 Cu 1 5.391515 5.389400 0.219086 0.002115
40 Cu 1 5.388199 5.384980 0.226821 0.003220
41 O 2 3.224429 3.225028 -0.449458 -0.000599
42 Cu 1 5.407662 5.406798 0.185540 0.000863
43 O 2 3.260854 3.260919 -0.521772 -0.000065
44 O 2 3.245685 3.245527 -0.491212 0.000158
45 Cu 1 5.386430 5.380731 0.232839 0.005699
46 Cu 1 5.401717 5.398317 0.199966 0.003400
47 Cu 1 5.397964 5.394680 0.207356 0.003284
48 O 2 3.236128 3.232505 -0.468633 0.003623
49 O 2 3.256650 3.257078 -0.513728 -0.000428
50 Cu 1 5.415282 5.414756 0.169962 0.000527
51 Cu 1 5.419222 5.418557 0.162221 0.000665
52 Cu 1 5.415507 5.414941 0.169552 0.000565
53 O 2 3.241230 3.239549 -0.480779 0.001681
54 Cu 1 5.300329 5.297380 0.402291 0.002949
55 Cu 1 5.401145 5.400559 0.198296 0.000586
56 Cu 1 5.408842 5.408037 0.183121 0.000806
57 Cu 1 5.394976 5.394395 0.210629 0.000581
58 O 2 3.230779 3.231011 -0.461789 -0.000232
59 Cu 1 5.396057 5.394976 0.208967 0.001080
60 O 2 3.260947 3.261120 -0.522067 -0.000173
61 Cu 1 5.416545 5.415801 0.167653 0.000744
62 Cu 1 5.415962 5.415282 0.168756 0.000680
63 Cu 1 5.419235 5.418284 0.162481 0.000952
64 O 2 3.241080 3.239137 -0.480217 0.001943
65 Cu 1 5.292249 5.289374 0.418377 0.002874
66 Cu 1 5.408218 5.407657 0.184125 0.000562
67 Cu 1 5.403943 5.403284 0.192773 0.000659
68 Cu 1 5.405558 5.404947 0.189495 0.000612
69 O 2 3.223233 3.223551 -0.446784 -0.000319
70 Cu 1 5.394320 5.393879 0.211801 0.000440
71 O 2 3.240186 3.240129 -0.480315 0.000057
72 O 2 3.229273 3.229443 -0.458716 -0.000170
73 Cu 1 5.300152 5.294954 0.404894 0.005198
74 Cu 1 5.403599 5.402506 0.193895 0.001093
75 Cu 1 5.395327 5.394427 0.210246 0.000901
76 Cu 1 5.405556 5.404466 0.189978 0.001089
77 O 2 3.229759 3.230192 -0.459951 -0.000432
78 Cu 1 5.388960 5.388205 0.222835 0.000755
79 O 2 3.239796 3.239759 -0.479556 0.000037
80 O 2 3.228181 3.228284 -0.456465 -0.000104
81 Cu 1 5.391327 5.388694 0.219980 0.002633
82 Cu 1 5.390243 5.388431 0.221326 0.001812
83 Cu 1 5.422994 5.421891 0.155115 0.001104
84 O 2 3.238858 3.236073 -0.474931 0.002785
85 Cu 1 5.397324 5.395883 0.206793 0.001442
86 O 2 3.259847 3.260003 -0.519850 -0.000157
87 O 2 3.228089 3.228396 -0.456485 -0.000307
88 Cu 1 5.391599 5.389683 0.218719 0.001916
89 Cu 1 5.423596 5.422705 0.153699 0.000891
90 Cu 1 5.389951 5.388449 0.221600 0.001502
91 O 2 3.238582 3.236146 -0.474728 0.002437
92 Cu 1 5.323775 5.314861 0.361364 0.008914
93 Cu 1 5.370532 5.368365 0.261103 0.002167
94 Cu 1 5.367767 5.366424 0.265809 0.001343
95 Cu 1 5.375115 5.373704 0.251181 0.001411
96 O 2 3.219102 3.219201 -0.438302 -0.000099
97 Cu 1 5.413872 5.413113 0.173015 0.000759
98 Cu 1 5.418575 5.417510 0.163915 0.001064
99 Cu 1 5.420074 5.418991 0.160935 0.001082
100 O 2 3.241078 3.238351 -0.479429 0.002728
101 Cu 1 5.300338 5.296867 0.402795 0.003471
102 Cu 1 5.395456 5.394979 0.209565 0.000477
103 Cu 1 5.396872 5.395751 0.207377 0.001122
104 Cu 1 5.394014 5.393515 0.212472 0.000499
105 O 2 3.231994 3.232389 -0.464382 -0.000395
106 Cu 1 5.400161 5.399454 0.200385 0.000707
107 O 2 3.261840 3.261815 -0.523655 0.000024
108 O 2 3.245947 3.246399 -0.492347 -0.000452
109 Cu 1 5.300698 5.297276 0.402026 0.003422
110 Cu 1 5.400649 5.399940 0.199411 0.000709
111 Cu 1 5.394343 5.393835 0.211822 0.000508
112 Cu 1 5.405716 5.404718 0.189565 0.000998
113 O 2 3.230433 3.230736 -0.461169 -0.000302
114 Cu 1 5.393830 5.393284 0.212886 0.000546
115 O 2 3.239800 3.239780 -0.479580 0.000019
116 O 2 3.230696 3.230837 -0.461533 -0.000141
117 Cu 1 5.390680 5.389292 0.220028 0.001388
118 Cu 1 5.391676 5.390233 0.218092 0.001443
119 Cu 1 5.421192 5.420176 0.158631 0.001016
120 O 2 3.239005 3.236720 -0.475725 0.002286
121 Cu 1 5.403669 5.402993 0.193338 0.000677
122 O 2 3.262305 3.262363 -0.524668 -0.000058
123 O 2 3.227079 3.227251 -0.454330 -0.000172
124 Cu 1 5.410634 5.410122 0.179244 0.000513
125 Cu 1 5.410542 5.409981 0.179476 0.000561
126 Cu 1 5.411087 5.410241 0.178672 0.000846
127 O 2 3.243940 3.241322 -0.485262 0.002618
128 Cu 1 5.310954 5.306868 0.382178 0.004086
129 Cu 1 5.372249 5.371464 0.256288 0.000785
130 Cu 1 5.369649 5.368871 0.261481 0.000778
131 Cu 1 5.385878 5.384736 0.229386 0.001142
132 O 2 3.223597 3.224327 -0.447924 -0.000730
133 O 2 3.249995 3.250349 -0.500344 -0.000354
134 Cu 1 5.389947 5.388845 0.221209 0.001102
135 Cu 1 5.422350 5.421296 0.156353 0.001054
136 Cu 1 5.389662 5.388270 0.222067 0.001392
137 O 2 3.239212 3.236671 -0.475883 0.002540
138 Cu 1 5.309425 5.305855 0.384720 0.003570
139 Cu 1 5.370682 5.369745 0.259574 0.000937
140 Cu 1 5.382508 5.381629 0.235864 0.000879
141 Cu 1 5.372384 5.371560 0.256056 0.000824
142 O 2 3.224580 3.225049 -0.449629 -0.000469
143 Cu 1 5.394538 5.394497 0.210965 0.000040
144 O 2 3.236047 3.235956 -0.472003 0.000091
145 Cu 1 5.322083 5.313719 0.364198 0.008364
146 Cu 1 5.382093 5.380983 0.236924 0.001111
147 Cu 1 5.371268 5.369280 0.259452 0.001987
148 Cu 1 5.374970 5.373341 0.251689 0.001630
149 O 2 3.231107 3.231245 -0.462352 -0.000137
150 Cu 1 5.394818 5.394645 0.210537 0.000174
151 O 2 3.259465 3.259293 -0.518758 0.000172
152 O 2 3.253789 3.253708 -0.507497 0.000081
153 Cu 1 5.397162 5.394779 0.208059 0.002382
154 Cu 1 5.385699 5.381449 0.232852 0.004251
155 Cu 1 5.398315 5.396197 0.205488 0.002117
156 O 2 3.236946 3.233771 -0.470716 0.003175
157 Cu 1 5.392475 5.391805 0.215720 0.000670
158 O 2 3.260300 3.260330 -0.520630 -0.000030
159 O 2 3.229629 3.229845 -0.459474 -0.000216
160 Cu 1 5.423372 5.422353 0.154275 0.001018
161 Cu 1 5.389032 5.387786 0.223182 0.001246
162 Cu 1 5.389798 5.388682 0.221519 0.001116
163 O 2 3.239178 3.236823 -0.476002 0.002355
164 Cu 1 5.324257 5.317083 0.358660 0.007174
165 Cu 1 5.365999 5.364667 0.269334 0.001332
166 Cu 1 5.365489 5.363779 0.270732 0.001711
167 Cu 1 5.374414 5.372983 0.252603 0.001431
168 O 2 3.220127 3.220967 -0.441094 -0.000840
169 O 2 3.254815 3.255072 -0.509887 -0.000257
170 Cu 1 5.423200 5.421960 0.154840 0.001240
171 Cu 1 5.389963 5.388838 0.221199 0.001125
172 Cu 1 5.389923 5.388202 0.221875 0.001721
173 O 2 3.239190 3.236424 -0.475615 0.002766
174 Cu 1 5.309811 5.306444 0.383745 0.003368
175 Cu 1 5.385098 5.384709 0.230194 0.000389
176 Cu 1 5.371314 5.370564 0.258121 0.000750
177 Cu 1 5.371277 5.370375 0.258348 0.000902
178 O 2 3.221987 3.222469 -0.444456 -0.000482
179 Cu 1 5.400927 5.400398 0.198676 0.000529
180 O 2 3.236657 3.236776 -0.473433 -0.000119
181 Cu 1 5.400110 5.397657 0.202233 0.002453
182 Cu 1 5.399740 5.396520 0.203740 0.003219
183 Cu 1 5.385471 5.380323 0.234206 0.005148
184 O 2 3.236626 3.232523 -0.469149 0.004103
185 Cu 1 5.323467 5.315840 0.360693 0.007628
186 Cu 1 5.366980 5.365443 0.267577 0.001537
187 Cu 1 5.373877 5.372567 0.253556 0.001310
188 Cu 1 5.365209 5.362686 0.272106 0.002523
189 O 2 3.219859 3.220442 -0.440301 -0.000583
190 Cu 1 5.394195 5.391658 0.214148 0.002537
191 O 2 3.236201 3.236381 -0.472582 -0.000180
192 O 2 3.237524 3.237408 -0.474932 0.000116
193 Cu 1 5.368590 5.367378 0.264031 0.001212
194 Cu 1 5.346561 5.345214 0.308225 0.001347
195 Cu 1 5.396872 5.395947 0.207181 0.000925
196 O 2 3.231180 3.229486 -0.460666 0.001695
197 Cu 1 5.398236 5.397696 0.204068 0.000540
198 Cu 1 5.393388 5.393298 0.213314 0.000090
199 Cu 1 5.390672 5.390586 0.218742 0.000085
200 Cu 1 5.369040 5.368855 0.262105 0.000185
201 O 2 3.248259 3.247849 -0.496108 0.000410
202 Cu 1 5.333691 5.333139 0.333170 0.000552
203 O 2 3.232074 3.238213 -0.470287 -0.006139
204 O 2 3.173567 3.312103 -0.485670 -0.138536
205 Cu 1 5.401262 5.400938 0.197800 0.000324
206 Cu 1 5.412207 5.412230 0.175564 -0.000023
207 Cu 1 5.373947 5.373481 0.252572 0.000467
208 Cu 1 5.404169 5.404066 0.191765 0.000103
209 O 2 3.232587 3.232480 -0.465068 0.000107
210 Cu 1 5.343957 5.343663 0.312380 0.000294
211 O 2 3.233977 3.233630 -0.467607 0.000347
212 O 2 3.248242 3.242202 -0.490444 0.006040
213 Cu 1 5.361095 5.360778 0.278127 0.000318
214 Cu 1 5.396712 5.396948 0.206340 -0.000236
215 Cu 1 5.389782 5.389523 0.220694 0.000259
216 O 2 3.225281 3.224003 -0.449284 0.001278
217 Cu 1 5.305008 5.305415 0.389577 -0.000407
218 O 2 3.230233 3.240832 -0.471065 -0.010599
219 O 2 3.244718 3.242622 -0.487340 0.002096
220 Cu 1 5.355876 5.355812 0.288312 0.000065
221 Cu 1 5.392459 5.392546 0.214995 -0.000087
222 Cu 1 5.398229 5.397824 0.203947 0.000406
223 O 2 3.224079 3.223678 -0.447757 0.000401
224 Cu 1 5.383576 5.384194 0.232231 -0.000618
225 Cu 1 5.373314 5.376924 0.249762 -0.003610
226 Cu 1 5.397478 5.397773 0.204749 -0.000294
227 Cu 1 5.369055 5.369121 0.261824 -0.000067
228 O 2 3.250938 3.253200 -0.504138 -0.002262
229 O 2 3.216775 3.287077 -0.503852 -0.070302
230 Cu 1 5.387218 5.386508 0.226274 0.000709
231 Cu 1 5.345200 5.344708 0.310092 0.000492
232 Cu 1 5.368089 5.368124 0.263788 -0.000035
233 O 2 3.220858 3.218380 -0.439238 0.002478
234 Cu 1 5.400277 5.401095 0.198628 -0.000819
235 Cu 1 5.375826 5.383765 0.240409 -0.007939
236 Cu 1 5.364487 5.364393 0.271120 0.000094
237 Cu 1 5.383366 5.383430 0.233204 -0.000064
238 O 2 3.249954 3.251256 -0.501210 -0.001301
239 Cu 1 5.356506 5.356414 0.287080 0.000092
240 O 2 3.243898 3.246462 -0.490360 -0.002564
241 Cu 1 5.394222 5.393525 0.212254 0.000697
242 Cu 1 5.364888 5.364639 0.270473 0.000248
243 Cu 1 5.394582 5.394360 0.211059 0.000222
244 Cu 1 5.393011 5.392812 0.214176 0.000199
245 O 2 3.239432 3.239304 -0.478736 0.000128
246 Cu 1 5.369183 5.368776 0.262040 0.000407
247 O 2 3.235054 3.234667 -0.469721 0.000388
248 O 2 3.242751 3.241601 -0.484351 0.001150
249 Cu 1 5.370816 5.370219 0.258964 0.000597
250 Cu 1 5.383735 5.382948 0.233317 0.000786
251 Cu 1 5.347562 5.347140 0.305298 0.000422
252 O 2 3.223561 3.222269 -0.445830 0.001293
253 Cu 1 5.342347 5.342078 0.315575 0.000269
254 O 2 3.229499 3.228903 -0.458402 0.000595
255 O 2 3.240744 3.239411 -0.480154 0.001333
256 Cu 1 5.360925 5.360788 0.278288 0.000137
257 Cu 1 5.352953 5.352678 0.294369 0.000274
258 Cu 1 5.370779 5.370232 0.258988 0.000547
259 O 2 3.217480 3.217054 -0.434534 0.000426
260 Cu 1 5.391365 5.391234 0.217401 0.000131
261 Cu 1 5.394902 5.394640 0.210458 0.000261
262 Cu 1 5.384044 5.383789 0.232167 0.000255
263 Cu 1 5.392852 5.392760 0.214387 0.000092
264 O 2 3.241611 3.241428 -0.483040 0.000183
265 O 2 3.237079 3.234468 -0.471547 0.002610
266 Cu 1 5.405548 5.405614 0.188838 -0.000065
267 Cu 1 5.343146 5.342436 0.314418 0.000710
268 Cu 1 5.362974 5.362254 0.274772 0.000719
269 O 2 3.222077 3.221705 -0.443783 0.000372
270 Cu 1 5.389871 5.389725 0.220404 0.000146
271 Cu 1 5.373028 5.372934 0.254038 0.000094
272 Cu 1 5.355027 5.354768 0.290204 0.000259
273 Cu 1 5.376905 5.376811 0.246284 0.000093
274 O 2 3.240296 3.240153 -0.480449 0.000144
275 Cu 1 5.361484 5.361387 0.277129 0.000097
276 O 2 3.227055 3.226897 -0.453952 0.000158
277 Cu 1 5.394227 5.393592 0.212181 0.000636
278 Cu 1 5.352713 5.352062 0.295225 0.000651
279 Cu 1 5.386109 5.385359 0.228533 0.000750
280 O 2 3.226568 3.225388 -0.451956 0.001180
281 Cu 1 5.398200 5.397930 0.203870 0.000270
282 Cu 1 5.357500 5.357086 0.285415 0.000414
283 Cu 1 5.391209 5.391209 0.217582 -0.000001
284 Cu 1 5.409657 5.409372 0.180971 0.000286
285 O 2 3.233458 3.232981 -0.466439 0.000477
286 Cu 1 5.361140 5.360957 0.277903 0.000182
287 O 2 3.223058 3.222764 -0.445821 0.000294
288 O 2 3.246644 3.246308 -0.492951 0.000336
289 Cu 1 5.348704 5.348420 0.302877 0.000284
290 O 2 3.234202 3.234173 -0.468375 0.000029
291 O 2 3.239728 3.235368 -0.475096 0.004360
292 Cu 1 5.373320 5.373286 0.253393 0.000034
293 Cu 1 5.349355 5.349170 0.301475 0.000186
294 Cu 1 5.396801 5.396402 0.206797 0.000399
295 O 2 3.223650 3.223211 -0.446861 0.000439
296 Cu 1 5.401050 5.400618 0.198331 0.000432
297 Cu 1 5.384997 5.384877 0.230126 0.000120
298 Cu 1 5.374913 5.374596 0.250491 0.000317
299 Cu 1 5.379177 5.378998 0.241825 0.000179
300 O 2 3.251398 3.251140 -0.502538 0.000258
301 O 2 3.241438 3.239375 -0.480812 0.002063
302 Cu 1 5.371254 5.370507 0.258239 0.000746
303 Cu 1 5.339605 5.339274 0.321121 0.000330
304 Cu 1 5.359281 5.359084 0.281635 0.000197
305 O 2 3.222829 3.222375 -0.445204 0.000455
306 Cu 1 5.393275 5.393022 0.213703 0.000253
307 Cu 1 5.395403 5.395276 0.209321 0.000128
308 Cu 1 5.373231 5.373023 0.253745 0.000208
309 Cu 1 5.367909 5.367597 0.264494 0.000312
310 O 2 3.240644 3.240590 -0.481234 0.000054
311 Cu 1 5.352309 5.352165 0.295527 0.000144
312 O 2 3.230661 3.230684 -0.461345 -0.000023
313 Cu 1 5.383146 5.382863 0.233990 0.000283
314 Cu 1 5.342744 5.342194 0.315063 0.000550
315 Cu 1 5.374510 5.374188 0.251301 0.000322
316 O 2 3.218153 3.217063 -0.435216 0.001091
317 Cu 1 5.397927 5.397513 0.204560 0.000414
318 Cu 1 5.368157 5.367889 0.263954 0.000268
319 Cu 1 5.388446 5.388158 0.223395 0.000288
320 Cu 1 5.380805 5.380553 0.238642 0.000252
321 O 2 3.240041 3.240007 -0.480048 0.000034
322 Cu 1 5.377619 5.377340 0.245042 0.000279
323 O 2 3.228801 3.228624 -0.457425 0.000177
324 O 2 3.243977 3.242594 -0.486572 0.001383
325 Cu 1 5.384258 5.383750 0.231993 0.000508
326 Cu 1 5.377762 5.377505 0.244733 0.000256
327 Cu 1 5.385545 5.385198 0.229257 0.000348
328 Cu 1 5.380391 5.380188 0.239421 0.000203
329 O 2 3.248358 3.248412 -0.496769 -0.000054
330 Cu 1 5.329878 5.329327 0.340796 0.000551
331 O 2 3.229826 3.229813 -0.459638 0.000013
332 O 2 3.241561 3.240923 -0.482485 0.000638
333 Cu 1 5.393778 5.394640 0.211581 -0.000862
334 Cu 1 5.398670 5.398336 0.202994 0.000335
335 Cu 1 5.388449 5.387752 0.223799 0.000697
336 O 2 3.226011 3.224425 -0.450437 0.001586
337 O 2 3.254815 3.250292 -0.505107 0.004523
338 Cu 1 5.381246 5.380643 0.238111 0.000603
339 Cu 1 5.383081 5.382451 0.234467 0.000630
340 Cu 1 5.388908 5.389148 0.221943 -0.000240
341 O 2 3.228417 3.225938 -0.454355 0.002479
342 Cu 1 5.391734 5.392461 0.215805 -0.000728
343 Cu 1 5.362917 5.362924 0.274158 -0.000007
344 Cu 1 5.371768 5.378931 0.249302 -0.007163
345 Cu 1 5.387232 5.386487 0.226281 0.000746
346 O 2 3.250963 3.251483 -0.502446 -0.000519
347 Cu 1 5.347407 5.347126 0.305466 0.000281
348 O 2 3.247663 3.248440 -0.496102 -0.000777
349 Cu 1 5.385597 5.385266 0.229137 0.000331
350 Cu 1 5.387096 5.387034 0.225870 0.000062
351 Cu 1 5.401307 5.400604 0.198089 0.000703
352 O 2 3.225368 3.224341 -0.449709 0.001027
353 Cu 1 5.394642 5.394512 0.210846 0.000129
354 Cu 1 5.381183 5.381006 0.237811 0.000178
355 Cu 1 5.387553 5.387282 0.225165 0.000270
356 Cu 1 5.385832 5.385735 0.228433 0.000097
357 O 2 3.244609 3.244529 -0.489139 0.000080
358 Cu 1 5.360313 5.360342 0.279345 -0.000029
359 O 2 3.240650 3.240047 -0.480697 0.000603
360 O 2 3.245934 3.245943 -0.491876 -0.000009
361 Cu 1 5.381606 5.381893 0.236501 -0.000288
362 Cu 1 5.360947 5.360742 0.278311 0.000204
363 Cu 1 5.381981 5.381778 0.236241 0.000202
364 Cu 1 5.378681 5.381459 0.239860 -0.002778
365 O 2 3.245846 3.245685 -0.491531 0.000162
366 Cu 1 5.356897 5.356708 0.286395 0.000189
367 O 2 3.228711 3.228572 -0.457283 0.000139
368 O 2 3.246057 3.245657 -0.491714 0.000400
369 Cu 1 5.396012 5.395235 0.208753 0.000777
370 Cu 1 5.367088 5.382712 0.250200 -0.015625
371 Cu 1 5.392218 5.391917 0.215864 0.000301
372 O 2 3.212909 3.228817 -0.441727 -0.015908
373 Cu 1 5.355581 5.355396 0.289023 0.000184
374 O 2 3.232526 3.230970 -0.463496 0.001556
375 O 2 3.238142 3.237287 -0.475429 0.000855
376 Cu 1 5.391405 5.390981 0.217614 0.000423
377 Cu 1 5.386576 5.388249 0.225175 -0.001672
378 Cu 1 5.382130 5.384204 0.233667 -0.002074
379 O 2 3.216924 3.234254 -0.451177 -0.017330
380 Cu 1 5.387179 5.390025 0.222795 -0.002846
381 Cu 1 5.373727 5.374929 0.251344 -0.001202
382 Cu 1 5.362811 5.369200 0.267989 -0.006388
383 Cu 1 5.365007 5.379584 0.255410 -0.014577
384 O 2 3.245912 3.261257 -0.507169 -0.015344
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.729 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.699 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.671 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.497
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.690 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.688 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.002 0.536
92 Cu 1 11.000 5.509 5.502 0.006 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.713 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.670 5.669 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.414
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.343
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.668 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.734 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.644 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.749
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.657 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.678 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.324
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.651 0.001 0.698
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.781 -0.113 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.337
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.689 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.599 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.729 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.669 2.678 -0.008 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.686 -0.007 -0.365
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.332
228 O 2 6.000 2.667 2.669 -0.002 0.664
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.678 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.345
245 O 2 6.000 2.639 2.639 0.000 0.721
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.652 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.640
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.000 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.367
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.004 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 0.000 -0.352
295 O 2 6.000 2.650 2.649 0.000 0.701
296 Cu 1 11.000 5.668 5.668 0.000 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.366
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.719 0.002 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.289
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.324
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.667 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.001 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.734 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.321
328 Cu 1 11.000 5.668 5.668 0.000 -0.336
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.682 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.643 0.001 0.712
337 O 2 6.000 2.736 2.732 0.004 0.531
338 Cu 1 11.000 5.672 5.671 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.674 5.690 -0.016 -0.364
345 Cu 1 11.000 5.705 5.703 0.001 -0.408
346 O 2 6.000 2.675 2.675 -0.000 0.651
347 Cu 1 11.000 5.633 5.633 0.000 -0.265
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.661 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.726 -0.021 -0.431
371 Cu 1 11.000 5.681 5.682 -0.001 -0.362
372 O 2 6.000 2.642 2.652 -0.011 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.358
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.712
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.012 -0.365
383 Cu 1 11.000 5.677 5.702 -0.025 -0.378
384 O 2 6.000 2.661 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355781225627652
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -14338.3557812256
Used time = 80.047
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.7 0.00000078 -14338.3557884282 -1.43E+04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -3583.9994981884 0.0005018116
Core density on regular grids: 3583.9999684883 -0.0000315117
Total charge density on r-space grids: 0.0004703000
Total charge density g-space grids: 0.0004703000
Overlap energy of the core charge distribution: 0.00002157212465
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.40509606765045
Hartree energy: 2744.85353044108888
Exchange-correlation energy: -2443.36751629800665
Dispersion energy: -2.74309332351842
DFT+U energy: 19.96062259721902
Total energy: -14338.35578842822724
Integrated absolute spin density : 0.8515525702
Ideal and single determinant S**2 : 0.000000 0.291758
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410867 5.408857 0.180276 0.002010
2 O 2 3.279966 3.280837 -0.560803 -0.000870
3 O 2 3.258762 3.259630 -0.518392 -0.000869
4 Cu 1 5.418483 5.417425 0.164091 0.001058
5 Cu 1 5.420404 5.419258 0.160338 0.001146
6 Cu 1 5.413819 5.413195 0.172985 0.000624
7 O 2 3.241172 3.238545 -0.479717 0.002626
8 Cu 1 5.321104 5.311169 0.367727 0.009934
9 Cu 1 5.376922 5.375030 0.248047 0.001892
10 Cu 1 5.383188 5.381054 0.235759 0.002134
11 Cu 1 5.393181 5.391966 0.214853 0.001214
12 O 2 3.227643 3.227757 -0.455400 -0.000114
13 O 2 3.263512 3.264135 -0.527647 -0.000622
14 Cu 1 5.418490 5.417942 0.163568 0.000549
15 Cu 1 5.415601 5.415133 0.169266 0.000467
16 Cu 1 5.414839 5.414195 0.170965 0.000644
17 O 2 3.241437 3.239781 -0.481219 0.001656
18 Cu 1 5.301589 5.299228 0.399183 0.002360
19 Cu 1 5.399419 5.398768 0.201814 0.000651
20 Cu 1 5.391544 5.391173 0.217283 0.000371
21 Cu 1 5.393787 5.393386 0.212827 0.000401
22 O 2 3.232713 3.232933 -0.465646 -0.000220
23 Cu 1 5.401171 5.400581 0.198247 0.000590
24 O 2 3.260287 3.260335 -0.520622 -0.000049
25 Cu 1 5.418737 5.417152 0.164111 0.001585
26 Cu 1 5.415954 5.414999 0.169047 0.000955
27 Cu 1 5.420304 5.418311 0.161385 0.001993
28 O 2 3.241108 3.237538 -0.478646 0.003570
29 Cu 1 5.301791 5.298280 0.399929 0.003511
30 Cu 1 5.406543 5.405567 0.187891 0.000976
31 Cu 1 5.387580 5.387125 0.225295 0.000456
32 Cu 1 5.395648 5.394942 0.209410 0.000706
33 O 2 3.231424 3.231751 -0.463175 -0.000327
34 Cu 1 5.398938 5.398258 0.202804 0.000680
35 O 2 3.261832 3.261700 -0.523532 0.000131
36 O 2 3.252316 3.252596 -0.504912 -0.000280
37 Cu 1 5.322789 5.307799 0.369411 0.014990
38 Cu 1 5.393621 5.390882 0.215497 0.002740
39 Cu 1 5.391515 5.389398 0.219086 0.002117
40 Cu 1 5.388200 5.384978 0.226822 0.003222
41 O 2 3.224429 3.225029 -0.449458 -0.000600
42 Cu 1 5.407661 5.406797 0.185542 0.000864
43 O 2 3.260853 3.260919 -0.521772 -0.000065
44 O 2 3.245685 3.245527 -0.491212 0.000158
45 Cu 1 5.386431 5.380730 0.232839 0.005702
46 Cu 1 5.401719 5.398315 0.199966 0.003404
47 Cu 1 5.397965 5.394679 0.207356 0.003287
48 O 2 3.236129 3.232504 -0.468632 0.003625
49 O 2 3.256652 3.257080 -0.513732 -0.000429
50 Cu 1 5.415282 5.414756 0.169962 0.000527
51 Cu 1 5.419222 5.418557 0.162221 0.000665
52 Cu 1 5.415507 5.414941 0.169552 0.000565
53 O 2 3.241229 3.239550 -0.480779 0.001680
54 Cu 1 5.300329 5.297379 0.402292 0.002951
55 Cu 1 5.401146 5.400560 0.198294 0.000587
56 Cu 1 5.408844 5.408037 0.183119 0.000807
57 Cu 1 5.394978 5.394396 0.210626 0.000582
58 O 2 3.230778 3.231011 -0.461789 -0.000232
59 Cu 1 5.396057 5.394975 0.208968 0.001082
60 O 2 3.260947 3.261120 -0.522066 -0.000173
61 Cu 1 5.416545 5.415801 0.167654 0.000744
62 Cu 1 5.415961 5.415282 0.168756 0.000679
63 Cu 1 5.419235 5.418283 0.162482 0.000951
64 O 2 3.241080 3.239137 -0.480217 0.001944
65 Cu 1 5.292247 5.289373 0.418380 0.002874
66 Cu 1 5.408218 5.407656 0.184127 0.000562
67 Cu 1 5.403943 5.403283 0.192774 0.000659
68 Cu 1 5.405559 5.404948 0.189493 0.000611
69 O 2 3.223233 3.223551 -0.446784 -0.000319
70 Cu 1 5.394323 5.393883 0.211794 0.000440
71 O 2 3.240186 3.240129 -0.480315 0.000057
72 O 2 3.229273 3.229443 -0.458716 -0.000170
73 Cu 1 5.300152 5.294954 0.404894 0.005199
74 Cu 1 5.403600 5.402506 0.193894 0.001093
75 Cu 1 5.395325 5.394423 0.210252 0.000902
76 Cu 1 5.405558 5.404468 0.189974 0.001090
77 O 2 3.229759 3.230192 -0.459951 -0.000433
78 Cu 1 5.388960 5.388205 0.222835 0.000756
79 O 2 3.239797 3.239759 -0.479556 0.000037
80 O 2 3.228181 3.228285 -0.456465 -0.000104
81 Cu 1 5.391328 5.388693 0.219979 0.002635
82 Cu 1 5.390244 5.388431 0.221325 0.001812
83 Cu 1 5.422995 5.421890 0.155115 0.001105
84 O 2 3.238858 3.236073 -0.474931 0.002785
85 Cu 1 5.397327 5.395883 0.206790 0.001444
86 O 2 3.259846 3.260004 -0.519849 -0.000158
87 O 2 3.228090 3.228396 -0.456485 -0.000306
88 Cu 1 5.391601 5.389683 0.218716 0.001919
89 Cu 1 5.423598 5.422705 0.153697 0.000892
90 Cu 1 5.389953 5.388448 0.221599 0.001504
91 O 2 3.238584 3.236144 -0.474728 0.002440
92 Cu 1 5.323782 5.314858 0.361359 0.008924
93 Cu 1 5.370534 5.368365 0.261101 0.002169
94 Cu 1 5.367768 5.366423 0.265809 0.001344
95 Cu 1 5.375114 5.373702 0.251184 0.001412
96 O 2 3.219102 3.219200 -0.438302 -0.000098
97 Cu 1 5.413871 5.413113 0.173017 0.000758
98 Cu 1 5.418576 5.417511 0.163913 0.001065
99 Cu 1 5.420073 5.418992 0.160935 0.001082
100 O 2 3.241078 3.238352 -0.479430 0.002727
101 Cu 1 5.300337 5.296865 0.402798 0.003471
102 Cu 1 5.395456 5.394980 0.209564 0.000476
103 Cu 1 5.396872 5.395749 0.207379 0.001123
104 Cu 1 5.394012 5.393513 0.212475 0.000499
105 O 2 3.231994 3.232389 -0.464383 -0.000395
106 Cu 1 5.400160 5.399453 0.200387 0.000707
107 O 2 3.261840 3.261816 -0.523655 0.000024
108 O 2 3.245948 3.246400 -0.492348 -0.000452
109 Cu 1 5.300696 5.297277 0.402027 0.003419
110 Cu 1 5.400648 5.399939 0.199413 0.000709
111 Cu 1 5.394342 5.393834 0.211823 0.000508
112 Cu 1 5.405714 5.404716 0.189570 0.000998
113 O 2 3.230433 3.230736 -0.461169 -0.000303
114 Cu 1 5.393830 5.393284 0.212886 0.000546
115 O 2 3.239800 3.239781 -0.479581 0.000019
116 O 2 3.230696 3.230837 -0.461533 -0.000141
117 Cu 1 5.390680 5.389292 0.220028 0.001387
118 Cu 1 5.391675 5.390233 0.218092 0.001442
119 Cu 1 5.421192 5.420178 0.158630 0.001014
120 O 2 3.239005 3.236720 -0.475725 0.002285
121 Cu 1 5.403668 5.402993 0.193339 0.000676
122 O 2 3.262305 3.262364 -0.524669 -0.000058
123 O 2 3.227080 3.227252 -0.454332 -0.000172
124 Cu 1 5.410635 5.410122 0.179243 0.000513
125 Cu 1 5.410543 5.409982 0.179476 0.000561
126 Cu 1 5.411088 5.410241 0.178672 0.000847
127 O 2 3.243943 3.241319 -0.485262 0.002623
128 Cu 1 5.310956 5.306867 0.382177 0.004089
129 Cu 1 5.372248 5.371463 0.256289 0.000786
130 Cu 1 5.369651 5.368871 0.261478 0.000779
131 Cu 1 5.385878 5.384736 0.229386 0.001142
132 O 2 3.223597 3.224327 -0.447924 -0.000730
133 O 2 3.249995 3.250350 -0.500345 -0.000356
134 Cu 1 5.389948 5.388844 0.221208 0.001103
135 Cu 1 5.422351 5.421296 0.156353 0.001055
136 Cu 1 5.389664 5.388270 0.222066 0.001394
137 O 2 3.239214 3.236670 -0.475884 0.002545
138 Cu 1 5.309430 5.305853 0.384718 0.003577
139 Cu 1 5.370684 5.369745 0.259571 0.000939
140 Cu 1 5.382508 5.381628 0.235864 0.000879
141 Cu 1 5.372386 5.371561 0.256052 0.000825
142 O 2 3.224580 3.225049 -0.449628 -0.000469
143 Cu 1 5.394539 5.394498 0.210963 0.000041
144 O 2 3.236046 3.235955 -0.472001 0.000090
145 Cu 1 5.322076 5.313717 0.364207 0.008360
146 Cu 1 5.382092 5.380983 0.236925 0.001110
147 Cu 1 5.371268 5.369280 0.259452 0.001988
148 Cu 1 5.374972 5.373342 0.251686 0.001630
149 O 2 3.231108 3.231246 -0.462354 -0.000138
150 Cu 1 5.394822 5.394646 0.210533 0.000176
151 O 2 3.259465 3.259292 -0.518756 0.000173
152 O 2 3.253789 3.253707 -0.507496 0.000082
153 Cu 1 5.397160 5.394780 0.208060 0.002380
154 Cu 1 5.385699 5.381448 0.232853 0.004251
155 Cu 1 5.398313 5.396198 0.205489 0.002115
156 O 2 3.236945 3.233773 -0.470718 0.003173
157 Cu 1 5.392475 5.391806 0.215720 0.000669
158 O 2 3.260301 3.260330 -0.520631 -0.000030
159 O 2 3.229629 3.229846 -0.459475 -0.000216
160 Cu 1 5.423371 5.422354 0.154275 0.001017
161 Cu 1 5.389032 5.387787 0.223181 0.001245
162 Cu 1 5.389798 5.388682 0.221519 0.001116
163 O 2 3.239179 3.236824 -0.476002 0.002355
164 Cu 1 5.324252 5.317090 0.358658 0.007162
165 Cu 1 5.365996 5.364666 0.269339 0.001330
166 Cu 1 5.365488 5.363780 0.270732 0.001709
167 Cu 1 5.374413 5.372984 0.252603 0.001429
168 O 2 3.220129 3.220966 -0.441094 -0.000837
169 O 2 3.254815 3.255073 -0.509887 -0.000258
170 Cu 1 5.423201 5.421960 0.154839 0.001241
171 Cu 1 5.389964 5.388838 0.221198 0.001126
172 Cu 1 5.389924 5.388203 0.221873 0.001722
173 O 2 3.239193 3.236423 -0.475615 0.002770
174 Cu 1 5.309815 5.306445 0.383739 0.003370
175 Cu 1 5.385095 5.384706 0.230198 0.000389
176 Cu 1 5.371314 5.370564 0.258122 0.000750
177 Cu 1 5.371276 5.370373 0.258351 0.000903
178 O 2 3.221987 3.222468 -0.444455 -0.000481
179 Cu 1 5.400930 5.400401 0.198669 0.000529
180 O 2 3.236657 3.236775 -0.473432 -0.000118
181 Cu 1 5.400110 5.397657 0.202233 0.002454
182 Cu 1 5.399740 5.396519 0.203741 0.003221
183 Cu 1 5.385471 5.380322 0.234207 0.005149
184 O 2 3.236628 3.232523 -0.469151 0.004105
185 Cu 1 5.323472 5.315838 0.360690 0.007634
186 Cu 1 5.366979 5.365442 0.267580 0.001537
187 Cu 1 5.373877 5.372565 0.253558 0.001312
188 Cu 1 5.365210 5.362684 0.272105 0.002526
189 O 2 3.219858 3.220442 -0.440300 -0.000584
190 Cu 1 5.394194 5.391654 0.214151 0.002540
191 O 2 3.236200 3.236381 -0.472581 -0.000180
192 O 2 3.237524 3.237408 -0.474932 0.000115
193 Cu 1 5.368588 5.367375 0.264037 0.001212
194 Cu 1 5.346558 5.345209 0.308234 0.001349
195 Cu 1 5.396876 5.395951 0.207173 0.000925
196 O 2 3.231183 3.229488 -0.460671 0.001695
197 Cu 1 5.398237 5.397697 0.204067 0.000540
198 Cu 1 5.393385 5.393297 0.213318 0.000089
199 Cu 1 5.390674 5.390588 0.218738 0.000086
200 Cu 1 5.369044 5.368859 0.262097 0.000185
201 O 2 3.248264 3.247852 -0.496116 0.000413
202 Cu 1 5.333683 5.333131 0.333186 0.000552
203 O 2 3.232070 3.238214 -0.470283 -0.006144
204 O 2 3.173530 3.312124 -0.485654 -0.138594
205 Cu 1 5.401260 5.400936 0.197804 0.000323
206 Cu 1 5.412209 5.412232 0.175559 -0.000023
207 Cu 1 5.373948 5.373481 0.252571 0.000467
208 Cu 1 5.404167 5.404065 0.191768 0.000102
209 O 2 3.232589 3.232479 -0.465068 0.000110
210 Cu 1 5.343961 5.343667 0.312372 0.000294
211 O 2 3.233972 3.233627 -0.467599 0.000345
212 O 2 3.248241 3.242215 -0.490456 0.006027
213 Cu 1 5.361095 5.360777 0.278127 0.000318
214 Cu 1 5.396715 5.396949 0.206336 -0.000234
215 Cu 1 5.389781 5.389521 0.220698 0.000259
216 O 2 3.225279 3.224001 -0.449280 0.001277
217 Cu 1 5.305007 5.305414 0.389580 -0.000407
218 O 2 3.230241 3.240823 -0.471064 -0.010581
219 O 2 3.244719 3.242622 -0.487341 0.002097
220 Cu 1 5.355877 5.355813 0.288310 0.000065
221 Cu 1 5.392460 5.392547 0.214992 -0.000087
222 Cu 1 5.398229 5.397823 0.203948 0.000406
223 O 2 3.224079 3.223679 -0.447758 0.000400
224 Cu 1 5.383571 5.384191 0.232238 -0.000619
225 Cu 1 5.373316 5.376929 0.249755 -0.003612
226 Cu 1 5.397477 5.397773 0.204751 -0.000296
227 Cu 1 5.369054 5.369121 0.261825 -0.000067
228 O 2 3.250937 3.253205 -0.504142 -0.002268
229 O 2 3.216783 3.287074 -0.503857 -0.070291
230 Cu 1 5.387220 5.386509 0.226271 0.000710
231 Cu 1 5.345199 5.344706 0.310095 0.000493
232 Cu 1 5.368087 5.368121 0.263792 -0.000034
233 O 2 3.220860 3.218380 -0.439240 0.002480
234 Cu 1 5.400275 5.401095 0.198630 -0.000819
235 Cu 1 5.375819 5.383760 0.240421 -0.007940
236 Cu 1 5.364489 5.364395 0.271117 0.000094
237 Cu 1 5.383366 5.383429 0.233205 -0.000063
238 O 2 3.249959 3.251259 -0.501218 -0.001300
239 Cu 1 5.356508 5.356415 0.287077 0.000092
240 O 2 3.243894 3.246461 -0.490355 -0.002567
241 Cu 1 5.394222 5.393525 0.212253 0.000697
242 Cu 1 5.364888 5.364639 0.270473 0.000249
243 Cu 1 5.394581 5.394358 0.211061 0.000224
244 Cu 1 5.393007 5.392807 0.214187 0.000200
245 O 2 3.239437 3.239306 -0.478744 0.000131
246 Cu 1 5.369188 5.368780 0.262033 0.000408
247 O 2 3.235055 3.234668 -0.469723 0.000387
248 O 2 3.242751 3.241604 -0.484355 0.001147
249 Cu 1 5.370821 5.370222 0.258957 0.000599
250 Cu 1 5.383733 5.382945 0.233322 0.000788
251 Cu 1 5.347560 5.347138 0.305303 0.000422
252 O 2 3.223564 3.222274 -0.445838 0.001290
253 Cu 1 5.342344 5.342075 0.315581 0.000269
254 O 2 3.229502 3.228908 -0.458410 0.000594
255 O 2 3.240739 3.239404 -0.480143 0.001335
256 Cu 1 5.360927 5.360789 0.278283 0.000138
257 Cu 1 5.352948 5.352674 0.294378 0.000274
258 Cu 1 5.370778 5.370230 0.258992 0.000547
259 O 2 3.217480 3.217053 -0.434533 0.000428
260 Cu 1 5.391365 5.391235 0.217400 0.000130
261 Cu 1 5.394904 5.394643 0.210453 0.000260
262 Cu 1 5.384041 5.383786 0.232173 0.000255
263 Cu 1 5.392850 5.392758 0.214392 0.000092
264 O 2 3.241614 3.241428 -0.483042 0.000186
265 O 2 3.237073 3.234479 -0.471552 0.002594
266 Cu 1 5.405551 5.405615 0.188834 -0.000064
267 Cu 1 5.343144 5.342433 0.314423 0.000711
268 Cu 1 5.362973 5.362254 0.274774 0.000719
269 O 2 3.222077 3.221705 -0.443781 0.000372
270 Cu 1 5.389871 5.389725 0.220405 0.000146
271 Cu 1 5.373028 5.372933 0.254039 0.000094
272 Cu 1 5.355026 5.354768 0.290206 0.000259
273 Cu 1 5.376900 5.376807 0.246293 0.000093
274 O 2 3.240296 3.240154 -0.480450 0.000142
275 Cu 1 5.361485 5.361388 0.277127 0.000097
276 O 2 3.227054 3.226897 -0.453951 0.000156
277 Cu 1 5.394226 5.393588 0.212185 0.000638
278 Cu 1 5.352713 5.352061 0.295225 0.000652
279 Cu 1 5.386107 5.385357 0.228536 0.000751
280 O 2 3.226568 3.225389 -0.451958 0.001179
281 Cu 1 5.398199 5.397930 0.203871 0.000270
282 Cu 1 5.357497 5.357082 0.285421 0.000415
283 Cu 1 5.391209 5.391210 0.217581 -0.000000
284 Cu 1 5.409660 5.409375 0.180965 0.000285
285 O 2 3.233459 3.232982 -0.466441 0.000476
286 Cu 1 5.361140 5.360958 0.277902 0.000182
287 O 2 3.223056 3.222763 -0.445820 0.000293
288 O 2 3.246641 3.246307 -0.492948 0.000334
289 Cu 1 5.348711 5.348425 0.302864 0.000285
290 O 2 3.234198 3.234170 -0.468368 0.000027
291 O 2 3.239720 3.235378 -0.475098 0.004343
292 Cu 1 5.373322 5.373288 0.253389 0.000034
293 Cu 1 5.349355 5.349169 0.301475 0.000186
294 Cu 1 5.396799 5.396400 0.206801 0.000399
295 O 2 3.223653 3.223212 -0.446864 0.000441
296 Cu 1 5.401056 5.400624 0.198321 0.000432
297 Cu 1 5.384997 5.384877 0.230126 0.000120
298 Cu 1 5.374914 5.374596 0.250489 0.000318
299 Cu 1 5.379171 5.378992 0.241838 0.000179
300 O 2 3.251396 3.251137 -0.502533 0.000259
301 O 2 3.241435 3.239384 -0.480819 0.002052
302 Cu 1 5.371251 5.370504 0.258245 0.000747
303 Cu 1 5.339606 5.339275 0.321119 0.000330
304 Cu 1 5.359278 5.359082 0.281640 0.000196
305 O 2 3.222830 3.222376 -0.445206 0.000454
306 Cu 1 5.393276 5.393023 0.213701 0.000253
307 Cu 1 5.395403 5.395276 0.209321 0.000128
308 Cu 1 5.373228 5.373020 0.253752 0.000207
309 Cu 1 5.367913 5.367600 0.264487 0.000312
310 O 2 3.240646 3.240592 -0.481238 0.000055
311 Cu 1 5.352309 5.352165 0.295525 0.000144
312 O 2 3.230660 3.230682 -0.461343 -0.000022
313 Cu 1 5.383149 5.382865 0.233986 0.000284
314 Cu 1 5.342745 5.342194 0.315060 0.000551
315 Cu 1 5.374508 5.374185 0.251307 0.000322
316 O 2 3.218156 3.217062 -0.435218 0.001094
317 Cu 1 5.397927 5.397513 0.204560 0.000414
318 Cu 1 5.368158 5.367889 0.263953 0.000269
319 Cu 1 5.388444 5.388156 0.223400 0.000289
320 Cu 1 5.380802 5.380549 0.238649 0.000253
321 O 2 3.240045 3.240010 -0.480055 0.000035
322 Cu 1 5.377621 5.377342 0.245037 0.000279
323 O 2 3.228800 3.228624 -0.457424 0.000176
324 O 2 3.243979 3.242600 -0.486579 0.001379
325 Cu 1 5.384263 5.383755 0.231982 0.000507
326 Cu 1 5.377759 5.377502 0.244740 0.000257
327 Cu 1 5.385548 5.385201 0.229250 0.000347
328 Cu 1 5.380387 5.380184 0.239429 0.000203
329 O 2 3.248355 3.248408 -0.496763 -0.000053
330 Cu 1 5.329879 5.329327 0.340794 0.000551
331 O 2 3.229828 3.229814 -0.459641 0.000014
332 O 2 3.241560 3.240923 -0.482483 0.000637
333 Cu 1 5.393774 5.394635 0.211591 -0.000861
334 Cu 1 5.398673 5.398338 0.202988 0.000335
335 Cu 1 5.388452 5.387753 0.223795 0.000700
336 O 2 3.226009 3.224424 -0.450433 0.001585
337 O 2 3.254807 3.250294 -0.505100 0.004513
338 Cu 1 5.381245 5.380643 0.238111 0.000602
339 Cu 1 5.383085 5.382454 0.234461 0.000631
340 Cu 1 5.388905 5.389146 0.221949 -0.000241
341 O 2 3.228418 3.225943 -0.454361 0.002475
342 Cu 1 5.391719 5.392448 0.215833 -0.000729
343 Cu 1 5.362918 5.362925 0.274157 -0.000007
344 Cu 1 5.371767 5.378937 0.249296 -0.007170
345 Cu 1 5.387233 5.386490 0.226277 0.000743
346 O 2 3.250971 3.251497 -0.502468 -0.000526
347 Cu 1 5.347411 5.347129 0.305460 0.000282
348 O 2 3.247659 3.248439 -0.496098 -0.000779
349 Cu 1 5.385598 5.385268 0.229134 0.000330
350 Cu 1 5.387094 5.387032 0.225874 0.000062
351 Cu 1 5.401300 5.400599 0.198101 0.000701
352 O 2 3.225371 3.224344 -0.449716 0.001027
353 Cu 1 5.394637 5.394507 0.210855 0.000130
354 Cu 1 5.381183 5.381005 0.237812 0.000177
355 Cu 1 5.387555 5.387285 0.225160 0.000269
356 Cu 1 5.385833 5.385736 0.228430 0.000097
357 O 2 3.244613 3.244533 -0.489146 0.000079
358 Cu 1 5.360314 5.360343 0.279343 -0.000029
359 O 2 3.240648 3.240047 -0.480695 0.000602
360 O 2 3.245937 3.245941 -0.491878 -0.000004
361 Cu 1 5.381603 5.381893 0.236504 -0.000289
362 Cu 1 5.360946 5.360742 0.278311 0.000204
363 Cu 1 5.381986 5.381784 0.236230 0.000202
364 Cu 1 5.378679 5.381457 0.239864 -0.002777
365 O 2 3.245847 3.245688 -0.491535 0.000159
366 Cu 1 5.356894 5.356705 0.286401 0.000190
367 O 2 3.228711 3.228573 -0.457285 0.000138
368 O 2 3.246055 3.245656 -0.491711 0.000399
369 Cu 1 5.396012 5.395234 0.208753 0.000778
370 Cu 1 5.367096 5.382708 0.250195 -0.015612
371 Cu 1 5.392218 5.391919 0.215863 0.000299
372 O 2 3.212911 3.228811 -0.441721 -0.015900
373 Cu 1 5.355585 5.355400 0.289015 0.000184
374 O 2 3.232523 3.230969 -0.463491 0.001554
375 O 2 3.238136 3.237283 -0.475419 0.000853
376 Cu 1 5.391405 5.390984 0.217612 0.000421
377 Cu 1 5.386584 5.388257 0.225160 -0.001673
378 Cu 1 5.382127 5.384204 0.233669 -0.002076
379 O 2 3.216923 3.234259 -0.451182 -0.017336
380 Cu 1 5.387177 5.390021 0.222802 -0.002845
381 Cu 1 5.373728 5.374929 0.251343 -0.001201
382 Cu 1 5.362814 5.369200 0.267986 -0.006386
383 Cu 1 5.365000 5.379579 0.255421 -0.014578
384 O 2 3.245913 3.261258 -0.507171 -0.015345
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.729 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.671 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.497
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.690 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.688 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.002 0.536
92 Cu 1 11.000 5.509 5.502 0.006 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.713 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.670 5.669 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.414
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.343
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.668 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.734 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.644 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.678 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.324
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.651 0.001 0.698
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.781 -0.113 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.337
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.689 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.658 0.000 0.685
210 Cu 1 11.000 5.599 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.729 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.678 -0.008 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.686 -0.007 -0.365
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.664
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.678 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.345
245 O 2 6.000 2.639 2.639 0.000 0.721
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.652 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.000 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.367
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.004 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 0.000 -0.352
295 O 2 6.000 2.650 2.649 0.000 0.701
296 Cu 1 11.000 5.668 5.668 0.000 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.366
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.653
301 O 2 6.000 2.721 2.719 0.002 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.289
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.324
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.667 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.734 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.321
328 Cu 1 11.000 5.668 5.668 0.000 -0.336
329 O 2 6.000 2.655 2.655 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.643 0.001 0.712
337 O 2 6.000 2.736 2.732 0.004 0.531
338 Cu 1 11.000 5.672 5.671 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.674 5.690 -0.016 -0.365
345 Cu 1 11.000 5.705 5.703 0.001 -0.408
346 O 2 6.000 2.674 2.675 -0.000 0.651
347 Cu 1 11.000 5.633 5.633 0.000 -0.265
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.661 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.726 -0.021 -0.431
371 Cu 1 11.000 5.681 5.682 -0.001 -0.362
372 O 2 6.000 2.642 2.653 -0.011 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.358
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.712
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.012 -0.365
383 Cu 1 11.000 5.677 5.702 -0.025 -0.378
384 O 2 6.000 2.661 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355797429410813
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -14338.3557974294
Real energy change = -0.0000162038
Predicted change in energy = -0.0000018045
Scaling factor = 0.0000000000
Step size = 0.0007319655
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 78.156
Convergence check :
Max. step size = 0.0007319655
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000559716
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0006709056
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000431196
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.1 0.00000101 -14338.3558139068 -1.43E+04
2 OT DIIS 0.15E+00 13.1 0.00000083 -14338.3558264949 -1.26E-05
*** SCF run converged in 2 steps ***
Electronic density on regular grids: -3583.9994981909 0.0005018091
Core density on regular grids: 3583.9999684889 -0.0000315111
Total charge density on r-space grids: 0.0004702981
Total charge density g-space grids: 0.0004702981
Overlap energy of the core charge distribution: 0.00002157376439
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.40658325730419
Hartree energy: 2744.85232118007843
Exchange-correlation energy: -2443.36783732432741
Dispersion energy: -2.74308485657923
DFT+U energy: 19.96061915967809
Total energy: -14338.35582649486605
Integrated absolute spin density : 0.8518809733
Ideal and single determinant S**2 : 0.000000 0.291674
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410860 5.408849 0.180290 0.002011
2 O 2 3.279972 3.280841 -0.560813 -0.000869
3 O 2 3.258748 3.259623 -0.518370 -0.000875
4 Cu 1 5.418483 5.417424 0.164093 0.001059
5 Cu 1 5.420407 5.419255 0.160338 0.001151
6 Cu 1 5.413821 5.413195 0.172985 0.000626
7 O 2 3.241177 3.238536 -0.479713 0.002642
8 Cu 1 5.321117 5.311164 0.367719 0.009953
9 Cu 1 5.376914 5.375020 0.248066 0.001895
10 Cu 1 5.383172 5.381029 0.235799 0.002142
11 Cu 1 5.393168 5.391952 0.214880 0.001217
12 O 2 3.227648 3.227763 -0.455410 -0.000115
13 O 2 3.263526 3.264141 -0.527668 -0.000615
14 Cu 1 5.418490 5.417939 0.163571 0.000551
15 Cu 1 5.415601 5.415133 0.169265 0.000468
16 Cu 1 5.414842 5.414197 0.170960 0.000645
17 O 2 3.241438 3.239781 -0.481219 0.001656
18 Cu 1 5.301591 5.299229 0.399180 0.002362
19 Cu 1 5.399419 5.398770 0.201811 0.000650
20 Cu 1 5.391533 5.391162 0.217305 0.000371
21 Cu 1 5.393776 5.393373 0.212851 0.000403
22 O 2 3.232715 3.232935 -0.465650 -0.000220
23 Cu 1 5.401173 5.400583 0.198244 0.000590
24 O 2 3.260285 3.260335 -0.520620 -0.000050
25 Cu 1 5.418739 5.417149 0.164112 0.001590
26 Cu 1 5.415958 5.414999 0.169043 0.000958
27 Cu 1 5.420309 5.418309 0.161382 0.002000
28 O 2 3.241117 3.237529 -0.478646 0.003588
29 Cu 1 5.301800 5.298274 0.399926 0.003526
30 Cu 1 5.406550 5.405569 0.187881 0.000981
31 Cu 1 5.387578 5.387121 0.225301 0.000456
32 Cu 1 5.395656 5.394946 0.209398 0.000710
33 O 2 3.231422 3.231751 -0.463172 -0.000329
34 Cu 1 5.398949 5.398267 0.202785 0.000682
35 O 2 3.261831 3.261702 -0.523533 0.000129
36 O 2 3.252310 3.252588 -0.504898 -0.000278
37 Cu 1 5.322813 5.307783 0.369404 0.015030
38 Cu 1 5.393630 5.390878 0.215492 0.002752
39 Cu 1 5.391514 5.389390 0.219095 0.002124
40 Cu 1 5.388206 5.384972 0.226823 0.003234
41 O 2 3.224428 3.225033 -0.449461 -0.000604
42 Cu 1 5.407663 5.406794 0.185544 0.000869
43 O 2 3.260854 3.260920 -0.521773 -0.000066
44 O 2 3.245679 3.245522 -0.491201 0.000157
45 Cu 1 5.386436 5.380723 0.232841 0.005713
46 Cu 1 5.401727 5.398307 0.199965 0.003420
47 Cu 1 5.397972 5.394671 0.207357 0.003301
48 O 2 3.236133 3.232495 -0.468628 0.003638
49 O 2 3.256640 3.257071 -0.513711 -0.000431
50 Cu 1 5.415282 5.414755 0.169964 0.000527
51 Cu 1 5.419223 5.418556 0.162221 0.000668
52 Cu 1 5.415507 5.414942 0.169551 0.000565
53 O 2 3.241228 3.239552 -0.480780 0.001676
54 Cu 1 5.300332 5.297374 0.402295 0.002958
55 Cu 1 5.401153 5.400564 0.198283 0.000590
56 Cu 1 5.408851 5.408040 0.183109 0.000811
57 Cu 1 5.394986 5.394401 0.210613 0.000585
58 O 2 3.230775 3.231008 -0.461784 -0.000233
59 Cu 1 5.396080 5.394990 0.208930 0.001090
60 O 2 3.260951 3.261123 -0.522074 -0.000173
61 Cu 1 5.416542 5.415800 0.167658 0.000743
62 Cu 1 5.415961 5.415282 0.168757 0.000678
63 Cu 1 5.419233 5.418283 0.162484 0.000949
64 O 2 3.241081 3.239137 -0.480217 0.001944
65 Cu 1 5.292240 5.289370 0.418390 0.002870
66 Cu 1 5.408216 5.407653 0.184131 0.000563
67 Cu 1 5.403943 5.403282 0.192776 0.000661
68 Cu 1 5.405562 5.404952 0.189486 0.000611
69 O 2 3.223232 3.223550 -0.446782 -0.000318
70 Cu 1 5.394354 5.393914 0.211731 0.000440
71 O 2 3.240189 3.240131 -0.480320 0.000058
72 O 2 3.229277 3.229449 -0.458725 -0.000172
73 Cu 1 5.300155 5.294953 0.404892 0.005202
74 Cu 1 5.403602 5.402509 0.193889 0.001093
75 Cu 1 5.395317 5.394412 0.210271 0.000906
76 Cu 1 5.405575 5.404479 0.189947 0.001096
77 O 2 3.229756 3.230189 -0.459946 -0.000433
78 Cu 1 5.388956 5.388198 0.222845 0.000758
79 O 2 3.239796 3.239758 -0.479554 0.000038
80 O 2 3.228177 3.228282 -0.456459 -0.000105
81 Cu 1 5.391331 5.388690 0.219979 0.002641
82 Cu 1 5.390248 5.388432 0.221320 0.001816
83 Cu 1 5.422998 5.421889 0.155112 0.001109
84 O 2 3.238856 3.236073 -0.474929 0.002783
85 Cu 1 5.397344 5.395891 0.206764 0.001453
86 O 2 3.259844 3.260005 -0.519849 -0.000161
87 O 2 3.228094 3.228398 -0.456492 -0.000304
88 Cu 1 5.391610 5.389681 0.218710 0.001929
89 Cu 1 5.423606 5.422706 0.153688 0.000899
90 Cu 1 5.389961 5.388447 0.221592 0.001514
91 O 2 3.238588 3.236136 -0.474724 0.002452
92 Cu 1 5.323814 5.314846 0.361340 0.008968
93 Cu 1 5.370548 5.368366 0.261086 0.002181
94 Cu 1 5.367776 5.366427 0.265797 0.001349
95 Cu 1 5.375114 5.373699 0.251187 0.001416
96 O 2 3.219111 3.219206 -0.438317 -0.000096
97 Cu 1 5.413867 5.413111 0.173022 0.000756
98 Cu 1 5.418578 5.417513 0.163909 0.001065
99 Cu 1 5.420071 5.418992 0.160937 0.001079
100 O 2 3.241076 3.238353 -0.479429 0.002723
101 Cu 1 5.300333 5.296859 0.402809 0.003474
102 Cu 1 5.395456 5.394982 0.209562 0.000474
103 Cu 1 5.396864 5.395738 0.207398 0.001127
104 Cu 1 5.394008 5.393507 0.212485 0.000501
105 O 2 3.231998 3.232390 -0.464388 -0.000392
106 Cu 1 5.400165 5.399456 0.200379 0.000709
107 O 2 3.261839 3.261817 -0.523657 0.000022
108 O 2 3.245952 3.246402 -0.492354 -0.000451
109 Cu 1 5.300688 5.297279 0.402034 0.003409
110 Cu 1 5.400637 5.399928 0.199435 0.000709
111 Cu 1 5.394339 5.393833 0.211828 0.000507
112 Cu 1 5.405697 5.404698 0.189604 0.000999
113 O 2 3.230432 3.230739 -0.461171 -0.000307
114 Cu 1 5.393831 5.393286 0.212883 0.000545
115 O 2 3.239802 3.239783 -0.479585 0.000020
116 O 2 3.230698 3.230840 -0.461538 -0.000143
117 Cu 1 5.390680 5.389296 0.220024 0.001385
118 Cu 1 5.391671 5.390236 0.218094 0.001435
119 Cu 1 5.421190 5.420181 0.158628 0.001009
120 O 2 3.239005 3.236721 -0.475726 0.002284
121 Cu 1 5.403656 5.402984 0.193360 0.000672
122 O 2 3.262303 3.262363 -0.524666 -0.000059
123 O 2 3.227094 3.227266 -0.454360 -0.000172
124 Cu 1 5.410639 5.410123 0.179238 0.000517
125 Cu 1 5.410546 5.409981 0.179473 0.000564
126 Cu 1 5.411090 5.410239 0.178671 0.000851
127 O 2 3.243951 3.241307 -0.485258 0.002643
128 Cu 1 5.310963 5.306863 0.382174 0.004101
129 Cu 1 5.372251 5.371464 0.256285 0.000788
130 Cu 1 5.369659 5.368875 0.261466 0.000785
131 Cu 1 5.385881 5.384740 0.229379 0.001141
132 O 2 3.223592 3.224323 -0.447915 -0.000731
133 O 2 3.249978 3.250338 -0.500316 -0.000360
134 Cu 1 5.389952 5.388844 0.221204 0.001109
135 Cu 1 5.422354 5.421293 0.156353 0.001062
136 Cu 1 5.389671 5.388270 0.222059 0.001401
137 O 2 3.239222 3.236660 -0.475883 0.002562
138 Cu 1 5.309448 5.305842 0.384710 0.003606
139 Cu 1 5.370693 5.369747 0.259559 0.000946
140 Cu 1 5.382507 5.381626 0.235867 0.000881
141 Cu 1 5.372395 5.371566 0.256038 0.000829
142 O 2 3.224578 3.225048 -0.449626 -0.000471
143 Cu 1 5.394541 5.394497 0.210962 0.000043
144 O 2 3.236039 3.235951 -0.471990 0.000088
145 Cu 1 5.322048 5.313706 0.364246 0.008341
146 Cu 1 5.382089 5.380984 0.236927 0.001105
147 Cu 1 5.371276 5.369284 0.259440 0.001992
148 Cu 1 5.374981 5.373352 0.251667 0.001629
149 O 2 3.231111 3.231250 -0.462361 -0.000139
150 Cu 1 5.394828 5.394644 0.210529 0.000184
151 O 2 3.259463 3.259288 -0.518752 0.000175
152 O 2 3.253782 3.253695 -0.507477 0.000087
153 Cu 1 5.397153 5.394782 0.208064 0.002371
154 Cu 1 5.385696 5.381445 0.232859 0.004251
155 Cu 1 5.398307 5.396200 0.205494 0.002107
156 O 2 3.236943 3.233779 -0.470722 0.003164
157 Cu 1 5.392478 5.391812 0.215710 0.000666
158 O 2 3.260304 3.260332 -0.520636 -0.000028
159 O 2 3.229624 3.229838 -0.459462 -0.000215
160 Cu 1 5.423372 5.422358 0.154270 0.001013
161 Cu 1 5.389033 5.387791 0.223175 0.001242
162 Cu 1 5.389798 5.388684 0.221519 0.001114
163 O 2 3.239176 3.236825 -0.476001 0.002352
164 Cu 1 5.324229 5.317117 0.358654 0.007112
165 Cu 1 5.365985 5.364665 0.269351 0.001320
166 Cu 1 5.365486 5.363786 0.270728 0.001700
167 Cu 1 5.374413 5.372992 0.252596 0.001421
168 O 2 3.220132 3.220959 -0.441091 -0.000827
169 O 2 3.254802 3.255066 -0.509868 -0.000264
170 Cu 1 5.423203 5.421958 0.154839 0.001246
171 Cu 1 5.389968 5.388838 0.221194 0.001130
172 Cu 1 5.389931 5.388206 0.221864 0.001725
173 O 2 3.239201 3.236412 -0.475613 0.002789
174 Cu 1 5.309829 5.306450 0.383721 0.003378
175 Cu 1 5.385085 5.384695 0.230220 0.000391
176 Cu 1 5.371316 5.370564 0.258120 0.000753
177 Cu 1 5.371267 5.370360 0.258373 0.000906
178 O 2 3.221989 3.222468 -0.444458 -0.000479
179 Cu 1 5.400953 5.400427 0.198619 0.000526
180 O 2 3.236656 3.236770 -0.473426 -0.000114
181 Cu 1 5.400114 5.397656 0.202231 0.002458
182 Cu 1 5.399742 5.396513 0.203745 0.003229
183 Cu 1 5.385470 5.380317 0.234213 0.005153
184 O 2 3.236635 3.232521 -0.469156 0.004115
185 Cu 1 5.323491 5.315828 0.360681 0.007664
186 Cu 1 5.366969 5.365430 0.267601 0.001539
187 Cu 1 5.373874 5.372555 0.253571 0.001319
188 Cu 1 5.365217 5.362678 0.272105 0.002538
189 O 2 3.219857 3.220446 -0.440304 -0.000589
190 Cu 1 5.394221 5.391669 0.214109 0.002552
191 O 2 3.236203 3.236383 -0.472587 -0.000180
192 O 2 3.237512 3.237399 -0.474912 0.000113
193 Cu 1 5.368562 5.367348 0.264091 0.001214
194 Cu 1 5.346538 5.345182 0.308281 0.001356
195 Cu 1 5.396914 5.395986 0.207100 0.000928
196 O 2 3.231147 3.229450 -0.460597 0.001698
197 Cu 1 5.398249 5.397709 0.204042 0.000540
198 Cu 1 5.393416 5.393331 0.213253 0.000085
199 Cu 1 5.390702 5.390616 0.218682 0.000086
200 Cu 1 5.369046 5.368861 0.262092 0.000185
201 O 2 3.248265 3.247844 -0.496109 0.000421
202 Cu 1 5.333614 5.333061 0.333324 0.000553
203 O 2 3.232074 3.238240 -0.470314 -0.006167
204 O 2 3.173437 3.312279 -0.485715 -0.138842
205 Cu 1 5.401234 5.400913 0.197854 0.000321
206 Cu 1 5.412230 5.412255 0.175514 -0.000025
207 Cu 1 5.373911 5.373444 0.252645 0.000467
208 Cu 1 5.404161 5.404059 0.191780 0.000102
209 O 2 3.232591 3.232470 -0.465061 0.000121
210 Cu 1 5.344003 5.343708 0.312289 0.000294
211 O 2 3.233989 3.233653 -0.467642 0.000335
212 O 2 3.248261 3.242290 -0.490551 0.005971
213 Cu 1 5.361067 5.360749 0.278183 0.000318
214 Cu 1 5.396731 5.396957 0.206312 -0.000225
215 Cu 1 5.389761 5.389502 0.220737 0.000259
216 O 2 3.225295 3.224023 -0.449318 0.001272
217 Cu 1 5.305000 5.305405 0.389595 -0.000405
218 O 2 3.230276 3.240782 -0.471058 -0.010506
219 O 2 3.244736 3.242634 -0.487370 0.002102
220 Cu 1 5.355893 5.355827 0.288280 0.000066
221 Cu 1 5.392462 5.392548 0.214990 -0.000086
222 Cu 1 5.398219 5.397814 0.203967 0.000405
223 O 2 3.224079 3.223683 -0.447763 0.000396
224 Cu 1 5.383551 5.384175 0.232274 -0.000624
225 Cu 1 5.373363 5.376983 0.249654 -0.003621
226 Cu 1 5.397504 5.397807 0.204689 -0.000303
227 Cu 1 5.369026 5.369093 0.261881 -0.000067
228 O 2 3.250918 3.253210 -0.504127 -0.002292
229 O 2 3.216821 3.287065 -0.503886 -0.070244
230 Cu 1 5.387223 5.386509 0.226269 0.000714
231 Cu 1 5.345170 5.344674 0.310156 0.000496
232 Cu 1 5.368080 5.368111 0.263809 -0.000031
233 O 2 3.220849 3.218362 -0.439212 0.002487
234 Cu 1 5.400281 5.401101 0.198618 -0.000821
235 Cu 1 5.375771 5.383718 0.240511 -0.007946
236 Cu 1 5.364516 5.364422 0.271062 0.000094
237 Cu 1 5.383379 5.383437 0.233183 -0.000058
238 O 2 3.249948 3.251243 -0.501191 -0.001295
239 Cu 1 5.356493 5.356400 0.287107 0.000093
240 O 2 3.243891 3.246470 -0.490360 -0.002579
241 Cu 1 5.394235 5.393537 0.212228 0.000698
242 Cu 1 5.364874 5.364623 0.270503 0.000252
243 Cu 1 5.394578 5.394350 0.211072 0.000228
244 Cu 1 5.392986 5.392783 0.214231 0.000203
245 O 2 3.239442 3.239301 -0.478743 0.000141
246 Cu 1 5.369215 5.368803 0.261981 0.000412
247 O 2 3.235043 3.234656 -0.469700 0.000387
248 O 2 3.242740 3.241604 -0.484344 0.001136
249 Cu 1 5.370875 5.370270 0.258854 0.000605
250 Cu 1 5.383718 5.382924 0.233359 0.000794
251 Cu 1 5.347546 5.347123 0.305331 0.000423
252 O 2 3.223531 3.222254 -0.445784 0.001277
253 Cu 1 5.342339 5.342067 0.315594 0.000271
254 O 2 3.229528 3.228940 -0.458469 0.000588
255 O 2 3.240767 3.239424 -0.480191 0.001342
256 Cu 1 5.360964 5.360823 0.278214 0.000141
257 Cu 1 5.352895 5.352623 0.294481 0.000272
258 Cu 1 5.370751 5.370203 0.259047 0.000548
259 O 2 3.217498 3.217063 -0.434561 0.000435
260 Cu 1 5.391371 5.391242 0.217387 0.000129
261 Cu 1 5.394914 5.394657 0.210428 0.000257
262 Cu 1 5.384041 5.383787 0.232172 0.000255
263 Cu 1 5.392838 5.392746 0.214416 0.000092
264 O 2 3.241650 3.241453 -0.483103 0.000198
265 O 2 3.237032 3.234509 -0.471541 0.002523
266 Cu 1 5.405567 5.405628 0.188805 -0.000060
267 Cu 1 5.343128 5.342415 0.314458 0.000713
268 Cu 1 5.362975 5.362256 0.274770 0.000719
269 O 2 3.222080 3.221710 -0.443790 0.000370
270 Cu 1 5.389875 5.389727 0.220398 0.000147
271 Cu 1 5.373018 5.372926 0.254056 0.000092
272 Cu 1 5.355048 5.354790 0.290162 0.000258
273 Cu 1 5.376871 5.376777 0.246352 0.000093
274 O 2 3.240300 3.240163 -0.480464 0.000137
275 Cu 1 5.361480 5.361386 0.277134 0.000094
276 O 2 3.227053 3.226905 -0.453957 0.000148
277 Cu 1 5.394230 5.393582 0.212188 0.000648
278 Cu 1 5.352729 5.352074 0.295197 0.000654
279 Cu 1 5.386086 5.385333 0.228581 0.000753
280 O 2 3.226557 3.225381 -0.451938 0.001175
281 Cu 1 5.398193 5.397927 0.203880 0.000267
282 Cu 1 5.357496 5.357080 0.285424 0.000417
283 Cu 1 5.391196 5.391194 0.217610 0.000002
284 Cu 1 5.409673 5.409389 0.180938 0.000285
285 O 2 3.233460 3.232984 -0.466444 0.000475
286 Cu 1 5.361138 5.360957 0.277905 0.000180
287 O 2 3.223061 3.222772 -0.445834 0.000289
288 O 2 3.246653 3.246325 -0.492978 0.000328
289 Cu 1 5.348763 5.348474 0.302763 0.000289
290 O 2 3.234228 3.234208 -0.468436 0.000020
291 O 2 3.239688 3.235418 -0.475106 0.004271
292 Cu 1 5.373316 5.373284 0.253400 0.000032
293 Cu 1 5.349338 5.349149 0.301513 0.000189
294 Cu 1 5.396791 5.396392 0.206816 0.000399
295 O 2 3.223642 3.223194 -0.446837 0.000448
296 Cu 1 5.401088 5.400657 0.198254 0.000431
297 Cu 1 5.385006 5.384887 0.230107 0.000120
298 Cu 1 5.374907 5.374587 0.250506 0.000320
299 Cu 1 5.379119 5.378940 0.241941 0.000179
300 O 2 3.251422 3.251158 -0.502580 0.000264
301 O 2 3.241391 3.239385 -0.480775 0.002006
302 Cu 1 5.371237 5.370489 0.258274 0.000748
303 Cu 1 5.339589 5.339260 0.321151 0.000330
304 Cu 1 5.359262 5.359068 0.281670 0.000194
305 O 2 3.222830 3.222378 -0.445208 0.000452
306 Cu 1 5.393292 5.393041 0.213667 0.000251
307 Cu 1 5.395422 5.395295 0.209283 0.000127
308 Cu 1 5.373215 5.373010 0.253775 0.000205
309 Cu 1 5.367916 5.367603 0.264481 0.000312
310 O 2 3.240654 3.240598 -0.481253 0.000056
311 Cu 1 5.352334 5.352191 0.295474 0.000143
312 O 2 3.230641 3.230662 -0.461302 -0.000021
313 Cu 1 5.383178 5.382890 0.233932 0.000288
314 Cu 1 5.342753 5.342199 0.315048 0.000554
315 Cu 1 5.374501 5.374177 0.251322 0.000324
316 O 2 3.218179 3.217071 -0.435250 0.001109
317 Cu 1 5.397928 5.397514 0.204558 0.000414
318 Cu 1 5.368160 5.367890 0.263949 0.000270
319 Cu 1 5.388429 5.388139 0.223432 0.000290
320 Cu 1 5.380782 5.380526 0.238692 0.000257
321 O 2 3.240047 3.240007 -0.480054 0.000039
322 Cu 1 5.377629 5.377348 0.245023 0.000280
323 O 2 3.228790 3.228617 -0.457407 0.000174
324 O 2 3.243948 3.242590 -0.486537 0.001358
325 Cu 1 5.384298 5.383794 0.231909 0.000504
326 Cu 1 5.377738 5.377478 0.244784 0.000261
327 Cu 1 5.385520 5.385177 0.229303 0.000344
328 Cu 1 5.380374 5.380170 0.239457 0.000204
329 O 2 3.248361 3.248410 -0.496771 -0.000049
330 Cu 1 5.329884 5.329332 0.340784 0.000552
331 O 2 3.229804 3.229788 -0.459591 0.000016
332 O 2 3.241561 3.240928 -0.482488 0.000633
333 Cu 1 5.393670 5.394529 0.211801 -0.000859
334 Cu 1 5.398687 5.398348 0.202965 0.000338
335 Cu 1 5.388475 5.387765 0.223760 0.000710
336 O 2 3.226042 3.224463 -0.450505 0.001579
337 O 2 3.254768 3.250298 -0.505066 0.004470
338 Cu 1 5.381252 5.380654 0.238094 0.000598
339 Cu 1 5.383123 5.382488 0.234388 0.000635
340 Cu 1 5.388872 5.389116 0.222012 -0.000244
341 O 2 3.228409 3.225952 -0.454361 0.002457
342 Cu 1 5.391630 5.392365 0.216005 -0.000734
343 Cu 1 5.362943 5.362952 0.274105 -0.000009
344 Cu 1 5.371807 5.379010 0.249183 -0.007203
345 Cu 1 5.387267 5.386535 0.226198 0.000732
346 O 2 3.250917 3.251473 -0.502390 -0.000557
347 Cu 1 5.347431 5.347147 0.305423 0.000284
348 O 2 3.247646 3.248436 -0.496082 -0.000791
349 Cu 1 5.385646 5.385316 0.229038 0.000330
350 Cu 1 5.387059 5.386995 0.225947 0.000064
351 Cu 1 5.401257 5.400562 0.198181 0.000695
352 O 2 3.225377 3.224349 -0.449726 0.001028
353 Cu 1 5.394609 5.394476 0.210915 0.000134
354 Cu 1 5.381188 5.381011 0.237800 0.000177
355 Cu 1 5.387565 5.387301 0.225134 0.000263
356 Cu 1 5.385832 5.385733 0.228435 0.000098
357 O 2 3.244618 3.244543 -0.489161 0.000075
358 Cu 1 5.360320 5.360349 0.279330 -0.000029
359 O 2 3.240666 3.240068 -0.480734 0.000599
360 O 2 3.245949 3.245933 -0.491882 0.000017
361 Cu 1 5.381596 5.381892 0.236512 -0.000297
362 Cu 1 5.360961 5.360759 0.278280 0.000202
363 Cu 1 5.382032 5.381834 0.236134 0.000198
364 Cu 1 5.378664 5.381440 0.239896 -0.002776
365 O 2 3.245835 3.245685 -0.491520 0.000149
366 Cu 1 5.356878 5.356687 0.286435 0.000191
367 O 2 3.228679 3.228543 -0.457222 0.000137
368 O 2 3.246066 3.245670 -0.491736 0.000395
369 Cu 1 5.396012 5.395230 0.208757 0.000782
370 Cu 1 5.367126 5.382682 0.250192 -0.015556
371 Cu 1 5.392189 5.391899 0.215912 0.000290
372 O 2 3.212967 3.228828 -0.441795 -0.015861
373 Cu 1 5.355585 5.355401 0.289014 0.000184
374 O 2 3.232510 3.230966 -0.463477 0.001544
375 O 2 3.238138 3.237293 -0.475431 0.000845
376 Cu 1 5.391416 5.391005 0.217579 0.000411
377 Cu 1 5.386632 5.388308 0.225059 -0.001676
378 Cu 1 5.382094 5.384179 0.233727 -0.002086
379 O 2 3.216914 3.234276 -0.451190 -0.017362
380 Cu 1 5.387165 5.390003 0.222833 -0.002838
381 Cu 1 5.373745 5.374942 0.251312 -0.001197
382 Cu 1 5.362818 5.369197 0.267985 -0.006379
383 Cu 1 5.364944 5.379526 0.255530 -0.014582
384 O 2 3.245915 3.261264 -0.507178 -0.015349
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.729 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.671 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.690 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.688 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.002 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.713 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 -0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.670 5.669 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.414
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.343
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.668 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.734 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.324
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.651 0.001 0.698
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.781 -0.113 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.658 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.728 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.678 -0.008 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.686 -0.007 -0.365
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.664
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.678 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.345
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.723 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.000 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.004 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 0.000 -0.352
295 O 2 6.000 2.650 2.649 0.000 0.701
296 Cu 1 11.000 5.668 5.668 0.000 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.365
299 Cu 1 11.000 5.664 5.663 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.653
301 O 2 6.000 2.721 2.719 0.002 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.667 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.328
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.668 5.668 0.001 -0.336
329 O 2 6.000 2.655 2.655 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.712
337 O 2 6.000 2.736 2.732 0.004 0.532
338 Cu 1 11.000 5.672 5.671 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.675 5.690 -0.016 -0.365
345 Cu 1 11.000 5.705 5.703 0.001 -0.408
346 O 2 6.000 2.674 2.675 -0.000 0.651
347 Cu 1 11.000 5.633 5.633 0.000 -0.265
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.660 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.672 2.671 0.000 0.657
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.661 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.726 -0.021 -0.431
371 Cu 1 11.000 5.681 5.682 -0.001 -0.362
372 O 2 6.000 2.642 2.653 -0.011 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.712
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.381
382 Cu 1 11.000 5.677 5.689 -0.012 -0.366
383 Cu 1 11.000 5.677 5.702 -0.025 -0.378
384 O 2 6.000 2.661 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355836488981367
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -14338.3558364890
Real energy change = -0.0000390596
Predicted change in energy = -0.0000049868
Scaling factor = 0.0000000000
Step size = 0.0030604080
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 91.390
Convergence check :
Max. step size = 0.0030604080
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0002009401
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0006850295
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000314636
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 51.8 0.00000061 -14338.3558665602 -1.43E+04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -3583.9994983075 0.0005016925
Core density on regular grids: 3583.9999684880 -0.0000315120
Total charge density on r-space grids: 0.0004701806
Total charge density g-space grids: 0.0004701806
Overlap energy of the core charge distribution: 0.00002157604574
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.40843975236021
Hartree energy: 2744.85097396370475
Exchange-correlation energy: -2443.36838930202839
Dispersion energy: -2.74307314022841
DFT+U energy: 19.96061007477066
Total energy: -14338.35586656015766
Integrated absolute spin density : 0.8524287467
Ideal and single determinant S**2 : 0.000000 0.291554
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410849 5.408837 0.180314 0.002013
2 O 2 3.279978 3.280845 -0.560823 -0.000866
3 O 2 3.258723 3.259607 -0.518330 -0.000885
4 Cu 1 5.418482 5.417422 0.164096 0.001059
5 Cu 1 5.420410 5.419250 0.160340 0.001160
6 Cu 1 5.413822 5.413193 0.172985 0.000629
7 O 2 3.241188 3.238522 -0.479710 0.002665
8 Cu 1 5.321139 5.311155 0.367706 0.009983
9 Cu 1 5.376905 5.375006 0.248089 0.001898
10 Cu 1 5.383153 5.380998 0.235849 0.002155
11 Cu 1 5.393153 5.391933 0.214914 0.001220
12 O 2 3.227650 3.227767 -0.455417 -0.000116
13 O 2 3.263548 3.264152 -0.527701 -0.000604
14 Cu 1 5.418489 5.417936 0.163575 0.000554
15 Cu 1 5.415602 5.415133 0.169265 0.000468
16 Cu 1 5.414846 5.414199 0.170955 0.000646
17 O 2 3.241439 3.239781 -0.481221 0.001658
18 Cu 1 5.301594 5.299230 0.399176 0.002364
19 Cu 1 5.399420 5.398772 0.201808 0.000647
20 Cu 1 5.391520 5.391150 0.217330 0.000370
21 Cu 1 5.393764 5.393356 0.212880 0.000407
22 O 2 3.232716 3.232937 -0.465653 -0.000221
23 Cu 1 5.401175 5.400586 0.198239 0.000590
24 O 2 3.260284 3.260335 -0.520619 -0.000051
25 Cu 1 5.418742 5.417145 0.164114 0.001597
26 Cu 1 5.415962 5.415000 0.169038 0.000962
27 Cu 1 5.420317 5.418307 0.161377 0.002010
28 O 2 3.241131 3.237516 -0.478647 0.003615
29 Cu 1 5.301815 5.298266 0.399919 0.003549
30 Cu 1 5.406559 5.405571 0.187870 0.000988
31 Cu 1 5.387574 5.387117 0.225309 0.000457
32 Cu 1 5.395667 5.394950 0.209382 0.000717
33 O 2 3.231419 3.231752 -0.463171 -0.000333
34 Cu 1 5.398965 5.398280 0.202754 0.000685
35 O 2 3.261830 3.261705 -0.523534 0.000125
36 O 2 3.252303 3.252578 -0.504881 -0.000275
37 Cu 1 5.322852 5.307758 0.369390 0.015095
38 Cu 1 5.393643 5.390873 0.215484 0.002770
39 Cu 1 5.391514 5.389379 0.219107 0.002135
40 Cu 1 5.388213 5.384961 0.226825 0.003252
41 O 2 3.224425 3.225036 -0.449461 -0.000611
42 Cu 1 5.407666 5.406789 0.185545 0.000877
43 O 2 3.260853 3.260920 -0.521773 -0.000067
44 O 2 3.245669 3.245515 -0.491184 0.000154
45 Cu 1 5.386444 5.380714 0.232842 0.005730
46 Cu 1 5.401740 5.398295 0.199965 0.003445
47 Cu 1 5.397983 5.394661 0.207356 0.003322
48 O 2 3.236140 3.232483 -0.468623 0.003657
49 O 2 3.256620 3.257055 -0.513674 -0.000435
50 Cu 1 5.415280 5.414752 0.169968 0.000527
51 Cu 1 5.419225 5.418554 0.162221 0.000672
52 Cu 1 5.415508 5.414943 0.169549 0.000564
53 O 2 3.241226 3.239556 -0.480782 0.001671
54 Cu 1 5.300337 5.297367 0.402297 0.002970
55 Cu 1 5.401161 5.400567 0.198271 0.000594
56 Cu 1 5.408861 5.408044 0.183096 0.000817
57 Cu 1 5.394997 5.394407 0.210596 0.000590
58 O 2 3.230772 3.231006 -0.461779 -0.000234
59 Cu 1 5.396115 5.395012 0.208873 0.001102
60 O 2 3.260953 3.261126 -0.522079 -0.000173
61 Cu 1 5.416538 5.415797 0.167664 0.000741
62 Cu 1 5.415959 5.415283 0.168758 0.000677
63 Cu 1 5.419228 5.418282 0.162490 0.000946
64 O 2 3.241082 3.239137 -0.480219 0.001945
65 Cu 1 5.292230 5.289366 0.418404 0.002864
66 Cu 1 5.408213 5.407649 0.184138 0.000565
67 Cu 1 5.403941 5.403277 0.192781 0.000664
68 Cu 1 5.405567 5.404957 0.189476 0.000610
69 O 2 3.223233 3.223551 -0.446784 -0.000317
70 Cu 1 5.394402 5.393962 0.211636 0.000439
71 O 2 3.240192 3.240134 -0.480325 0.000058
72 O 2 3.229280 3.229455 -0.458735 -0.000175
73 Cu 1 5.300160 5.294952 0.404888 0.005207
74 Cu 1 5.403606 5.402513 0.193881 0.001093
75 Cu 1 5.395312 5.394400 0.210288 0.000911
76 Cu 1 5.405593 5.404490 0.189917 0.001104
77 O 2 3.229754 3.230188 -0.459941 -0.000434
78 Cu 1 5.388952 5.388190 0.222858 0.000762
79 O 2 3.239796 3.239758 -0.479554 0.000038
80 O 2 3.228170 3.228276 -0.456446 -0.000106
81 Cu 1 5.391337 5.388685 0.219977 0.002652
82 Cu 1 5.390255 5.388434 0.221311 0.001821
83 Cu 1 5.423003 5.421886 0.155111 0.001116
84 O 2 3.238853 3.236073 -0.474926 0.002780
85 Cu 1 5.397367 5.395900 0.206733 0.001467
86 O 2 3.259840 3.260007 -0.519847 -0.000168
87 O 2 3.228098 3.228398 -0.456496 -0.000300
88 Cu 1 5.391622 5.389677 0.218700 0.001945
89 Cu 1 5.423616 5.422706 0.153678 0.000911
90 Cu 1 5.389973 5.388444 0.221583 0.001529
91 O 2 3.238597 3.236125 -0.474722 0.002472
92 Cu 1 5.323866 5.314828 0.361307 0.009038
93 Cu 1 5.370567 5.368367 0.261066 0.002200
94 Cu 1 5.367792 5.366434 0.265774 0.001357
95 Cu 1 5.375119 5.373697 0.251185 0.001422
96 O 2 3.219117 3.219209 -0.438326 -0.000092
97 Cu 1 5.413861 5.413109 0.173030 0.000752
98 Cu 1 5.418581 5.417515 0.163904 0.001067
99 Cu 1 5.420066 5.418992 0.160942 0.001074
100 O 2 3.241075 3.238358 -0.479433 0.002717
101 Cu 1 5.300327 5.296849 0.402824 0.003478
102 Cu 1 5.395456 5.394985 0.209559 0.000471
103 Cu 1 5.396856 5.395722 0.207422 0.001134
104 Cu 1 5.394002 5.393499 0.212498 0.000503
105 O 2 3.232003 3.232391 -0.464394 -0.000389
106 Cu 1 5.400172 5.399461 0.200367 0.000712
107 O 2 3.261838 3.261819 -0.523657 0.000020
108 O 2 3.245956 3.246404 -0.492360 -0.000449
109 Cu 1 5.300674 5.297282 0.402044 0.003392
110 Cu 1 5.400620 5.399911 0.199468 0.000709
111 Cu 1 5.394338 5.393832 0.211830 0.000505
112 Cu 1 5.405671 5.404672 0.189657 0.000999
113 O 2 3.230430 3.230742 -0.461172 -0.000312
114 Cu 1 5.393834 5.393290 0.212876 0.000543
115 O 2 3.239806 3.239785 -0.479591 0.000020
116 O 2 3.230703 3.230847 -0.461550 -0.000144
117 Cu 1 5.390680 5.389301 0.220019 0.001380
118 Cu 1 5.391664 5.390240 0.218096 0.001425
119 Cu 1 5.421187 5.420186 0.158627 0.001001
120 O 2 3.239004 3.236722 -0.475726 0.002281
121 Cu 1 5.403640 5.402972 0.193388 0.000668
122 O 2 3.262301 3.262362 -0.524664 -0.000061
123 O 2 3.227107 3.227279 -0.454386 -0.000172
124 Cu 1 5.410646 5.410124 0.179230 0.000522
125 Cu 1 5.410549 5.409980 0.179471 0.000569
126 Cu 1 5.411093 5.410236 0.178672 0.000857
127 O 2 3.243965 3.241290 -0.485255 0.002675
128 Cu 1 5.310975 5.306855 0.382171 0.004120
129 Cu 1 5.372255 5.371464 0.256281 0.000791
130 Cu 1 5.369672 5.368879 0.261449 0.000793
131 Cu 1 5.385887 5.384746 0.229367 0.001141
132 O 2 3.223588 3.224318 -0.447906 -0.000731
133 O 2 3.249964 3.250330 -0.500294 -0.000366
134 Cu 1 5.389960 5.388842 0.221198 0.001117
135 Cu 1 5.422358 5.421286 0.156355 0.001072
136 Cu 1 5.389680 5.388269 0.222050 0.001411
137 O 2 3.239237 3.236648 -0.475885 0.002589
138 Cu 1 5.309478 5.305827 0.384695 0.003651
139 Cu 1 5.370706 5.369749 0.259545 0.000957
140 Cu 1 5.382509 5.381624 0.235867 0.000885
141 Cu 1 5.372410 5.371575 0.256016 0.000835
142 O 2 3.224574 3.225047 -0.449621 -0.000473
143 Cu 1 5.394548 5.394499 0.210953 0.000048
144 O 2 3.236029 3.235944 -0.471973 0.000086
145 Cu 1 5.322005 5.313693 0.364302 0.008313
146 Cu 1 5.382083 5.380986 0.236931 0.001097
147 Cu 1 5.371286 5.369288 0.259425 0.001998
148 Cu 1 5.374993 5.373365 0.251642 0.001629
149 O 2 3.231116 3.231256 -0.462372 -0.000141
150 Cu 1 5.394836 5.394639 0.210525 0.000197
151 O 2 3.259461 3.259283 -0.518744 0.000178
152 O 2 3.253766 3.253671 -0.507437 0.000095
153 Cu 1 5.397142 5.394786 0.208072 0.002356
154 Cu 1 5.385692 5.381441 0.232867 0.004251
155 Cu 1 5.398297 5.396202 0.205501 0.002095
156 O 2 3.236941 3.233790 -0.470731 0.003151
157 Cu 1 5.392483 5.391821 0.215696 0.000662
158 O 2 3.260309 3.260334 -0.520642 -0.000025
159 O 2 3.229612 3.229825 -0.459436 -0.000213
160 Cu 1 5.423371 5.422364 0.154265 0.001007
161 Cu 1 5.389034 5.387798 0.223168 0.001236
162 Cu 1 5.389797 5.388685 0.221517 0.001112
163 O 2 3.239174 3.236826 -0.476000 0.002347
164 Cu 1 5.324192 5.317159 0.358648 0.007033
165 Cu 1 5.365968 5.364663 0.269368 0.001305
166 Cu 1 5.365482 5.363796 0.270723 0.001686
167 Cu 1 5.374410 5.373002 0.252589 0.001408
168 O 2 3.220140 3.220949 -0.441089 -0.000810
169 O 2 3.254785 3.255057 -0.509841 -0.000272
170 Cu 1 5.423206 5.421953 0.154841 0.001253
171 Cu 1 5.389973 5.388838 0.221188 0.001135
172 Cu 1 5.389940 5.388209 0.221851 0.001731
173 O 2 3.239216 3.236397 -0.475613 0.002819
174 Cu 1 5.309848 5.306457 0.383695 0.003392
175 Cu 1 5.385074 5.384681 0.230244 0.000393
176 Cu 1 5.371322 5.370566 0.258112 0.000756
177 Cu 1 5.371258 5.370346 0.258396 0.000911
178 O 2 3.221990 3.222466 -0.444456 -0.000476
179 Cu 1 5.400988 5.400466 0.198545 0.000522
180 O 2 3.236657 3.236765 -0.473422 -0.000108
181 Cu 1 5.400118 5.397654 0.202228 0.002464
182 Cu 1 5.399745 5.396504 0.203750 0.003241
183 Cu 1 5.385468 5.380309 0.234223 0.005159
184 O 2 3.236649 3.232520 -0.469169 0.004130
185 Cu 1 5.323523 5.315812 0.360665 0.007711
186 Cu 1 5.366959 5.365418 0.267622 0.001541
187 Cu 1 5.373872 5.372541 0.253587 0.001331
188 Cu 1 5.365229 5.362671 0.272100 0.002557
189 O 2 3.219853 3.220450 -0.440303 -0.000596
190 Cu 1 5.394267 5.391697 0.214036 0.002570
191 O 2 3.236207 3.236386 -0.472593 -0.000179
192 O 2 3.237496 3.237387 -0.474882 0.000109
193 Cu 1 5.368524 5.367307 0.264169 0.001216
194 Cu 1 5.346510 5.345143 0.308347 0.001368
195 Cu 1 5.396967 5.396035 0.206998 0.000932
196 O 2 3.231105 3.229404 -0.460509 0.001702
197 Cu 1 5.398264 5.397724 0.204013 0.000540
198 Cu 1 5.393466 5.393387 0.213146 0.000079
199 Cu 1 5.390744 5.390657 0.218599 0.000088
200 Cu 1 5.369048 5.368863 0.262089 0.000186
201 O 2 3.248271 3.247837 -0.496108 0.000435
202 Cu 1 5.333516 5.332962 0.333523 0.000554
203 O 2 3.232076 3.238278 -0.470354 -0.006203
204 O 2 3.173285 3.312516 -0.485800 -0.139231
205 Cu 1 5.401193 5.400875 0.197932 0.000318
206 Cu 1 5.412259 5.412287 0.175455 -0.000028
207 Cu 1 5.373851 5.373384 0.252765 0.000468
208 Cu 1 5.404145 5.404044 0.191811 0.000101
209 O 2 3.232600 3.232462 -0.465062 0.000137
210 Cu 1 5.344065 5.343770 0.312166 0.000295
211 O 2 3.234009 3.233689 -0.467698 0.000321
212 O 2 3.248286 3.242404 -0.490690 0.005881
213 Cu 1 5.361024 5.360706 0.278271 0.000318
214 Cu 1 5.396756 5.396968 0.206276 -0.000211
215 Cu 1 5.389731 5.389473 0.220796 0.000259
216 O 2 3.225315 3.224051 -0.449366 0.001264
217 Cu 1 5.304991 5.305394 0.389615 -0.000403
218 O 2 3.230333 3.240720 -0.471053 -0.010387
219 O 2 3.244758 3.242649 -0.487407 0.002109
220 Cu 1 5.355917 5.355849 0.288234 0.000068
221 Cu 1 5.392462 5.392546 0.214992 -0.000084
222 Cu 1 5.398206 5.397801 0.203994 0.000405
223 O 2 3.224080 3.223689 -0.447769 0.000391
224 Cu 1 5.383519 5.384151 0.232330 -0.000632
225 Cu 1 5.373435 5.377069 0.249496 -0.003634
226 Cu 1 5.397547 5.397861 0.204592 -0.000314
227 Cu 1 5.368979 5.369047 0.261974 -0.000067
228 O 2 3.250889 3.253220 -0.504109 -0.002331
229 O 2 3.216875 3.287043 -0.503918 -0.070168
230 Cu 1 5.387226 5.386507 0.226267 0.000719
231 Cu 1 5.345126 5.344624 0.310249 0.000502
232 Cu 1 5.368072 5.368097 0.263830 -0.000025
233 O 2 3.220833 3.218335 -0.439168 0.002498
234 Cu 1 5.400288 5.401112 0.198600 -0.000823
235 Cu 1 5.375697 5.383654 0.240649 -0.007956
236 Cu 1 5.364556 5.364462 0.270982 0.000094
237 Cu 1 5.383399 5.383449 0.233152 -0.000051
238 O 2 3.249936 3.251222 -0.501158 -0.001287
239 Cu 1 5.356469 5.356374 0.287157 0.000094
240 O 2 3.243888 3.246486 -0.490374 -0.002598
241 Cu 1 5.394258 5.393559 0.212183 0.000699
242 Cu 1 5.364854 5.364597 0.270549 0.000256
243 Cu 1 5.394576 5.394341 0.211083 0.000235
244 Cu 1 5.392956 5.392749 0.214295 0.000207
245 O 2 3.239451 3.239296 -0.478747 0.000156
246 Cu 1 5.369253 5.368836 0.261910 0.000417
247 O 2 3.235024 3.234638 -0.469663 0.000386
248 O 2 3.242723 3.241606 -0.484329 0.001117
249 Cu 1 5.370957 5.370342 0.258701 0.000615
250 Cu 1 5.383698 5.382894 0.233408 0.000804
251 Cu 1 5.347524 5.347099 0.305378 0.000425
252 O 2 3.223486 3.222227 -0.445713 0.001258
253 Cu 1 5.342334 5.342059 0.315607 0.000275
254 O 2 3.229560 3.228981 -0.458542 0.000579
255 O 2 3.240807 3.239454 -0.480261 0.001354
256 Cu 1 5.361018 5.360873 0.278109 0.000145
257 Cu 1 5.352818 5.352549 0.294634 0.000269
258 Cu 1 5.370711 5.370162 0.259127 0.000549
259 O 2 3.217517 3.217070 -0.434587 0.000447
260 Cu 1 5.391380 5.391254 0.217365 0.000126
261 Cu 1 5.394930 5.394677 0.210393 0.000252
262 Cu 1 5.384044 5.383790 0.232166 0.000255
263 Cu 1 5.392822 5.392731 0.214448 0.000091
264 O 2 3.241699 3.241482 -0.483181 0.000216
265 O 2 3.236974 3.234563 -0.471537 0.002411
266 Cu 1 5.405589 5.405643 0.188767 -0.000054
267 Cu 1 5.343103 5.342386 0.314511 0.000717
268 Cu 1 5.362979 5.362260 0.274761 0.000719
269 O 2 3.222081 3.221714 -0.443794 0.000367
270 Cu 1 5.389880 5.389732 0.220388 0.000148
271 Cu 1 5.373004 5.372914 0.254082 0.000090
272 Cu 1 5.355082 5.354825 0.290093 0.000256
273 Cu 1 5.376828 5.376735 0.246437 0.000093
274 O 2 3.240311 3.240182 -0.480493 0.000128
275 Cu 1 5.361470 5.361381 0.277148 0.000089
276 O 2 3.227053 3.226918 -0.453970 0.000135
277 Cu 1 5.394238 5.393573 0.212189 0.000665
278 Cu 1 5.352752 5.352093 0.295155 0.000659
279 Cu 1 5.386055 5.385298 0.228647 0.000757
280 O 2 3.226548 3.225378 -0.451926 0.001170
281 Cu 1 5.398185 5.397923 0.203892 0.000263
282 Cu 1 5.357498 5.357079 0.285423 0.000419
283 Cu 1 5.391172 5.391168 0.217660 0.000005
284 Cu 1 5.409693 5.409409 0.180898 0.000283
285 O 2 3.233462 3.232988 -0.466450 0.000474
286 Cu 1 5.361132 5.360954 0.277914 0.000179
287 O 2 3.223069 3.222787 -0.445856 0.000282
288 O 2 3.246672 3.246353 -0.493025 0.000318
289 Cu 1 5.348838 5.348544 0.302618 0.000294
290 O 2 3.234268 3.234260 -0.468529 0.000008
291 O 2 3.239634 3.235476 -0.475111 0.004158
292 Cu 1 5.373299 5.373271 0.253430 0.000029
293 Cu 1 5.349308 5.349115 0.301577 0.000192
294 Cu 1 5.396782 5.396382 0.206836 0.000401
295 O 2 3.223630 3.223171 -0.446802 0.000459
296 Cu 1 5.401133 5.400703 0.198164 0.000431
297 Cu 1 5.385017 5.384898 0.230084 0.000119
298 Cu 1 5.374890 5.374567 0.250544 0.000323
299 Cu 1 5.379045 5.378865 0.242090 0.000180
300 O 2 3.251462 3.251189 -0.502652 0.000273
301 O 2 3.241326 3.239392 -0.480718 0.001934
302 Cu 1 5.371218 5.370467 0.258315 0.000751
303 Cu 1 5.339563 5.339234 0.321203 0.000329
304 Cu 1 5.359236 5.359045 0.281719 0.000190
305 O 2 3.222826 3.222378 -0.445203 0.000448
306 Cu 1 5.393317 5.393068 0.213615 0.000249
307 Cu 1 5.395451 5.395324 0.209225 0.000127
308 Cu 1 5.373202 5.373000 0.253798 0.000201
309 Cu 1 5.367917 5.367605 0.264478 0.000312
310 O 2 3.240663 3.240604 -0.481266 0.000059
311 Cu 1 5.352372 5.352231 0.295397 0.000141
312 O 2 3.230619 3.230637 -0.461257 -0.000018
313 Cu 1 5.383218 5.382925 0.233857 0.000293
314 Cu 1 5.342764 5.342207 0.315029 0.000557
315 Cu 1 5.374491 5.374163 0.251346 0.000327
316 O 2 3.218217 3.217087 -0.435304 0.001129
317 Cu 1 5.397932 5.397517 0.204551 0.000415
318 Cu 1 5.368163 5.367890 0.263947 0.000273
319 Cu 1 5.388406 5.388114 0.223479 0.000292
320 Cu 1 5.380758 5.380496 0.238745 0.000262
321 O 2 3.240051 3.240005 -0.480056 0.000045
322 Cu 1 5.377637 5.377355 0.245008 0.000282
323 O 2 3.228780 3.228610 -0.457390 0.000170
324 O 2 3.243903 3.242578 -0.486481 0.001325
325 Cu 1 5.384345 5.383847 0.231807 0.000498
326 Cu 1 5.377713 5.377447 0.244840 0.000266
327 Cu 1 5.385474 5.385135 0.229391 0.000339
328 Cu 1 5.380345 5.380138 0.239517 0.000206
329 O 2 3.248368 3.248411 -0.496779 -0.000042
330 Cu 1 5.329887 5.329334 0.340779 0.000553
331 O 2 3.229774 3.229754 -0.459528 0.000020
332 O 2 3.241564 3.240938 -0.482502 0.000627
333 Cu 1 5.393512 5.394367 0.212120 -0.000855
334 Cu 1 5.398709 5.398366 0.202925 0.000343
335 Cu 1 5.388509 5.387783 0.223707 0.000726
336 O 2 3.226080 3.224511 -0.450590 0.001569
337 O 2 3.254726 3.250325 -0.505051 0.004400
338 Cu 1 5.381265 5.380674 0.238061 0.000591
339 Cu 1 5.383181 5.382538 0.234281 0.000642
340 Cu 1 5.388828 5.389077 0.222095 -0.000249
341 O 2 3.228385 3.225957 -0.454342 0.002428
342 Cu 1 5.391501 5.392245 0.216254 -0.000744
343 Cu 1 5.362979 5.362991 0.274030 -0.000012
344 Cu 1 5.371864 5.379118 0.249018 -0.007254
345 Cu 1 5.387321 5.386607 0.226072 0.000714
346 O 2 3.250840 3.251444 -0.502285 -0.000604
347 Cu 1 5.347455 5.347166 0.305379 0.000288
348 O 2 3.247629 3.248437 -0.496066 -0.000809
349 Cu 1 5.385720 5.385391 0.228889 0.000329
350 Cu 1 5.387008 5.386942 0.226050 0.000066
351 Cu 1 5.401200 5.400513 0.198287 0.000686
352 O 2 3.225377 3.224350 -0.449727 0.001028
353 Cu 1 5.394570 5.394431 0.211000 0.000139
354 Cu 1 5.381195 5.381019 0.237786 0.000176
355 Cu 1 5.387583 5.387328 0.225089 0.000255
356 Cu 1 5.385830 5.385730 0.228440 0.000100
357 O 2 3.244627 3.244558 -0.489184 0.000069
358 Cu 1 5.360328 5.360356 0.279316 -0.000029
359 O 2 3.240690 3.240098 -0.480788 0.000593
360 O 2 3.245970 3.245921 -0.491892 0.000049
361 Cu 1 5.381585 5.381892 0.236523 -0.000308
362 Cu 1 5.360982 5.360784 0.278233 0.000198
363 Cu 1 5.382099 5.381908 0.235993 0.000191
364 Cu 1 5.378649 5.381423 0.239928 -0.002773
365 O 2 3.245816 3.245682 -0.491498 0.000134
366 Cu 1 5.356851 5.356657 0.286492 0.000194
367 O 2 3.228633 3.228498 -0.457131 0.000135
368 O 2 3.246084 3.245694 -0.491779 0.000390
369 Cu 1 5.396010 5.395222 0.208768 0.000787
370 Cu 1 5.367168 5.382634 0.250198 -0.015467
371 Cu 1 5.392144 5.391866 0.215990 0.000278
372 O 2 3.213044 3.228843 -0.441886 -0.015799
373 Cu 1 5.355580 5.355397 0.289023 0.000184
374 O 2 3.232494 3.230965 -0.463460 0.001529
375 O 2 3.238145 3.237313 -0.475458 0.000832
376 Cu 1 5.391433 5.391037 0.217530 0.000395
377 Cu 1 5.386699 5.388380 0.224921 -0.001681
378 Cu 1 5.382041 5.384142 0.233817 -0.002101
379 O 2 3.216891 3.234295 -0.451186 -0.017404
380 Cu 1 5.387149 5.389977 0.222874 -0.002828
381 Cu 1 5.373766 5.374957 0.251277 -0.001191
382 Cu 1 5.362825 5.369193 0.267981 -0.006368
383 Cu 1 5.364859 5.379448 0.255693 -0.014589
384 O 2 3.245919 3.261273 -0.507193 -0.015354
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.671 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.688 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.686 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.002 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.713 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 -0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.670 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.414
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.343
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.627 2.627 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.734 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.782 -0.114 0.550
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.376
209 O 2 6.000 2.658 2.658 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.728 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.678 -0.008 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.687 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.665 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.678 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.723 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.314
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.679 2.679 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.531
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.000 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.298
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.668 0.000 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.365
299 Cu 1 11.000 5.664 5.663 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.652
301 O 2 6.000 2.721 2.719 0.002 0.560
302 Cu 1 11.000 5.645 5.644 0.000 -0.289
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.667 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.328
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.668 5.668 0.001 -0.336
329 O 2 6.000 2.655 2.655 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.712
337 O 2 6.000 2.736 2.732 0.004 0.532
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.662 5.662 -0.000 -0.323
344 Cu 1 11.000 5.675 5.690 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.674 -0.000 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.337
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.660 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.672 2.671 0.000 0.657
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.726 -0.021 -0.431
371 Cu 1 11.000 5.681 5.681 -0.001 -0.362
372 O 2 6.000 2.642 2.653 -0.011 0.705
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.734 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.712
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.381
382 Cu 1 11.000 5.677 5.689 -0.012 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355847819897463
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -14338.3558478199
Real energy change = -0.0000113309
Predicted change in energy = -0.0000040520
Scaling factor = 0.0000000000
Step size = 0.0047510119
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 78.851
Convergence check :
Max. step size = 0.0047510119
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0002721460
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0007082425
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000338122
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.1 0.00000071 -14338.3558328501 -1.43E+04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -3583.9994983359 0.0005016641
Core density on regular grids: 3583.9999684878 -0.0000315122
Total charge density on r-space grids: 0.0004701519
Total charge density g-space grids: 0.0004701519
Overlap energy of the core charge distribution: 0.00002157762756
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41052324378325
Hartree energy: 2744.84933174058460
Exchange-correlation energy: -2443.36883767073459
Dispersion energy: -2.74306425906808
DFT+U energy: 19.96064200244419
Total energy: -14338.35583285014400
Integrated absolute spin density : 0.8531800941
Ideal and single determinant S**2 : 0.000000 0.291422
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410840 5.408826 0.180334 0.002015
2 O 2 3.279988 3.280851 -0.560839 -0.000863
3 O 2 3.258698 3.259593 -0.518291 -0.000896
4 Cu 1 5.418481 5.417421 0.164099 0.001060
5 Cu 1 5.420413 5.419243 0.160344 0.001170
6 Cu 1 5.413823 5.413191 0.172987 0.000632
7 O 2 3.241200 3.238504 -0.479704 0.002696
8 Cu 1 5.321164 5.311142 0.367694 0.010022
9 Cu 1 5.376895 5.374992 0.248113 0.001903
10 Cu 1 5.383143 5.380972 0.235885 0.002171
11 Cu 1 5.393139 5.391915 0.214946 0.001224
12 O 2 3.227654 3.227773 -0.455427 -0.000119
13 O 2 3.263575 3.264166 -0.527741 -0.000591
14 Cu 1 5.418489 5.417932 0.163579 0.000557
15 Cu 1 5.415602 5.415133 0.169265 0.000469
16 Cu 1 5.414849 5.414201 0.170949 0.000648
17 O 2 3.241440 3.239781 -0.481221 0.001659
18 Cu 1 5.301597 5.299231 0.399173 0.002366
19 Cu 1 5.399420 5.398775 0.201805 0.000644
20 Cu 1 5.391510 5.391141 0.217348 0.000369
21 Cu 1 5.393755 5.393342 0.212903 0.000413
22 O 2 3.232717 3.232939 -0.465655 -0.000222
23 Cu 1 5.401175 5.400584 0.198241 0.000590
24 O 2 3.260282 3.260336 -0.520618 -0.000053
25 Cu 1 5.418746 5.417139 0.164116 0.001607
26 Cu 1 5.415968 5.415000 0.169032 0.000968
27 Cu 1 5.420327 5.418303 0.161370 0.002023
28 O 2 3.241149 3.237498 -0.478647 0.003651
29 Cu 1 5.301836 5.298256 0.399908 0.003580
30 Cu 1 5.406568 5.405570 0.187862 0.000998
31 Cu 1 5.387571 5.387113 0.225315 0.000458
32 Cu 1 5.395678 5.394952 0.209370 0.000726
33 O 2 3.231415 3.231753 -0.463168 -0.000337
34 Cu 1 5.398981 5.398293 0.202725 0.000688
35 O 2 3.261827 3.261707 -0.523534 0.000120
36 O 2 3.252295 3.252568 -0.504864 -0.000273
37 Cu 1 5.322905 5.307725 0.369370 0.015180
38 Cu 1 5.393658 5.390864 0.215479 0.002794
39 Cu 1 5.391515 5.389365 0.219120 0.002150
40 Cu 1 5.388223 5.384946 0.226831 0.003277
41 O 2 3.224422 3.225041 -0.449464 -0.000619
42 Cu 1 5.407670 5.406784 0.185545 0.000886
43 O 2 3.260852 3.260921 -0.521774 -0.000069
44 O 2 3.245658 3.245507 -0.491166 0.000151
45 Cu 1 5.386456 5.380703 0.232841 0.005753
46 Cu 1 5.401756 5.398280 0.199965 0.003476
47 Cu 1 5.397998 5.394649 0.207353 0.003349
48 O 2 3.236148 3.232465 -0.468613 0.003683
49 O 2 3.256596 3.257035 -0.513631 -0.000440
50 Cu 1 5.415277 5.414749 0.169974 0.000528
51 Cu 1 5.419227 5.418551 0.162222 0.000677
52 Cu 1 5.415508 5.414944 0.169548 0.000564
53 O 2 3.241224 3.239559 -0.480783 0.001665
54 Cu 1 5.300344 5.297359 0.402297 0.002986
55 Cu 1 5.401168 5.400568 0.198265 0.000600
56 Cu 1 5.408872 5.408046 0.183082 0.000825
57 Cu 1 5.395007 5.394411 0.210582 0.000596
58 O 2 3.230769 3.231004 -0.461773 -0.000235
59 Cu 1 5.396152 5.395033 0.208815 0.001119
60 O 2 3.260957 3.261130 -0.522087 -0.000174
61 Cu 1 5.416535 5.415796 0.167670 0.000739
62 Cu 1 5.415957 5.415283 0.168760 0.000674
63 Cu 1 5.419223 5.418280 0.162497 0.000943
64 O 2 3.241082 3.239138 -0.480220 0.001945
65 Cu 1 5.292218 5.289361 0.418421 0.002857
66 Cu 1 5.408210 5.407643 0.184146 0.000567
67 Cu 1 5.403939 5.403272 0.192788 0.000667
68 Cu 1 5.405571 5.404962 0.189467 0.000608
69 O 2 3.223235 3.223552 -0.446787 -0.000317
70 Cu 1 5.394445 5.394006 0.211550 0.000439
71 O 2 3.240194 3.240135 -0.480329 0.000058
72 O 2 3.229283 3.229462 -0.458745 -0.000179
73 Cu 1 5.300166 5.294951 0.404882 0.005215
74 Cu 1 5.403610 5.402517 0.193873 0.001094
75 Cu 1 5.395311 5.394394 0.210295 0.000918
76 Cu 1 5.405613 5.404498 0.189889 0.001114
77 O 2 3.229749 3.230184 -0.459933 -0.000435
78 Cu 1 5.388951 5.388184 0.222866 0.000767
79 O 2 3.239797 3.239758 -0.479555 0.000039
80 O 2 3.228163 3.228271 -0.456435 -0.000108
81 Cu 1 5.391346 5.388679 0.219975 0.002666
82 Cu 1 5.390263 5.388436 0.221301 0.001827
83 Cu 1 5.423007 5.421881 0.155112 0.001126
84 O 2 3.238850 3.236073 -0.474922 0.002777
85 Cu 1 5.397393 5.395907 0.206700 0.001486
86 O 2 3.259835 3.260010 -0.519845 -0.000175
87 O 2 3.228103 3.228400 -0.456503 -0.000297
88 Cu 1 5.391639 5.389673 0.218688 0.001966
89 Cu 1 5.423629 5.422704 0.153668 0.000925
90 Cu 1 5.389989 5.388441 0.221570 0.001548
91 O 2 3.238606 3.236108 -0.474715 0.002498
92 Cu 1 5.323934 5.314805 0.361261 0.009129
93 Cu 1 5.370586 5.368361 0.261053 0.002225
94 Cu 1 5.367814 5.366445 0.265741 0.001369
95 Cu 1 5.375126 5.373695 0.251179 0.001431
96 O 2 3.219124 3.219213 -0.438337 -0.000089
97 Cu 1 5.413855 5.413108 0.173037 0.000747
98 Cu 1 5.418584 5.417515 0.163901 0.001068
99 Cu 1 5.420060 5.418993 0.160947 0.001067
100 O 2 3.241071 3.238362 -0.479434 0.002709
101 Cu 1 5.300320 5.296838 0.402843 0.003482
102 Cu 1 5.395456 5.394990 0.209554 0.000466
103 Cu 1 5.396849 5.395706 0.207445 0.001143
104 Cu 1 5.393997 5.393491 0.212512 0.000506
105 O 2 3.232009 3.232394 -0.464403 -0.000384
106 Cu 1 5.400181 5.399466 0.200353 0.000716
107 O 2 3.261836 3.261820 -0.523656 0.000016
108 O 2 3.245962 3.246409 -0.492370 -0.000447
109 Cu 1 5.300655 5.297285 0.402060 0.003370
110 Cu 1 5.400599 5.399891 0.199510 0.000708
111 Cu 1 5.394338 5.393834 0.211828 0.000504
112 Cu 1 5.405644 5.404645 0.189711 0.000999
113 O 2 3.230430 3.230747 -0.461177 -0.000317
114 Cu 1 5.393835 5.393294 0.212871 0.000542
115 O 2 3.239809 3.239788 -0.479598 0.000021
116 O 2 3.230706 3.230851 -0.461557 -0.000146
117 Cu 1 5.390679 5.389306 0.220015 0.001374
118 Cu 1 5.391656 5.390245 0.218099 0.001411
119 Cu 1 5.421182 5.420192 0.158626 0.000990
120 O 2 3.239002 3.236724 -0.475726 0.002278
121 Cu 1 5.403629 5.402966 0.193404 0.000663
122 O 2 3.262301 3.262363 -0.524664 -0.000062
123 O 2 3.227122 3.227293 -0.454415 -0.000172
124 Cu 1 5.410654 5.410126 0.179219 0.000528
125 Cu 1 5.410553 5.409979 0.179467 0.000574
126 Cu 1 5.411097 5.410232 0.178671 0.000864
127 O 2 3.243981 3.241266 -0.485247 0.002715
128 Cu 1 5.310989 5.306845 0.382166 0.004143
129 Cu 1 5.372262 5.371467 0.256271 0.000795
130 Cu 1 5.369687 5.368885 0.261429 0.000802
131 Cu 1 5.385894 5.384756 0.229350 0.001139
132 O 2 3.223582 3.224313 -0.447895 -0.000730
133 O 2 3.249944 3.250317 -0.500262 -0.000373
134 Cu 1 5.389969 5.388841 0.221189 0.001128
135 Cu 1 5.422364 5.421279 0.156357 0.001085
136 Cu 1 5.389693 5.388268 0.222040 0.001425
137 O 2 3.239252 3.236629 -0.475881 0.002623
138 Cu 1 5.309517 5.305807 0.384677 0.003710
139 Cu 1 5.370718 5.369747 0.259535 0.000971
140 Cu 1 5.382517 5.381627 0.235856 0.000890
141 Cu 1 5.372426 5.371583 0.255991 0.000843
142 O 2 3.224570 3.225045 -0.449615 -0.000476
143 Cu 1 5.394548 5.394492 0.210960 0.000056
144 O 2 3.236017 3.235935 -0.471951 0.000082
145 Cu 1 5.321952 5.313677 0.364371 0.008275
146 Cu 1 5.382075 5.380987 0.236938 0.001088
147 Cu 1 5.371296 5.369289 0.259415 0.002007
148 Cu 1 5.375000 5.373373 0.251627 0.001628
149 O 2 3.231121 3.231264 -0.462385 -0.000143
150 Cu 1 5.394847 5.394635 0.210518 0.000213
151 O 2 3.259459 3.259278 -0.518738 0.000181
152 O 2 3.253753 3.253651 -0.507404 0.000103
153 Cu 1 5.397127 5.394790 0.208082 0.002337
154 Cu 1 5.385687 5.381436 0.232876 0.004251
155 Cu 1 5.398284 5.396206 0.205510 0.002078
156 O 2 3.236937 3.233802 -0.470739 0.003135
157 Cu 1 5.392487 5.391830 0.215683 0.000658
158 O 2 3.260315 3.260336 -0.520650 -0.000021
159 O 2 3.229603 3.229814 -0.459417 -0.000211
160 Cu 1 5.423369 5.422371 0.154259 0.000998
161 Cu 1 5.389034 5.387805 0.223161 0.001229
162 Cu 1 5.389797 5.388688 0.221515 0.001109
163 O 2 3.239169 3.236828 -0.475997 0.002341
164 Cu 1 5.324145 5.317215 0.358641 0.006930
165 Cu 1 5.365949 5.364664 0.269386 0.001285
166 Cu 1 5.365475 5.363807 0.270719 0.001668
167 Cu 1 5.374403 5.373012 0.252585 0.001391
168 O 2 3.220148 3.220936 -0.441084 -0.000788
169 O 2 3.254764 3.255047 -0.509810 -0.000283
170 Cu 1 5.423210 5.421947 0.154843 0.001263
171 Cu 1 5.389981 5.388839 0.221181 0.001142
172 Cu 1 5.389952 5.388214 0.221834 0.001738
173 O 2 3.239233 3.236376 -0.475609 0.002857
174 Cu 1 5.309872 5.306463 0.383666 0.003409
175 Cu 1 5.385068 5.384671 0.230261 0.000397
176 Cu 1 5.371331 5.370570 0.258100 0.000761
177 Cu 1 5.371254 5.370337 0.258409 0.000918
178 O 2 3.221990 3.222463 -0.444453 -0.000472
179 Cu 1 5.401023 5.400507 0.198470 0.000517
180 O 2 3.236656 3.236757 -0.473413 -0.000101
181 Cu 1 5.400124 5.397651 0.202225 0.002473
182 Cu 1 5.399752 5.396494 0.203755 0.003258
183 Cu 1 5.385467 5.380299 0.234234 0.005168
184 O 2 3.236664 3.232514 -0.469178 0.004150
185 Cu 1 5.323563 5.315789 0.360648 0.007774
186 Cu 1 5.366956 5.365413 0.267631 0.001544
187 Cu 1 5.373875 5.372529 0.253597 0.001346
188 Cu 1 5.365245 5.362665 0.272090 0.002581
189 O 2 3.219849 3.220455 -0.440305 -0.000606
190 Cu 1 5.394320 5.391727 0.213953 0.002593
191 O 2 3.236211 3.236389 -0.472600 -0.000178
192 O 2 3.237482 3.237377 -0.474859 0.000104
193 Cu 1 5.368492 5.367272 0.264236 0.001219
194 Cu 1 5.346495 5.345113 0.308392 0.001382
195 Cu 1 5.397014 5.396077 0.206909 0.000938
196 O 2 3.231059 3.229353 -0.460412 0.001707
197 Cu 1 5.398275 5.397736 0.203989 0.000539
198 Cu 1 5.393527 5.393455 0.213018 0.000072
199 Cu 1 5.390791 5.390702 0.218506 0.000089
200 Cu 1 5.369046 5.368860 0.262094 0.000186
201 O 2 3.248260 3.247809 -0.496069 0.000451
202 Cu 1 5.333427 5.332872 0.333701 0.000556
203 O 2 3.232075 3.238324 -0.470399 -0.006249
204 O 2 3.173065 3.312798 -0.485864 -0.139733
205 Cu 1 5.401153 5.400838 0.198010 0.000315
206 Cu 1 5.412274 5.412305 0.175421 -0.000030
207 Cu 1 5.373792 5.373323 0.252885 0.000469
208 Cu 1 5.404135 5.404035 0.191830 0.000101
209 O 2 3.232611 3.232453 -0.465063 0.000158
210 Cu 1 5.344117 5.343821 0.312063 0.000296
211 O 2 3.234048 3.233746 -0.467794 0.000302
212 O 2 3.248295 3.242531 -0.490826 0.005764
213 Cu 1 5.360979 5.360661 0.278360 0.000317
214 Cu 1 5.396782 5.396975 0.206243 -0.000193
215 Cu 1 5.389702 5.389443 0.220855 0.000259
216 O 2 3.225339 3.224087 -0.449427 0.001252
217 Cu 1 5.304985 5.305383 0.389633 -0.000398
218 O 2 3.230409 3.240637 -0.471046 -0.010229
219 O 2 3.244774 3.242657 -0.487431 0.002117
220 Cu 1 5.355939 5.355868 0.288192 0.000071
221 Cu 1 5.392462 5.392543 0.214995 -0.000081
222 Cu 1 5.398193 5.397789 0.204018 0.000404
223 O 2 3.224081 3.223696 -0.447777 0.000385
224 Cu 1 5.383491 5.384133 0.232377 -0.000642
225 Cu 1 5.373508 5.377159 0.249333 -0.003651
226 Cu 1 5.397595 5.397922 0.204482 -0.000327
227 Cu 1 5.368933 5.369001 0.262065 -0.000068
228 O 2 3.250841 3.253225 -0.504066 -0.002384
229 O 2 3.216933 3.287000 -0.503933 -0.070067
230 Cu 1 5.387229 5.386503 0.226268 0.000726
231 Cu 1 5.345087 5.344578 0.310335 0.000509
232 Cu 1 5.368070 5.368087 0.263844 -0.000017
233 O 2 3.220824 3.218312 -0.439136 0.002512
234 Cu 1 5.400300 5.401127 0.198572 -0.000827
235 Cu 1 5.375619 5.383590 0.240791 -0.007971
236 Cu 1 5.364593 5.364500 0.270907 0.000093
237 Cu 1 5.383424 5.383465 0.233111 -0.000041
238 O 2 3.249921 3.251197 -0.501118 -0.001276
239 Cu 1 5.356445 5.356349 0.287206 0.000095
240 O 2 3.243888 3.246511 -0.490399 -0.002623
241 Cu 1 5.394287 5.393586 0.212128 0.000701
242 Cu 1 5.364835 5.364573 0.270591 0.000262
243 Cu 1 5.394579 5.394335 0.211086 0.000244
244 Cu 1 5.392933 5.392720 0.214347 0.000213
245 O 2 3.239447 3.239273 -0.478720 0.000174
246 Cu 1 5.369283 5.368859 0.261858 0.000424
247 O 2 3.235002 3.234618 -0.469620 0.000384
248 O 2 3.242704 3.241613 -0.484317 0.001091
249 Cu 1 5.371034 5.370406 0.258560 0.000628
250 Cu 1 5.383687 5.382870 0.233443 0.000817
251 Cu 1 5.347507 5.347080 0.305413 0.000427
252 O 2 3.223427 3.222191 -0.445618 0.001236
253 Cu 1 5.342338 5.342058 0.315605 0.000280
254 O 2 3.229583 3.229016 -0.458599 0.000566
255 O 2 3.240859 3.239491 -0.480350 0.001368
256 Cu 1 5.361065 5.360915 0.278020 0.000150
257 Cu 1 5.352748 5.352482 0.294771 0.000266
258 Cu 1 5.370674 5.370124 0.259202 0.000550
259 O 2 3.217537 3.217076 -0.434613 0.000461
260 Cu 1 5.391387 5.391265 0.217347 0.000122
261 Cu 1 5.394942 5.394695 0.210363 0.000247
262 Cu 1 5.384048 5.383793 0.232158 0.000255
263 Cu 1 5.392813 5.392722 0.214465 0.000090
264 O 2 3.241745 3.241506 -0.483251 0.000239
265 O 2 3.236898 3.234634 -0.471532 0.002263
266 Cu 1 5.405605 5.405651 0.188744 -0.000046
267 Cu 1 5.343079 5.342356 0.314565 0.000723
268 Cu 1 5.362982 5.362263 0.274755 0.000719
269 O 2 3.222085 3.221722 -0.443806 0.000363
270 Cu 1 5.389887 5.389739 0.220374 0.000149
271 Cu 1 5.372989 5.372903 0.254108 0.000086
272 Cu 1 5.355115 5.354860 0.290025 0.000255
273 Cu 1 5.376793 5.376700 0.246507 0.000093
274 O 2 3.240319 3.240201 -0.480519 0.000118
275 Cu 1 5.361460 5.361377 0.277163 0.000083
276 O 2 3.227046 3.226927 -0.453973 0.000118
277 Cu 1 5.394251 5.393565 0.212184 0.000686
278 Cu 1 5.352781 5.352115 0.295104 0.000665
279 Cu 1 5.386027 5.385264 0.228709 0.000763
280 O 2 3.226534 3.225370 -0.451903 0.001164
281 Cu 1 5.398179 5.397921 0.203900 0.000258
282 Cu 1 5.357500 5.357078 0.285422 0.000422
283 Cu 1 5.391149 5.391141 0.217710 0.000008
284 Cu 1 5.409707 5.409425 0.180868 0.000282
285 O 2 3.233460 3.232989 -0.466449 0.000471
286 Cu 1 5.361124 5.360947 0.277929 0.000176
287 O 2 3.223078 3.222804 -0.445882 0.000274
288 O 2 3.246694 3.246388 -0.493083 0.000306
289 Cu 1 5.348910 5.348609 0.302480 0.000301
290 O 2 3.234323 3.234330 -0.468654 -0.000007
291 O 2 3.239565 3.235550 -0.475115 0.004015
292 Cu 1 5.373279 5.373254 0.253467 0.000024
293 Cu 1 5.349282 5.349085 0.301632 0.000197
294 Cu 1 5.396777 5.396375 0.206848 0.000403
295 O 2 3.223623 3.223150 -0.446772 0.000473
296 Cu 1 5.401170 5.400740 0.198090 0.000430
297 Cu 1 5.385025 5.384907 0.230068 0.000118
298 Cu 1 5.374870 5.374544 0.250586 0.000326
299 Cu 1 5.378978 5.378798 0.242225 0.000180
300 O 2 3.251513 3.251230 -0.502743 0.000284
301 O 2 3.241252 3.239408 -0.480660 0.001843
302 Cu 1 5.371205 5.370451 0.258344 0.000753
303 Cu 1 5.339534 5.339207 0.321259 0.000328
304 Cu 1 5.359209 5.359023 0.281768 0.000186
305 O 2 3.222824 3.222381 -0.445205 0.000444
306 Cu 1 5.393342 5.393097 0.213562 0.000245
307 Cu 1 5.395482 5.395356 0.209162 0.000126
308 Cu 1 5.373194 5.372997 0.253809 0.000197
309 Cu 1 5.367914 5.367602 0.264484 0.000312
310 O 2 3.240664 3.240602 -0.481266 0.000062
311 Cu 1 5.352411 5.352271 0.295318 0.000139
312 O 2 3.230602 3.230618 -0.461219 -0.000016
313 Cu 1 5.383258 5.382959 0.233783 0.000299
314 Cu 1 5.342778 5.342216 0.315006 0.000562
315 Cu 1 5.374490 5.374157 0.251354 0.000333
316 O 2 3.218253 3.217100 -0.435353 0.001153
317 Cu 1 5.397935 5.397520 0.204545 0.000415
318 Cu 1 5.368164 5.367888 0.263948 0.000277
319 Cu 1 5.388387 5.388093 0.223520 0.000295
320 Cu 1 5.380742 5.380475 0.238784 0.000267
321 O 2 3.240056 3.240003 -0.480058 0.000053
322 Cu 1 5.377641 5.377356 0.245003 0.000285
323 O 2 3.228772 3.228606 -0.457378 0.000166
324 O 2 3.243852 3.242570 -0.486422 0.001281
325 Cu 1 5.384390 5.383899 0.231712 0.000491
326 Cu 1 5.377693 5.377421 0.244886 0.000273
327 Cu 1 5.385428 5.385095 0.229477 0.000334
328 Cu 1 5.380306 5.380097 0.239598 0.000209
329 O 2 3.248394 3.248427 -0.496821 -0.000033
330 Cu 1 5.329883 5.329329 0.340788 0.000554
331 O 2 3.229737 3.229713 -0.459450 0.000024
332 O 2 3.241570 3.240951 -0.482521 0.000619
333 Cu 1 5.393325 5.394177 0.212498 -0.000852
334 Cu 1 5.398734 5.398386 0.202880 0.000348
335 Cu 1 5.388543 5.387798 0.223659 0.000745
336 O 2 3.226135 3.224578 -0.450713 0.001557
337 O 2 3.254669 3.250362 -0.505031 0.004307
338 Cu 1 5.381277 5.380695 0.238028 0.000582
339 Cu 1 5.383229 5.382577 0.234194 0.000651
340 Cu 1 5.388787 5.389041 0.222173 -0.000254
341 O 2 3.228352 3.225961 -0.454313 0.002391
342 Cu 1 5.391386 5.392142 0.216473 -0.000756
343 Cu 1 5.363016 5.363033 0.273951 -0.000017
344 Cu 1 5.371905 5.379226 0.248869 -0.007321
345 Cu 1 5.387387 5.386698 0.225915 0.000690
346 O 2 3.250729 3.251395 -0.502124 -0.000666
347 Cu 1 5.347471 5.347179 0.305350 0.000293
348 O 2 3.247609 3.248441 -0.496050 -0.000832
349 Cu 1 5.385789 5.385461 0.228750 0.000327
350 Cu 1 5.386961 5.386892 0.226147 0.000070
351 Cu 1 5.401154 5.400480 0.198366 0.000675
352 O 2 3.225374 3.224349 -0.449723 0.001026
353 Cu 1 5.394534 5.394389 0.211077 0.000145
354 Cu 1 5.381202 5.381027 0.237771 0.000175
355 Cu 1 5.387609 5.387366 0.225025 0.000243
356 Cu 1 5.385835 5.385732 0.228433 0.000103
357 O 2 3.244623 3.244563 -0.489187 0.000060
358 Cu 1 5.360331 5.360359 0.279311 -0.000028
359 O 2 3.240713 3.240129 -0.480842 0.000584
360 O 2 3.246002 3.245911 -0.491913 0.000091
361 Cu 1 5.381575 5.381897 0.236528 -0.000322
362 Cu 1 5.361002 5.360809 0.278190 0.000193
363 Cu 1 5.382161 5.381978 0.235862 0.000183
364 Cu 1 5.378649 5.381420 0.239931 -0.002771
365 O 2 3.245789 3.245673 -0.491463 0.000116
366 Cu 1 5.356824 5.356628 0.286547 0.000196
367 O 2 3.228580 3.228447 -0.457027 0.000133
368 O 2 3.246100 3.245717 -0.491818 0.000383
369 Cu 1 5.396000 5.395205 0.208795 0.000795
370 Cu 1 5.367216 5.382562 0.250222 -0.015346
371 Cu 1 5.392088 5.391826 0.216086 0.000261
372 O 2 3.213129 3.228842 -0.441970 -0.015713
373 Cu 1 5.355567 5.355384 0.289050 0.000183
374 O 2 3.232480 3.230971 -0.463451 0.001509
375 O 2 3.238154 3.237338 -0.475493 0.000816
376 Cu 1 5.391445 5.391069 0.217487 0.000376
377 Cu 1 5.386752 5.388440 0.224808 -0.001687
378 Cu 1 5.381982 5.384103 0.233915 -0.002121
379 O 2 3.216846 3.234303 -0.451149 -0.017458
380 Cu 1 5.387140 5.389956 0.222903 -0.002816
381 Cu 1 5.373787 5.374970 0.251243 -0.001183
382 Cu 1 5.362832 5.369184 0.267984 -0.006352
383 Cu 1 5.364772 5.379371 0.255857 -0.014600
384 O 2 3.245926 3.261283 -0.507209 -0.015358
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.686 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.002 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.713 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 -0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.670 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.414
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.627 2.627 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.782 -0.114 0.550
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.376
209 O 2 6.000 2.658 2.658 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.729 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.678 -0.008 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.687 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.665 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.723 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.314
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.679 2.679 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.531
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.000 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.669 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.398
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.298
293 Cu 1 11.000 5.651 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.668 0.000 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.365
299 Cu 1 11.000 5.663 5.663 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.652
301 O 2 6.000 2.721 2.719 0.002 0.560
302 Cu 1 11.000 5.645 5.644 0.000 -0.289
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.328
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.668 5.667 0.001 -0.336
329 O 2 6.000 2.655 2.655 0.000 0.690
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.711
337 O 2 6.000 2.736 2.732 0.004 0.532
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.662 5.662 -0.000 -0.323
344 Cu 1 11.000 5.675 5.691 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.674 -0.000 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.337
350 Cu 1 11.000 5.666 5.666 0.000 -0.332
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.660 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.672 2.671 0.000 0.657
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.705
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.726 -0.021 -0.431
371 Cu 1 11.000 5.681 5.681 -0.001 -0.362
372 O 2 6.000 2.642 2.653 -0.011 0.705
373 Cu 1 11.000 5.666 5.666 0.000 -0.332
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.734 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.713
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.381
382 Cu 1 11.000 5.677 5.689 -0.012 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355807298046784
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -14338.3558072980
Real energy change = 0.0000405219
Predicted change in energy = -0.0000017280
Scaling factor = 0.0000000000
Step size = 0.0040378765
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 80.520
Convergence check :
Max. step size = 0.0040378765
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0001966553
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0008915465
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000368590
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.09398
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.0 0.00005732 -14338.3272733265 -1.43E+04
2 OT DIIS 0.15E+00 13.4 0.00003640 -14338.3355503669 -8.28E-03
3 OT DIIS 0.15E+00 13.3 0.00001807 -14338.3389812503 -3.43E-03
4 OT DIIS 0.15E+00 13.5 0.00000647 -14338.3384733727 5.08E-04
5 OT DIIS 0.15E+00 13.4 0.00000424 -14338.3383136126 1.60E-04
6 OT DIIS 0.15E+00 13.4 0.00000286 -14338.3386927863 -3.79E-04
7 OT DIIS 0.15E+00 13.3 0.00000150 -14338.3391126844 -4.20E-04
8 OT DIIS 0.15E+00 13.4 0.00000117 -14338.3391284270 -1.57E-05
9 OT DIIS 0.15E+00 13.3 0.00000087 -14338.3390193002 1.09E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -3583.9994979402 0.0005020598
Core density on regular grids: 3583.9999684956 -0.0000315044
Total charge density on r-space grids: 0.0004705554
Total charge density g-space grids: 0.0004705554
Overlap energy of the core charge distribution: 0.00002203688671
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.53484082988689
Hartree energy: 2744.77000728532448
Exchange-correlation energy: -2443.40130799436247
Dispersion energy: -2.74243166495810
DFT+U energy: 19.96429969184720
Total energy: -14338.33901930015782
Integrated absolute spin density : 0.8576541064
Ideal and single determinant S**2 : 0.000000 0.291277
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410550 5.408508 0.180942 0.002043
2 O 2 3.280064 3.280933 -0.560997 -0.000868
3 O 2 3.258471 3.259375 -0.517846 -0.000904
4 Cu 1 5.418474 5.417411 0.164115 0.001064
5 Cu 1 5.420373 5.419169 0.160458 0.001204
6 Cu 1 5.413838 5.413196 0.172966 0.000641
7 O 2 3.241262 3.238488 -0.479750 0.002774
8 Cu 1 5.321413 5.311283 0.367304 0.010131
9 Cu 1 5.376642 5.374720 0.248638 0.001921
10 Cu 1 5.381880 5.379654 0.238465 0.002226
11 Cu 1 5.392466 5.391223 0.216311 0.001244
12 O 2 3.227915 3.228035 -0.455950 -0.000120
13 O 2 3.263918 3.264528 -0.528447 -0.000610
14 Cu 1 5.418477 5.417908 0.163615 0.000569
15 Cu 1 5.415611 5.415133 0.169256 0.000478
16 Cu 1 5.414967 5.414309 0.170724 0.000659
17 O 2 3.241449 3.239772 -0.481221 0.001677
18 Cu 1 5.301673 5.299295 0.399033 0.002378
19 Cu 1 5.399627 5.398999 0.201374 0.000628
20 Cu 1 5.391147 5.390774 0.218078 0.000373
21 Cu 1 5.393160 5.392735 0.214105 0.000425
22 O 2 3.232788 3.233009 -0.465797 -0.000220
23 Cu 1 5.401482 5.400876 0.197642 0.000606
24 O 2 3.260185 3.260239 -0.520424 -0.000054
25 Cu 1 5.418754 5.417103 0.164143 0.001650
26 Cu 1 5.416072 5.415079 0.168848 0.000993
27 Cu 1 5.420319 5.418243 0.161439 0.002076
28 O 2 3.241211 3.237455 -0.478666 0.003756
29 Cu 1 5.301895 5.298217 0.399888 0.003677
30 Cu 1 5.406777 5.405750 0.187473 0.001027
31 Cu 1 5.387504 5.387039 0.225457 0.000466
32 Cu 1 5.396003 5.395260 0.208737 0.000743
33 O 2 3.231395 3.231742 -0.463137 -0.000347
34 Cu 1 5.399055 5.398353 0.202592 0.000702
35 O 2 3.261834 3.261719 -0.523553 0.000115
36 O 2 3.252078 3.252336 -0.504413 -0.000258
37 Cu 1 5.323151 5.307602 0.369247 0.015549
38 Cu 1 5.393814 5.390935 0.215251 0.002879
39 Cu 1 5.391252 5.389046 0.219702 0.002206
40 Cu 1 5.388236 5.384864 0.226900 0.003373
41 O 2 3.224440 3.225083 -0.449523 -0.000643
42 Cu 1 5.407756 5.406827 0.185418 0.000929
43 O 2 3.260861 3.260939 -0.521800 -0.000078
44 O 2 3.245433 3.245297 -0.490730 0.000136
45 Cu 1 5.386470 5.380613 0.232918 0.005857
46 Cu 1 5.401797 5.398214 0.199989 0.003583
47 Cu 1 5.397922 5.394485 0.207592 0.003437
48 O 2 3.236238 3.232448 -0.468686 0.003791
49 O 2 3.256237 3.256679 -0.512916 -0.000442
50 Cu 1 5.415334 5.414798 0.169868 0.000535
51 Cu 1 5.419294 5.418602 0.162105 0.000692
52 Cu 1 5.415585 5.415016 0.169399 0.000569
53 O 2 3.241227 3.239553 -0.480780 0.001674
54 Cu 1 5.300306 5.297238 0.402456 0.003067
55 Cu 1 5.401335 5.400710 0.197955 0.000625
56 Cu 1 5.409195 5.408328 0.182477 0.000866
57 Cu 1 5.395376 5.394761 0.209864 0.000615
58 O 2 3.230682 3.230926 -0.461608 -0.000244
59 Cu 1 5.397152 5.395985 0.206863 0.001167
60 O 2 3.261174 3.261348 -0.522522 -0.000174
61 Cu 1 5.416435 5.415692 0.167873 0.000743
62 Cu 1 5.415966 5.415290 0.168744 0.000675
63 Cu 1 5.419174 5.418226 0.162600 0.000948
64 O 2 3.241114 3.239157 -0.480271 0.001957
65 Cu 1 5.292200 5.289319 0.418481 0.002882
66 Cu 1 5.408203 5.407625 0.184173 0.000578
67 Cu 1 5.403960 5.403276 0.192765 0.000684
68 Cu 1 5.405678 5.405060 0.189262 0.000618
69 O 2 3.223123 3.223441 -0.446564 -0.000318
70 Cu 1 5.395983 5.395554 0.208463 0.000429
71 O 2 3.240277 3.240218 -0.480496 0.000059
72 O 2 3.229460 3.229641 -0.459101 -0.000181
73 Cu 1 5.300195 5.294889 0.404916 0.005306
74 Cu 1 5.404046 5.402949 0.193005 0.001096
75 Cu 1 5.395273 5.394340 0.210387 0.000934
76 Cu 1 5.406911 5.405746 0.187343 0.001164
77 O 2 3.229531 3.229975 -0.459506 -0.000443
78 Cu 1 5.388750 5.387959 0.223291 0.000790
79 O 2 3.239757 3.239720 -0.479477 0.000037
80 O 2 3.228039 3.228147 -0.456186 -0.000108
81 Cu 1 5.391403 5.388669 0.219928 0.002734
82 Cu 1 5.390554 5.388691 0.220754 0.001863
83 Cu 1 5.423095 5.421935 0.154970 0.001160
84 O 2 3.238861 3.236044 -0.474905 0.002817
85 Cu 1 5.397916 5.396386 0.205698 0.001530
86 O 2 3.259880 3.260071 -0.519950 -0.000191
87 O 2 3.228286 3.228588 -0.456874 -0.000301
88 Cu 1 5.391646 5.389621 0.218733 0.002026
89 Cu 1 5.423732 5.422765 0.153503 0.000966
90 Cu 1 5.390103 5.388495 0.221402 0.001608
91 O 2 3.238692 3.236108 -0.474799 0.002584
92 Cu 1 5.324229 5.314838 0.360933 0.009391
93 Cu 1 5.370969 5.368698 0.260333 0.002272
94 Cu 1 5.368268 5.366914 0.264818 0.001354
95 Cu 1 5.375148 5.373725 0.251127 0.001423
96 O 2 3.219581 3.219658 -0.439238 -0.000077
97 Cu 1 5.413816 5.413072 0.173112 0.000744
98 Cu 1 5.418602 5.417516 0.163882 0.001086
99 Cu 1 5.420012 5.418950 0.161038 0.001062
100 O 2 3.241105 3.238370 -0.479475 0.002734
101 Cu 1 5.300377 5.296863 0.402760 0.003514
102 Cu 1 5.395463 5.394998 0.209539 0.000465
103 Cu 1 5.396352 5.395168 0.208480 0.001184
104 Cu 1 5.393729 5.393213 0.213058 0.000515
105 O 2 3.232183 3.232562 -0.464745 -0.000380
106 Cu 1 5.400281 5.399534 0.200185 0.000746
107 O 2 3.261859 3.261855 -0.523714 0.000005
108 O 2 3.246441 3.246880 -0.493321 -0.000439
109 Cu 1 5.300667 5.297315 0.402018 0.003352
110 Cu 1 5.399878 5.399164 0.200958 0.000714
111 Cu 1 5.394227 5.393713 0.212059 0.000514
112 Cu 1 5.404660 5.403656 0.191684 0.001004
113 O 2 3.230456 3.230776 -0.461232 -0.000320
114 Cu 1 5.393937 5.393393 0.212670 0.000545
115 O 2 3.239828 3.239807 -0.479634 0.000021
116 O 2 3.230558 3.230703 -0.461261 -0.000146
117 Cu 1 5.390778 5.389401 0.219821 0.001376
118 Cu 1 5.391667 5.390273 0.218061 0.001394
119 Cu 1 5.421171 5.420200 0.158630 0.000971
120 O 2 3.238986 3.236729 -0.475715 0.002257
121 Cu 1 5.403416 5.402732 0.193852 0.000684
122 O 2 3.262166 3.262239 -0.524405 -0.000073
123 O 2 3.228138 3.228301 -0.456439 -0.000163
124 Cu 1 5.410925 5.410383 0.178692 0.000542
125 Cu 1 5.410523 5.409934 0.179542 0.000589
126 Cu 1 5.410983 5.410105 0.178912 0.000878
127 O 2 3.244041 3.241230 -0.485272 0.002811
128 Cu 1 5.311086 5.306854 0.382061 0.004232
129 Cu 1 5.372021 5.371205 0.256774 0.000816
130 Cu 1 5.370139 5.369303 0.260558 0.000837
131 Cu 1 5.386486 5.385380 0.228134 0.001106
132 O 2 3.223027 3.223789 -0.446816 -0.000762
133 O 2 3.249315 3.249682 -0.498997 -0.000367
134 Cu 1 5.389996 5.388835 0.221168 0.001161
135 Cu 1 5.422271 5.421149 0.156580 0.001122
136 Cu 1 5.389698 5.388227 0.222074 0.001471
137 O 2 3.239332 3.236631 -0.475963 0.002701
138 Cu 1 5.309691 5.305828 0.384481 0.003863
139 Cu 1 5.370388 5.369382 0.260230 0.001006
140 Cu 1 5.382402 5.381514 0.236083 0.000888
141 Cu 1 5.372420 5.371582 0.255998 0.000838
142 O 2 3.224580 3.225066 -0.449647 -0.000486
143 Cu 1 5.395094 5.394966 0.209940 0.000128
144 O 2 3.235498 3.235424 -0.470922 0.000075
145 Cu 1 5.321898 5.313658 0.364444 0.008240
146 Cu 1 5.381857 5.380766 0.237377 0.001091
147 Cu 1 5.371436 5.369367 0.259197 0.002069
148 Cu 1 5.375319 5.373662 0.251020 0.001657
149 O 2 3.231171 3.231333 -0.462504 -0.000161
150 Cu 1 5.395080 5.394788 0.210132 0.000293
151 O 2 3.259545 3.259366 -0.518911 0.000179
152 O 2 3.253602 3.253503 -0.507105 0.000099
153 Cu 1 5.397175 5.394881 0.207944 0.002295
154 Cu 1 5.385679 5.381397 0.232924 0.004282
155 Cu 1 5.398251 5.396201 0.205548 0.002050
156 O 2 3.236972 3.233834 -0.470806 0.003138
157 Cu 1 5.392718 5.392059 0.215223 0.000658
158 O 2 3.260319 3.260337 -0.520656 -0.000018
159 O 2 3.229651 3.229856 -0.459507 -0.000205
160 Cu 1 5.423498 5.422518 0.153984 0.000979
161 Cu 1 5.389157 5.387937 0.222906 0.001220
162 Cu 1 5.389774 5.388669 0.221557 0.001105
163 O 2 3.239161 3.236841 -0.476002 0.002320
164 Cu 1 5.324015 5.317292 0.358693 0.006723
165 Cu 1 5.366020 5.364757 0.269223 0.001263
166 Cu 1 5.365589 5.363954 0.270457 0.001635
167 Cu 1 5.374674 5.373307 0.252019 0.001367
168 O 2 3.220129 3.220847 -0.440976 -0.000718
169 O 2 3.253913 3.254234 -0.508147 -0.000320
170 Cu 1 5.423065 5.421777 0.155159 0.001288
171 Cu 1 5.390053 5.388889 0.221058 0.001164
172 Cu 1 5.390029 5.388258 0.221714 0.001771
173 O 2 3.239306 3.236364 -0.475670 0.002943
174 Cu 1 5.310091 5.306637 0.383271 0.003454
175 Cu 1 5.384600 5.384213 0.231187 0.000387
176 Cu 1 5.371529 5.370750 0.257721 0.000780
177 Cu 1 5.370449 5.369528 0.260022 0.000921
178 O 2 3.222151 3.222615 -0.444766 -0.000464
179 Cu 1 5.402293 5.401863 0.195844 0.000431
180 O 2 3.236750 3.236837 -0.473587 -0.000086
181 Cu 1 5.400170 5.397655 0.202175 0.002515
182 Cu 1 5.399776 5.396444 0.203779 0.003332
183 Cu 1 5.385552 5.380332 0.234116 0.005221
184 O 2 3.236735 3.232501 -0.469236 0.004233
185 Cu 1 5.323962 5.315950 0.360088 0.008012
186 Cu 1 5.365913 5.364360 0.269728 0.001553
187 Cu 1 5.373327 5.371930 0.254743 0.001396
188 Cu 1 5.364812 5.362146 0.273042 0.002666
189 O 2 3.220060 3.220701 -0.440761 -0.000641
190 Cu 1 5.396557 5.394157 0.209287 0.002400
191 O 2 3.236623 3.236791 -0.473414 -0.000168
192 O 2 3.237097 3.236987 -0.474084 0.000111
193 Cu 1 5.367779 5.366509 0.265712 0.001270
194 Cu 1 5.345248 5.343793 0.310959 0.001455
195 Cu 1 5.398651 5.397690 0.203658 0.000961
196 O 2 3.229757 3.228102 -0.457860 0.001655
197 Cu 1 5.398408 5.397826 0.203766 0.000582
198 Cu 1 5.395708 5.395643 0.208649 0.000064
199 Cu 1 5.392430 5.392353 0.215217 0.000076
200 Cu 1 5.369148 5.368944 0.261907 0.000204
201 O 2 3.247808 3.247399 -0.495207 0.000409
202 Cu 1 5.330044 5.329498 0.340459 0.000546
203 O 2 3.232625 3.238980 -0.471605 -0.006355
204 O 2 3.175075 3.315372 -0.490448 -0.140297
205 Cu 1 5.399979 5.399635 0.200386 0.000343
206 Cu 1 5.412153 5.412162 0.175685 -0.000009
207 Cu 1 5.372185 5.371693 0.256122 0.000492
208 Cu 1 5.404187 5.404074 0.191739 0.000113
209 O 2 3.232414 3.232204 -0.464618 0.000210
210 Cu 1 5.346315 5.346011 0.307674 0.000304
211 O 2 3.235267 3.235001 -0.470268 0.000265
212 O 2 3.249806 3.244778 -0.494584 0.005028
213 Cu 1 5.359023 5.358712 0.282265 0.000311
214 Cu 1 5.397283 5.397418 0.205299 -0.000136
215 Cu 1 5.388649 5.388380 0.222971 0.000268
216 O 2 3.226051 3.224841 -0.450892 0.001210
217 Cu 1 5.305304 5.305647 0.389049 -0.000344
218 O 2 3.229960 3.240052 -0.470012 -0.010093
219 O 2 3.245452 3.243263 -0.488715 0.002189
220 Cu 1 5.357281 5.357181 0.285538 0.000100
221 Cu 1 5.392515 5.392580 0.214906 -0.000065
222 Cu 1 5.397649 5.397246 0.205105 0.000403
223 O 2 3.224350 3.223972 -0.448322 0.000378
224 Cu 1 5.382625 5.383306 0.234069 -0.000681
225 Cu 1 5.376713 5.380792 0.242496 -0.004079
226 Cu 1 5.398932 5.399290 0.201778 -0.000357
227 Cu 1 5.367496 5.367554 0.264950 -0.000058
228 O 2 3.250523 3.253127 -0.503649 -0.002604
229 O 2 3.216940 3.288402 -0.505342 -0.071462
230 Cu 1 5.387319 5.386571 0.226110 0.000748
231 Cu 1 5.343373 5.342835 0.313792 0.000538
232 Cu 1 5.367518 5.367497 0.264985 0.000020
233 O 2 3.220530 3.217988 -0.438518 0.002543
234 Cu 1 5.400753 5.401623 0.197625 -0.000870
235 Cu 1 5.374304 5.381562 0.244133 -0.007258
236 Cu 1 5.365915 5.365829 0.268256 0.000087
237 Cu 1 5.384350 5.384391 0.231259 -0.000041
238 O 2 3.250001 3.251249 -0.501250 -0.001248
239 Cu 1 5.355278 5.355191 0.289531 0.000087
240 O 2 3.244561 3.247228 -0.491790 -0.002667
241 Cu 1 5.394737 5.394022 0.211241 0.000714
242 Cu 1 5.364612 5.364324 0.271064 0.000288
243 Cu 1 5.394337 5.394078 0.211585 0.000259
244 Cu 1 5.391670 5.391441 0.216890 0.000229
245 O 2 3.239351 3.239162 -0.478514 0.000189
246 Cu 1 5.370082 5.369653 0.260265 0.000430
247 O 2 3.234525 3.234132 -0.468656 0.000393
248 O 2 3.243071 3.242060 -0.485131 0.001010
249 Cu 1 5.373434 5.372771 0.253795 0.000662
250 Cu 1 5.384259 5.383442 0.232299 0.000816
251 Cu 1 5.346803 5.346356 0.306841 0.000446
252 O 2 3.221835 3.220701 -0.442537 0.001134
253 Cu 1 5.342554 5.342253 0.315193 0.000301
254 O 2 3.230590 3.230094 -0.460684 0.000496
255 O 2 3.242045 3.240631 -0.482676 0.001414
256 Cu 1 5.362213 5.362050 0.275736 0.000163
257 Cu 1 5.350221 5.349939 0.299840 0.000282
258 Cu 1 5.368953 5.368386 0.262661 0.000568
259 O 2 3.218083 3.217593 -0.435677 0.000490
260 Cu 1 5.391790 5.391668 0.216542 0.000123
261 Cu 1 5.395229 5.394994 0.209777 0.000234
262 Cu 1 5.384092 5.383829 0.232078 0.000263
263 Cu 1 5.392774 5.392684 0.214542 0.000090
264 O 2 3.242934 3.242657 -0.485591 0.000277
265 O 2 3.236798 3.234948 -0.471746 0.001850
266 Cu 1 5.406184 5.406213 0.187602 -0.000029
267 Cu 1 5.342042 5.341279 0.316680 0.000763
268 Cu 1 5.363456 5.362728 0.273815 0.000728
269 O 2 3.222205 3.221849 -0.444054 0.000356
270 Cu 1 5.390059 5.389911 0.220029 0.000148
271 Cu 1 5.372281 5.372195 0.255525 0.000086
272 Cu 1 5.356324 5.356067 0.287609 0.000257
273 Cu 1 5.375370 5.375267 0.249363 0.000102
274 O 2 3.240604 3.240505 -0.481109 0.000099
275 Cu 1 5.361141 5.361065 0.277794 0.000076
276 O 2 3.227219 3.227139 -0.454358 0.000080
277 Cu 1 5.394332 5.393585 0.212083 0.000747
278 Cu 1 5.354271 5.353585 0.292144 0.000687
279 Cu 1 5.386200 5.385469 0.228331 0.000731
280 O 2 3.226047 3.224890 -0.450937 0.001157
281 Cu 1 5.397487 5.397227 0.205286 0.000260
282 Cu 1 5.357356 5.356914 0.285730 0.000442
283 Cu 1 5.390446 5.390433 0.219121 0.000013
284 Cu 1 5.409492 5.409217 0.181290 0.000275
285 O 2 3.233901 3.233448 -0.467349 0.000452
286 Cu 1 5.360511 5.360331 0.279158 0.000180
287 O 2 3.223285 3.223024 -0.446309 0.000262
288 O 2 3.247219 3.246923 -0.494142 0.000296
289 Cu 1 5.351920 5.351566 0.296514 0.000354
290 O 2 3.237090 3.236943 -0.474032 0.000147
291 O 2 3.239604 3.235884 -0.475487 0.003720
292 Cu 1 5.372581 5.372557 0.254862 0.000023
293 Cu 1 5.348339 5.348091 0.303570 0.000247
294 Cu 1 5.396240 5.395797 0.207964 0.000443
295 O 2 3.223363 3.222875 -0.446238 0.000488
296 Cu 1 5.402578 5.402143 0.195279 0.000435
297 Cu 1 5.384970 5.384843 0.230187 0.000127
298 Cu 1 5.374465 5.374183 0.251353 0.000282
299 Cu 1 5.377288 5.377091 0.245621 0.000197
300 O 2 3.252940 3.252643 -0.505583 0.000297
301 O 2 3.240335 3.238712 -0.479046 0.001623
302 Cu 1 5.370985 5.370217 0.258798 0.000768
303 Cu 1 5.338422 5.338105 0.323472 0.000317
304 Cu 1 5.357752 5.357554 0.284694 0.000198
305 O 2 3.222971 3.222532 -0.445503 0.000439
306 Cu 1 5.394434 5.394189 0.211377 0.000245
307 Cu 1 5.396144 5.396021 0.207835 0.000124
308 Cu 1 5.373167 5.372968 0.253866 0.000199
309 Cu 1 5.367573 5.367264 0.265163 0.000309
310 O 2 3.240921 3.240858 -0.481779 0.000063
311 Cu 1 5.354063 5.353927 0.292011 0.000136
312 O 2 3.230122 3.230136 -0.460258 -0.000014
313 Cu 1 5.383018 5.382696 0.234286 0.000322
314 Cu 1 5.342845 5.342256 0.314899 0.000588
315 Cu 1 5.375743 5.375414 0.248843 0.000330
316 O 2 3.219402 3.218256 -0.437658 0.001146
317 Cu 1 5.398055 5.397644 0.204301 0.000411
318 Cu 1 5.368142 5.367851 0.264007 0.000291
319 Cu 1 5.387207 5.386898 0.225895 0.000309
320 Cu 1 5.380082 5.379810 0.240108 0.000271
321 O 2 3.240639 3.240562 -0.481201 0.000077
322 Cu 1 5.377872 5.377565 0.244562 0.000307
323 O 2 3.228414 3.228254 -0.456668 0.000160
324 O 2 3.243330 3.242179 -0.485509 0.001151
325 Cu 1 5.387996 5.387530 0.224474 0.000466
326 Cu 1 5.377177 5.376864 0.245959 0.000313
327 Cu 1 5.385223 5.384885 0.229893 0.000338
328 Cu 1 5.377673 5.377434 0.244893 0.000239
329 O 2 3.248282 3.248263 -0.496546 0.000019
330 Cu 1 5.330018 5.329465 0.340516 0.000553
331 O 2 3.227955 3.227900 -0.455855 0.000054
332 O 2 3.241743 3.241113 -0.482857 0.000630
333 Cu 1 5.377640 5.378248 0.244111 -0.000608
334 Cu 1 5.401208 5.400834 0.197958 0.000375
335 Cu 1 5.391825 5.391020 0.217155 0.000805
336 O 2 3.229219 3.227905 -0.457124 0.001313
337 O 2 3.253881 3.250145 -0.504026 0.003736
338 Cu 1 5.381197 5.380587 0.238216 0.000610
339 Cu 1 5.384456 5.383750 0.231794 0.000706
340 Cu 1 5.386888 5.387122 0.225990 -0.000235
341 O 2 3.227903 3.225676 -0.453579 0.002227
342 Cu 1 5.386699 5.387588 0.225714 -0.000889
343 Cu 1 5.364011 5.364066 0.271923 -0.000055
344 Cu 1 5.376167 5.383701 0.240131 -0.007534
345 Cu 1 5.389367 5.388943 0.221690 0.000424
346 O 2 3.248544 3.249750 -0.498294 -0.001205
347 Cu 1 5.348148 5.347857 0.303996 0.000291
348 O 2 3.247370 3.248336 -0.495706 -0.000966
349 Cu 1 5.388009 5.387671 0.224320 0.000339
350 Cu 1 5.385673 5.385581 0.228746 0.000093
351 Cu 1 5.399121 5.398470 0.202408 0.000651
352 O 2 3.225739 3.224733 -0.450472 0.001005
353 Cu 1 5.393112 5.392930 0.213958 0.000182
354 Cu 1 5.381576 5.381386 0.237037 0.000190
355 Cu 1 5.387705 5.387491 0.224804 0.000215
356 Cu 1 5.385816 5.385703 0.228481 0.000113
357 O 2 3.245319 3.245302 -0.490620 0.000017
358 Cu 1 5.360821 5.360837 0.278342 -0.000017
359 O 2 3.241797 3.241261 -0.483058 0.000536
360 O 2 3.246402 3.246226 -0.492628 0.000176
361 Cu 1 5.380987 5.381377 0.237636 -0.000390
362 Cu 1 5.361508 5.361318 0.277174 0.000190
363 Cu 1 5.384256 5.384066 0.231678 0.000191
364 Cu 1 5.379189 5.382037 0.238773 -0.002848
365 O 2 3.245640 3.245619 -0.491259 0.000022
366 Cu 1 5.356470 5.356271 0.287259 0.000200
367 O 2 3.227301 3.227155 -0.454455 0.000146
368 O 2 3.246661 3.246288 -0.492949 0.000373
369 Cu 1 5.393510 5.392721 0.213769 0.000790
370 Cu 1 5.366829 5.381571 0.251600 -0.014743
371 Cu 1 5.389237 5.388963 0.221801 0.000274
372 O 2 3.214822 3.230059 -0.444881 -0.015237
373 Cu 1 5.354656 5.354464 0.290880 0.000192
374 O 2 3.232341 3.230887 -0.463228 0.001453
375 O 2 3.237828 3.237079 -0.474908 0.000749
376 Cu 1 5.391802 5.391512 0.216687 0.000290
377 Cu 1 5.388542 5.390401 0.221057 -0.001860
378 Cu 1 5.379960 5.382244 0.237796 -0.002284
379 O 2 3.215862 3.233428 -0.449290 -0.017567
380 Cu 1 5.386980 5.389737 0.223282 -0.002757
381 Cu 1 5.373455 5.374625 0.251920 -0.001169
382 Cu 1 5.362180 5.368820 0.269000 -0.006640
383 Cu 1 5.363113 5.377234 0.259653 -0.014120
384 O 2 3.246509 3.262048 -0.508557 -0.015538
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.748 2.748 -0.000 0.503
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.756 2.756 -0.000 0.488
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.430
16 Cu 1 11.000 5.715 5.714 0.001 -0.430
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.697 0.000 -0.395
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.700 5.699 0.000 -0.399
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.696 0.000 0.607
37 Cu 1 11.000 5.501 5.489 0.011 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.690 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.304
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.699 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.691 2.690 0.000 0.619
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.004 0.541
49 O 2 6.000 2.749 2.749 0.000 0.502
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.374
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.693 5.692 0.001 -0.384
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.374
67 Cu 1 11.000 5.689 5.688 0.000 -0.377
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.688 5.687 0.000 -0.375
71 O 2 6.000 2.621 2.621 0.000 0.758
72 O 2 6.000 2.627 2.627 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.684 0.001 -0.368
75 Cu 1 11.000 5.689 5.689 0.000 -0.378
76 Cu 1 11.000 5.704 5.703 0.001 -0.407
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.686 5.686 0.001 -0.372
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.627 2.627 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.627 2.626 0.000 0.747
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.615 5.614 0.001 -0.229
94 Cu 1 11.000 5.643 5.643 0.001 -0.286
95 Cu 1 11.000 5.643 5.643 0.001 -0.286
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.687 5.687 0.000 -0.374
103 Cu 1 11.000 5.704 5.703 0.000 -0.407
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.700 5.699 0.001 -0.399
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.696 2.696 -0.000 0.609
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.687 5.686 0.001 -0.373
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.672 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.428
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.293
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.691 2.691 0.000 0.618
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.688 0.001 -0.377
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.706 5.706 0.001 -0.412
144 O 2 6.000 2.619 2.619 0.000 0.762
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.374
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.416
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.694 2.694 0.000 0.612
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.343
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.703 5.702 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.627 2.627 0.000 0.747
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.005 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.286
166 Cu 1 11.000 5.616 5.614 0.001 -0.230
167 Cu 1 11.000 5.643 5.642 0.001 -0.285
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.694 2.694 0.000 0.613
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.502 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.705 5.706 -0.002 -0.411
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.011
186 Cu 1 11.000 5.644 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.705 5.707 -0.002 -0.412
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.656 5.655 0.001 -0.311
194 Cu 1 11.000 5.631 5.630 0.001 -0.261
195 Cu 1 11.000 5.667 5.667 0.001 -0.334
196 O 2 6.000 2.653 2.651 0.002 0.695
197 Cu 1 11.000 5.671 5.670 0.001 -0.341
198 Cu 1 11.000 5.683 5.682 0.001 -0.365
199 Cu 1 11.000 5.666 5.665 0.000 -0.331
200 Cu 1 11.000 5.638 5.638 0.000 -0.276
201 O 2 6.000 2.645 2.645 0.001 0.710
202 Cu 1 11.000 5.595 5.595 -0.000 -0.189
203 O 2 6.000 2.661 2.665 -0.004 0.675
204 O 2 6.000 2.669 2.784 -0.115 0.546
205 Cu 1 11.000 5.666 5.666 0.000 -0.332
206 Cu 1 11.000 5.682 5.681 0.000 -0.363
207 Cu 1 11.000 5.660 5.660 0.001 -0.320
208 Cu 1 11.000 5.686 5.685 0.000 -0.371
209 O 2 6.000 2.659 2.659 0.000 0.682
210 Cu 1 11.000 5.603 5.603 0.000 -0.205
211 O 2 6.000 2.675 2.674 0.000 0.651
212 O 2 6.000 2.730 2.726 0.004 0.544
213 Cu 1 11.000 5.655 5.656 -0.001 -0.312
214 Cu 1 11.000 5.684 5.684 0.000 -0.368
215 Cu 1 11.000 5.673 5.673 -0.000 -0.345
216 O 2 6.000 2.650 2.649 0.001 0.701
217 Cu 1 11.000 5.534 5.534 -0.001 -0.068
218 O 2 6.000 2.669 2.676 -0.008 0.655
219 O 2 6.000 2.740 2.739 0.002 0.521
220 Cu 1 11.000 5.656 5.657 -0.000 -0.313
221 Cu 1 11.000 5.674 5.673 0.000 -0.347
222 Cu 1 11.000 5.672 5.672 -0.000 -0.343
223 O 2 6.000 2.648 2.648 0.000 0.705
224 Cu 1 11.000 5.663 5.664 -0.000 -0.327
225 Cu 1 11.000 5.686 5.694 -0.008 -0.380
226 Cu 1 11.000 5.705 5.706 -0.000 -0.411
227 Cu 1 11.000 5.662 5.662 -0.000 -0.323
228 O 2 6.000 2.663 2.665 -0.002 0.671
229 O 2 6.000 2.678 2.735 -0.057 0.587
230 Cu 1 11.000 5.669 5.669 -0.000 -0.338
231 Cu 1 11.000 5.646 5.646 -0.000 -0.291
232 Cu 1 11.000 5.652 5.651 0.001 -0.303
233 O 2 6.000 2.647 2.645 0.002 0.707
234 Cu 1 11.000 5.680 5.679 0.000 -0.359
235 Cu 1 11.000 5.677 5.693 -0.016 -0.371
236 Cu 1 11.000 5.660 5.660 -0.000 -0.320
237 Cu 1 11.000 5.687 5.687 0.000 -0.375
238 O 2 6.000 2.667 2.668 -0.001 0.665
239 Cu 1 11.000 5.637 5.636 0.000 -0.273
240 O 2 6.000 2.667 2.668 -0.001 0.665
241 Cu 1 11.000 5.672 5.672 0.000 -0.344
242 Cu 1 11.000 5.630 5.629 0.000 -0.259
243 Cu 1 11.000 5.679 5.678 0.001 -0.358
244 Cu 1 11.000 5.671 5.671 0.000 -0.342
245 O 2 6.000 2.635 2.634 0.000 0.731
246 Cu 1 11.000 5.640 5.639 0.000 -0.279
247 O 2 6.000 2.634 2.634 0.001 0.732
248 O 2 6.000 2.727 2.726 0.001 0.546
249 Cu 1 11.000 5.662 5.661 0.001 -0.323
250 Cu 1 11.000 5.670 5.669 0.001 -0.339
251 Cu 1 11.000 5.642 5.641 0.000 -0.283
252 O 2 6.000 2.648 2.647 0.001 0.705
253 Cu 1 11.000 5.626 5.626 0.000 -0.253
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.726 2.725 0.001 0.549
256 Cu 1 11.000 5.659 5.659 0.000 -0.317
257 Cu 1 11.000 5.654 5.654 0.000 -0.307
258 Cu 1 11.000 5.646 5.646 0.000 -0.292
259 O 2 6.000 2.647 2.646 0.000 0.707
260 Cu 1 11.000 5.670 5.669 0.000 -0.339
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.719 5.718 0.000 -0.437
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.680 2.680 0.000 0.639
265 O 2 6.000 2.734 2.733 0.002 0.533
266 Cu 1 11.000 5.681 5.681 0.000 -0.362
267 Cu 1 11.000 5.634 5.634 0.001 -0.268
268 Cu 1 11.000 5.643 5.643 0.000 -0.286
269 O 2 6.000 2.653 2.653 0.000 0.694
270 Cu 1 11.000 5.664 5.664 0.000 -0.328
271 Cu 1 11.000 5.660 5.659 0.000 -0.319
272 Cu 1 11.000 5.639 5.639 0.000 -0.278
273 Cu 1 11.000 5.650 5.650 0.000 -0.300
274 O 2 6.000 2.672 2.671 0.000 0.657
275 Cu 1 11.000 5.675 5.675 0.000 -0.350
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.673 5.673 0.001 -0.346
278 Cu 1 11.000 5.637 5.637 0.000 -0.274
279 Cu 1 11.000 5.668 5.668 0.001 -0.336
280 O 2 6.000 2.648 2.647 0.001 0.705
281 Cu 1 11.000 5.657 5.656 0.000 -0.313
282 Cu 1 11.000 5.666 5.665 0.000 -0.331
283 Cu 1 11.000 5.668 5.668 0.000 -0.336
284 Cu 1 11.000 5.701 5.700 0.001 -0.401
285 O 2 6.000 2.667 2.666 0.000 0.667
286 Cu 1 11.000 5.682 5.682 0.000 -0.364
287 O 2 6.000 2.686 2.686 0.000 0.628
288 O 2 6.000 2.721 2.720 0.000 0.559
289 Cu 1 11.000 5.619 5.619 0.000 -0.239
290 O 2 6.000 2.664 2.663 0.000 0.673
291 O 2 6.000 2.743 2.740 0.003 0.516
292 Cu 1 11.000 5.647 5.647 0.000 -0.295
293 Cu 1 11.000 5.650 5.649 0.000 -0.299
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.649 2.648 0.001 0.703
296 Cu 1 11.000 5.668 5.667 0.000 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.357
298 Cu 1 11.000 5.678 5.677 0.001 -0.355
299 Cu 1 11.000 5.660 5.660 0.000 -0.320
300 O 2 6.000 2.677 2.676 0.000 0.647
301 O 2 6.000 2.718 2.717 0.001 0.565
302 Cu 1 11.000 5.644 5.644 0.001 -0.288
303 Cu 1 11.000 5.643 5.643 0.000 -0.287
304 Cu 1 11.000 5.648 5.648 0.000 -0.296
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.653 5.653 0.000 -0.306
307 Cu 1 11.000 5.663 5.663 0.000 -0.326
308 Cu 1 11.000 5.648 5.648 0.000 -0.296
309 Cu 1 11.000 5.665 5.665 0.000 -0.330
310 O 2 6.000 2.672 2.672 0.000 0.655
311 Cu 1 11.000 5.612 5.612 0.000 -0.224
312 O 2 6.000 2.634 2.634 0.000 0.731
313 Cu 1 11.000 5.665 5.664 0.001 -0.329
314 Cu 1 11.000 5.652 5.651 0.000 -0.303
315 Cu 1 11.000 5.663 5.663 0.001 -0.326
316 O 2 6.000 2.646 2.645 0.001 0.709
317 Cu 1 11.000 5.656 5.656 0.000 -0.312
318 Cu 1 11.000 5.676 5.676 0.000 -0.352
319 Cu 1 11.000 5.650 5.650 0.000 -0.300
320 Cu 1 11.000 5.649 5.648 0.000 -0.297
321 O 2 6.000 2.675 2.675 0.000 0.651
322 Cu 1 11.000 5.640 5.639 0.000 -0.279
323 O 2 6.000 2.638 2.638 0.000 0.724
324 O 2 6.000 2.731 2.730 0.001 0.538
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.662 5.661 0.001 -0.323
327 Cu 1 11.000 5.656 5.656 0.000 -0.312
328 Cu 1 11.000 5.663 5.662 0.001 -0.325
329 O 2 6.000 2.659 2.659 0.000 0.683
330 Cu 1 11.000 5.590 5.590 0.000 -0.180
331 O 2 6.000 2.647 2.646 0.000 0.707
332 O 2 6.000 2.725 2.724 0.001 0.551
333 Cu 1 11.000 5.695 5.695 -0.000 -0.390
334 Cu 1 11.000 5.681 5.682 -0.000 -0.363
335 Cu 1 11.000 5.684 5.684 -0.000 -0.368
336 O 2 6.000 2.657 2.656 0.001 0.687
337 O 2 6.000 2.731 2.728 0.003 0.541
338 Cu 1 11.000 5.674 5.674 0.000 -0.348
339 Cu 1 11.000 5.673 5.674 -0.001 -0.347
340 Cu 1 11.000 5.691 5.691 -0.000 -0.383
341 O 2 6.000 2.642 2.640 0.002 0.718
342 Cu 1 11.000 5.670 5.671 -0.000 -0.341
343 Cu 1 11.000 5.663 5.663 -0.000 -0.326
344 Cu 1 11.000 5.682 5.699 -0.016 -0.381
345 Cu 1 11.000 5.707 5.706 0.001 -0.413
346 O 2 6.000 2.662 2.663 -0.001 0.675
347 Cu 1 11.000 5.634 5.634 0.000 -0.267
348 O 2 6.000 2.667 2.667 -0.000 0.666
349 Cu 1 11.000 5.672 5.672 -0.000 -0.345
350 Cu 1 11.000 5.665 5.665 0.000 -0.329
351 Cu 1 11.000 5.679 5.679 -0.001 -0.358
352 O 2 6.000 2.645 2.644 0.001 0.711
353 Cu 1 11.000 5.660 5.660 0.000 -0.321
354 Cu 1 11.000 5.675 5.674 0.000 -0.349
355 Cu 1 11.000 5.695 5.694 0.001 -0.389
356 Cu 1 11.000 5.698 5.697 0.000 -0.395
357 O 2 6.000 2.667 2.667 0.000 0.665
358 Cu 1 11.000 5.647 5.647 0.000 -0.293
359 O 2 6.000 2.672 2.672 0.000 0.656
360 O 2 6.000 2.717 2.717 0.000 0.567
361 Cu 1 11.000 5.668 5.668 0.000 -0.337
362 Cu 1 11.000 5.665 5.665 0.000 -0.330
363 Cu 1 11.000 5.691 5.690 0.001 -0.381
364 Cu 1 11.000 5.670 5.676 -0.006 -0.346
365 O 2 6.000 2.663 2.663 0.000 0.673
366 Cu 1 11.000 5.604 5.604 0.000 -0.208
367 O 2 6.000 2.644 2.643 0.000 0.713
368 O 2 6.000 2.725 2.724 0.000 0.551
369 Cu 1 11.000 5.677 5.677 0.000 -0.355
370 Cu 1 11.000 5.705 5.725 -0.020 -0.431
371 Cu 1 11.000 5.679 5.680 -0.001 -0.359
372 O 2 6.000 2.644 2.655 -0.010 0.701
373 Cu 1 11.000 5.666 5.666 0.000 -0.331
374 O 2 6.000 2.678 2.676 0.001 0.646
375 O 2 6.000 2.734 2.733 0.001 0.533
376 Cu 1 11.000 5.685 5.685 -0.000 -0.370
377 Cu 1 11.000 5.681 5.685 -0.003 -0.366
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.636 2.647 -0.011 0.717
380 Cu 1 11.000 5.666 5.668 -0.002 -0.334
381 Cu 1 11.000 5.689 5.690 -0.002 -0.379
382 Cu 1 11.000 5.680 5.692 -0.012 -0.371
383 Cu 1 11.000 5.674 5.699 -0.024 -0.373
384 O 2 6.000 2.662 2.673 -0.011 0.664
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.338918638626637
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -14338.3389186386
Real energy change = 0.0168886594
Predicted change in energy = -0.0036699478
Scaling factor = 0.0939775871
Step size = 0.3779452266
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 189.082
Convergence check :
Max. step size = 0.3779452266
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0178107348
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0128233382
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012996589
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 51.9 0.00017599 -14338.1600390517 -1.43E+04
2 OT DIIS 0.15E+00 13.2 0.00010958 -14338.2607124907 -1.01E-01
3 OT DIIS 0.15E+00 13.5 0.00005548 -14338.3250670881 -6.44E-02
4 OT DIIS 0.15E+00 13.5 0.00001925 -14338.3466497586 -2.16E-02
5 OT DIIS 0.15E+00 13.6 0.00001234 -14338.3495578941 -2.91E-03
6 OT DIIS 0.15E+00 13.5 0.00000835 -14338.3519586661 -2.40E-03
7 OT DIIS 0.15E+00 13.6 0.00000398 -14338.3546651383 -2.71E-03
8 OT DIIS 0.15E+00 13.5 0.00000293 -14338.3552101898 -5.45E-04
9 OT DIIS 0.15E+00 13.5 0.00000209 -14338.3553992486 -1.89E-04
10 OT DIIS 0.15E+00 13.7 0.00000130 -14338.3554537093 -5.45E-05
11 OT DIIS 0.15E+00 13.7 0.00000100 -14338.3554620526 -8.34E-06
12 OT DIIS 0.15E+00 13.6 0.00000075 -14338.3555066132 -4.46E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -3583.9994982925 0.0005017075
Core density on regular grids: 3583.9999684876 -0.0000315124
Total charge density on r-space grids: 0.0004701951
Total charge density g-space grids: 0.0004701951
Overlap energy of the core charge distribution: 0.00002158147619
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41349404916127
Hartree energy: 2744.84726896187658
Exchange-correlation energy: -2443.36955129293074
Dispersion energy: -2.74304027677640
DFT+U energy: 19.96074984882423
Total energy: -14338.35550661315210
Integrated absolute spin density : 0.8656258290
Ideal and single determinant S**2 : 0.000000 0.291162
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410852 5.408785 0.180362 0.002067
2 O 2 3.279981 3.280853 -0.560834 -0.000873
3 O 2 3.258721 3.259619 -0.518341 -0.000898
4 Cu 1 5.418478 5.417414 0.164107 0.001064
5 Cu 1 5.420450 5.419214 0.160335 0.001236
6 Cu 1 5.413834 5.413180 0.172986 0.000653
7 O 2 3.241299 3.238406 -0.479705 0.002893
8 Cu 1 5.321305 5.311035 0.367660 0.010270
9 Cu 1 5.376889 5.374938 0.248173 0.001951
10 Cu 1 5.383174 5.380900 0.235926 0.002274
11 Cu 1 5.393139 5.391883 0.214977 0.001256
12 O 2 3.227653 3.227802 -0.455455 -0.000149
13 O 2 3.263577 3.264172 -0.527749 -0.000596
14 Cu 1 5.418504 5.417919 0.163577 0.000585
15 Cu 1 5.415618 5.415129 0.169253 0.000488
16 Cu 1 5.414868 5.414197 0.170935 0.000671
17 O 2 3.241470 3.239755 -0.481225 0.001716
18 Cu 1 5.301626 5.299238 0.399136 0.002388
19 Cu 1 5.399389 5.398759 0.201852 0.000631
20 Cu 1 5.391504 5.391130 0.217366 0.000374
21 Cu 1 5.393755 5.393319 0.212926 0.000436
22 O 2 3.232717 3.232939 -0.465655 -0.000222
23 Cu 1 5.401222 5.400571 0.198207 0.000651
24 O 2 3.260283 3.260334 -0.520617 -0.000052
25 Cu 1 5.418814 5.417093 0.164092 0.001721
26 Cu 1 5.416010 5.414985 0.169005 0.001025
27 Cu 1 5.420420 5.418266 0.161313 0.002154
28 O 2 3.241282 3.237347 -0.478629 0.003935
29 Cu 1 5.302021 5.298198 0.399780 0.003823
30 Cu 1 5.406586 5.405529 0.187885 0.001056
31 Cu 1 5.387586 5.387108 0.225306 0.000478
32 Cu 1 5.395715 5.394932 0.209354 0.000783
33 O 2 3.231396 3.231754 -0.463149 -0.000358
34 Cu 1 5.398993 5.398277 0.202730 0.000716
35 O 2 3.261811 3.261700 -0.523511 0.000112
36 O 2 3.252301 3.252558 -0.504859 -0.000257
37 Cu 1 5.323528 5.307400 0.369072 0.016129
38 Cu 1 5.393763 5.390783 0.215454 0.002980
39 Cu 1 5.391596 5.389312 0.219092 0.002284
40 Cu 1 5.388338 5.384842 0.226820 0.003496
41 O 2 3.224374 3.225054 -0.449427 -0.000680
42 Cu 1 5.407705 5.406747 0.185548 0.000958
43 O 2 3.260820 3.260904 -0.521724 -0.000084
44 O 2 3.245652 3.245522 -0.491174 0.000130
45 Cu 1 5.386630 5.380637 0.232733 0.005993
46 Cu 1 5.401896 5.398181 0.199923 0.003715
47 Cu 1 5.398146 5.394588 0.207266 0.003558
48 O 2 3.236273 3.232255 -0.468528 0.004018
49 O 2 3.256620 3.257092 -0.513712 -0.000473
50 Cu 1 5.415290 5.414739 0.169971 0.000551
51 Cu 1 5.419244 5.418523 0.162233 0.000721
52 Cu 1 5.415518 5.414941 0.169541 0.000578
53 O 2 3.241254 3.239540 -0.480794 0.001715
54 Cu 1 5.300465 5.297255 0.402279 0.003210
55 Cu 1 5.401200 5.400546 0.198254 0.000654
56 Cu 1 5.408909 5.407999 0.183092 0.000910
57 Cu 1 5.395039 5.394402 0.210559 0.000636
58 O 2 3.230760 3.231014 -0.461774 -0.000254
59 Cu 1 5.396185 5.394940 0.208875 0.001245
60 O 2 3.260930 3.261109 -0.522039 -0.000178
61 Cu 1 5.416533 5.415779 0.167689 0.000754
62 Cu 1 5.415963 5.415291 0.168747 0.000672
63 Cu 1 5.419236 5.418279 0.162484 0.000957
64 O 2 3.241104 3.239125 -0.480228 0.001979
65 Cu 1 5.292215 5.289300 0.418485 0.002915
66 Cu 1 5.408238 5.407631 0.184131 0.000607
67 Cu 1 5.403956 5.403257 0.192787 0.000699
68 Cu 1 5.405570 5.404935 0.189495 0.000636
69 O 2 3.223230 3.223560 -0.446790 -0.000329
70 Cu 1 5.394471 5.394013 0.211517 0.000458
71 O 2 3.240191 3.240138 -0.480330 0.000053
72 O 2 3.229283 3.229470 -0.458754 -0.000187
73 Cu 1 5.300318 5.294854 0.404828 0.005464
74 Cu 1 5.403649 5.402510 0.193841 0.001138
75 Cu 1 5.395341 5.394383 0.210276 0.000959
76 Cu 1 5.405671 5.404448 0.189881 0.001222
77 O 2 3.229728 3.230189 -0.459916 -0.000461
78 Cu 1 5.388978 5.388163 0.222859 0.000815
79 O 2 3.239792 3.239758 -0.479550 0.000035
80 O 2 3.228149 3.228278 -0.456427 -0.000129
81 Cu 1 5.391453 5.388626 0.219922 0.002827
82 Cu 1 5.390366 5.388469 0.221164 0.001897
83 Cu 1 5.423102 5.421880 0.155018 0.001222
84 O 2 3.238892 3.235957 -0.474850 0.002935
85 Cu 1 5.397483 5.395850 0.206667 0.001633
86 O 2 3.259791 3.259987 -0.519778 -0.000196
87 O 2 3.228103 3.228404 -0.456507 -0.000301
88 Cu 1 5.391749 5.389612 0.218640 0.002137
89 Cu 1 5.423746 5.422704 0.153551 0.001042
90 Cu 1 5.390147 5.388454 0.221400 0.001693
91 O 2 3.238683 3.235956 -0.474639 0.002728
92 Cu 1 5.324701 5.314789 0.360510 0.009912
93 Cu 1 5.370787 5.368315 0.260898 0.002472
94 Cu 1 5.368062 5.366530 0.265408 0.001533
95 Cu 1 5.375291 5.373732 0.250976 0.001559
96 O 2 3.218981 3.219153 -0.438135 -0.000172
97 Cu 1 5.413835 5.413101 0.173064 0.000734
98 Cu 1 5.418595 5.417488 0.163917 0.001107
99 Cu 1 5.420036 5.418996 0.160968 0.001040
100 O 2 3.241118 3.238331 -0.479448 0.002787
101 Cu 1 5.300352 5.296792 0.402855 0.003560
102 Cu 1 5.395459 5.394986 0.209555 0.000473
103 Cu 1 5.396849 5.395639 0.207512 0.001211
104 Cu 1 5.393987 5.393452 0.212561 0.000536
105 O 2 3.232018 3.232405 -0.464422 -0.000387
106 Cu 1 5.400221 5.399446 0.200334 0.000775
107 O 2 3.261809 3.261810 -0.523619 -0.000001
108 O 2 3.245967 3.246411 -0.492379 -0.000444
109 Cu 1 5.300554 5.297254 0.402193 0.003300
110 Cu 1 5.400581 5.399868 0.199550 0.000713
111 Cu 1 5.394321 5.393806 0.211873 0.000515
112 Cu 1 5.405612 5.404607 0.189781 0.001005
113 O 2 3.230438 3.230765 -0.461203 -0.000327
114 Cu 1 5.393819 5.393271 0.212910 0.000548
115 O 2 3.239820 3.239798 -0.479618 0.000022
116 O 2 3.230688 3.230840 -0.461528 -0.000151
117 Cu 1 5.390673 5.389313 0.220015 0.001360
118 Cu 1 5.391639 5.390283 0.218077 0.001356
119 Cu 1 5.421139 5.420201 0.158659 0.000938
120 O 2 3.238985 3.236751 -0.475736 0.002234
121 Cu 1 5.403642 5.402939 0.193419 0.000703
122 O 2 3.262284 3.262363 -0.524647 -0.000078
123 O 2 3.227171 3.227337 -0.454507 -0.000166
124 Cu 1 5.410666 5.410078 0.179256 0.000588
125 Cu 1 5.410587 5.409964 0.179448 0.000623
126 Cu 1 5.411134 5.410223 0.178643 0.000911
127 O 2 3.244093 3.241162 -0.485255 0.002931
128 Cu 1 5.311193 5.306887 0.381920 0.004306
129 Cu 1 5.372232 5.371381 0.256387 0.000851
130 Cu 1 5.369752 5.368884 0.261364 0.000868
131 Cu 1 5.385880 5.384772 0.229347 0.001108
132 O 2 3.223527 3.224250 -0.447777 -0.000723
133 O 2 3.249929 3.250299 -0.500228 -0.000371
134 Cu 1 5.390038 5.388819 0.221143 0.001219
135 Cu 1 5.422402 5.421239 0.156359 0.001162
136 Cu 1 5.389751 5.388228 0.222021 0.001524
137 O 2 3.239326 3.236535 -0.475860 0.002791
138 Cu 1 5.309794 5.305677 0.384529 0.004117
139 Cu 1 5.370723 5.369641 0.259637 0.001082
140 Cu 1 5.382596 5.381650 0.235754 0.000945
141 Cu 1 5.372496 5.371577 0.255927 0.000919
142 O 2 3.224545 3.225044 -0.449589 -0.000499
143 Cu 1 5.394700 5.394460 0.210840 0.000240
144 O 2 3.235933 3.235870 -0.471803 0.000063
145 Cu 1 5.321814 5.313588 0.364598 0.008226
146 Cu 1 5.382045 5.380979 0.236976 0.001066
147 Cu 1 5.371289 5.369160 0.259550 0.002129
148 Cu 1 5.375003 5.373342 0.251655 0.001662
149 O 2 3.231145 3.231326 -0.462471 -0.000182
150 Cu 1 5.394848 5.394476 0.210676 0.000372
151 O 2 3.259469 3.259288 -0.518757 0.000181
152 O 2 3.253753 3.253653 -0.507407 0.000100
153 Cu 1 5.397071 5.394841 0.208088 0.002230
154 Cu 1 5.385677 5.381390 0.232933 0.004288
155 Cu 1 5.398238 5.396232 0.205530 0.002006
156 O 2 3.236979 3.233786 -0.470765 0.003192
157 Cu 1 5.392486 5.391791 0.215724 0.000695
158 O 2 3.260335 3.260346 -0.520682 -0.000011
159 O 2 3.229642 3.229836 -0.459478 -0.000195
160 Cu 1 5.423358 5.422420 0.154222 0.000938
161 Cu 1 5.389035 5.387832 0.223133 0.001203
162 Cu 1 5.389793 5.388704 0.221504 0.001089
163 O 2 3.239146 3.236843 -0.475989 0.002302
164 Cu 1 5.323839 5.317455 0.358706 0.006384
165 Cu 1 5.365897 5.364698 0.269405 0.001200
166 Cu 1 5.365421 5.363854 0.270725 0.001567
167 Cu 1 5.374379 5.373090 0.252532 0.001289
168 O 2 3.220215 3.220878 -0.441093 -0.000663
169 O 2 3.254713 3.255075 -0.509788 -0.000361
170 Cu 1 5.423260 5.421940 0.154801 0.001320
171 Cu 1 5.390042 5.388842 0.221116 0.001200
172 Cu 1 5.390032 5.388196 0.221772 0.001836
173 O 2 3.239305 3.236269 -0.475574 0.003036
174 Cu 1 5.309976 5.306463 0.383561 0.003513
175 Cu 1 5.385085 5.384661 0.230254 0.000424
176 Cu 1 5.371371 5.370579 0.258050 0.000791
177 Cu 1 5.371275 5.370341 0.258383 0.000934
178 O 2 3.222000 3.222442 -0.444442 -0.000442
179 Cu 1 5.400992 5.400511 0.198497 0.000481
180 O 2 3.236671 3.236753 -0.473425 -0.000082
181 Cu 1 5.400202 5.397615 0.202183 0.002587
182 Cu 1 5.399850 5.396413 0.203737 0.003437
183 Cu 1 5.385568 5.380243 0.234189 0.005325
184 O 2 3.236769 3.232388 -0.469157 0.004381
185 Cu 1 5.323962 5.315609 0.360429 0.008352
186 Cu 1 5.366964 5.365414 0.267622 0.001550
187 Cu 1 5.373928 5.372486 0.253586 0.001442
188 Cu 1 5.365297 5.362573 0.272130 0.002723
189 O 2 3.219808 3.220486 -0.440295 -0.000678
190 Cu 1 5.394293 5.391694 0.214013 0.002600
191 O 2 3.236218 3.236371 -0.472589 -0.000152
192 O 2 3.237494 3.237389 -0.474883 0.000105
193 Cu 1 5.368561 5.367272 0.264167 0.001289
194 Cu 1 5.346524 5.345032 0.308443 0.001492
195 Cu 1 5.397019 5.396017 0.206964 0.001003
196 O 2 3.231129 3.229382 -0.460512 0.001747
197 Cu 1 5.398245 5.397692 0.204063 0.000553
198 Cu 1 5.393677 5.393609 0.212714 0.000067
199 Cu 1 5.390818 5.390713 0.218468 0.000105
200 Cu 1 5.369010 5.368791 0.262199 0.000219
201 O 2 3.248274 3.247770 -0.496044 0.000505
202 Cu 1 5.333352 5.332797 0.333852 0.000555
203 O 2 3.231999 3.238412 -0.470411 -0.006413
204 O 2 3.171096 3.314040 -0.485137 -0.142944
205 Cu 1 5.401149 5.400833 0.198018 0.000316
206 Cu 1 5.412198 5.412193 0.175609 0.000005
207 Cu 1 5.373819 5.373303 0.252878 0.000517
208 Cu 1 5.404226 5.404109 0.191665 0.000117
209 O 2 3.232652 3.232367 -0.465019 0.000284
210 Cu 1 5.344143 5.343820 0.312037 0.000323
211 O 2 3.234009 3.233862 -0.467871 0.000148
212 O 2 3.247688 3.243593 -0.491281 0.004095
213 Cu 1 5.360909 5.360663 0.278428 0.000247
214 Cu 1 5.396869 5.396939 0.206192 -0.000070
215 Cu 1 5.389710 5.389444 0.220846 0.000267
216 O 2 3.225241 3.224152 -0.449393 0.001089
217 Cu 1 5.305041 5.305325 0.389634 -0.000284
218 O 2 3.230876 3.240179 -0.471054 -0.009303
219 O 2 3.244791 3.242542 -0.487333 0.002249
220 Cu 1 5.355941 5.355841 0.288217 0.000100
221 Cu 1 5.392512 5.392558 0.214931 -0.000046
222 Cu 1 5.398191 5.397813 0.203996 0.000378
223 O 2 3.224097 3.223735 -0.447832 0.000362
224 Cu 1 5.383429 5.384137 0.232435 -0.000708
225 Cu 1 5.373255 5.377180 0.249565 -0.003925
226 Cu 1 5.397583 5.397994 0.204423 -0.000410
227 Cu 1 5.368924 5.369006 0.262070 -0.000082
228 O 2 3.250569 3.253472 -0.504041 -0.002903
229 O 2 3.215850 3.287565 -0.503415 -0.071715
230 Cu 1 5.387219 5.386464 0.226317 0.000755
231 Cu 1 5.345103 5.344566 0.310331 0.000537
232 Cu 1 5.368102 5.368025 0.263873 0.000077
233 O 2 3.220897 3.218320 -0.439217 0.002577
234 Cu 1 5.400318 5.401152 0.198529 -0.000834
235 Cu 1 5.375479 5.383444 0.241077 -0.007965
236 Cu 1 5.364576 5.364488 0.270936 0.000089
237 Cu 1 5.383444 5.383448 0.233108 -0.000004
238 O 2 3.250039 3.251194 -0.501233 -0.001156
239 Cu 1 5.356492 5.356401 0.287107 0.000091
240 O 2 3.243846 3.246633 -0.490479 -0.002787
241 Cu 1 5.394280 5.393527 0.212193 0.000753
242 Cu 1 5.364846 5.364546 0.270607 0.000300
243 Cu 1 5.394595 5.394305 0.211099 0.000290
244 Cu 1 5.392929 5.392684 0.214387 0.000245
245 O 2 3.239507 3.239266 -0.478773 0.000241
246 Cu 1 5.369296 5.368832 0.261872 0.000464
247 O 2 3.235005 3.234649 -0.469655 0.000356
248 O 2 3.242612 3.241714 -0.484326 0.000898
249 Cu 1 5.371046 5.370342 0.258612 0.000704
250 Cu 1 5.383864 5.382961 0.233175 0.000903
251 Cu 1 5.347562 5.347100 0.305338 0.000461
252 O 2 3.223435 3.222223 -0.445658 0.001213
253 Cu 1 5.342401 5.342083 0.315516 0.000318
254 O 2 3.229599 3.229096 -0.458695 0.000503
255 O 2 3.240952 3.239384 -0.480336 0.001568
256 Cu 1 5.361034 5.360863 0.278102 0.000171
257 Cu 1 5.352759 5.352477 0.294764 0.000282
258 Cu 1 5.370675 5.370091 0.259234 0.000583
259 O 2 3.217549 3.217041 -0.434591 0.000508
260 Cu 1 5.391374 5.391276 0.217351 0.000098
261 Cu 1 5.394910 5.394693 0.210396 0.000217
262 Cu 1 5.384059 5.383784 0.232156 0.000275
263 Cu 1 5.392827 5.392742 0.214431 0.000085
264 O 2 3.241764 3.241419 -0.483184 0.000345
265 O 2 3.236437 3.235258 -0.471695 0.001179
266 Cu 1 5.405617 5.405610 0.188773 0.000007
267 Cu 1 5.343100 5.342316 0.314584 0.000784
268 Cu 1 5.362985 5.362251 0.274764 0.000734
269 O 2 3.222078 3.221715 -0.443793 0.000363
270 Cu 1 5.389887 5.389732 0.220381 0.000156
271 Cu 1 5.372974 5.372898 0.254128 0.000077
272 Cu 1 5.355120 5.354864 0.290016 0.000257
273 Cu 1 5.376790 5.376691 0.246519 0.000099
274 O 2 3.240302 3.240256 -0.480559 0.000046
275 Cu 1 5.361423 5.361381 0.277196 0.000042
276 O 2 3.227007 3.226966 -0.453973 0.000041
277 Cu 1 5.394264 5.393460 0.212276 0.000804
278 Cu 1 5.352884 5.352142 0.294974 0.000742
279 Cu 1 5.386182 5.385346 0.228472 0.000836
280 O 2 3.226530 3.225350 -0.451880 0.001181
281 Cu 1 5.398167 5.397915 0.203918 0.000252
282 Cu 1 5.357460 5.357033 0.285508 0.000427
283 Cu 1 5.391172 5.391147 0.217681 0.000024
284 Cu 1 5.409659 5.409390 0.180950 0.000269
285 O 2 3.233491 3.233054 -0.466545 0.000437
286 Cu 1 5.361102 5.360925 0.277972 0.000177
287 O 2 3.223071 3.222819 -0.445890 0.000252
288 O 2 3.246686 3.246418 -0.493104 0.000268
289 Cu 1 5.348939 5.348588 0.302473 0.000350
290 O 2 3.234227 3.234203 -0.468430 0.000025
291 O 2 3.239354 3.235823 -0.475178 0.003531
292 Cu 1 5.373245 5.373232 0.253522 0.000013
293 Cu 1 5.349278 5.349037 0.301685 0.000241
294 Cu 1 5.396804 5.396362 0.206834 0.000442
295 O 2 3.223669 3.223142 -0.446811 0.000527
296 Cu 1 5.401225 5.400789 0.197986 0.000436
297 Cu 1 5.385022 5.384897 0.230081 0.000124
298 Cu 1 5.374876 5.374563 0.250561 0.000312
299 Cu 1 5.379017 5.378834 0.242149 0.000183
300 O 2 3.251539 3.251147 -0.502686 0.000392
301 O 2 3.241170 3.239644 -0.480814 0.001527
302 Cu 1 5.371228 5.370434 0.258338 0.000794
303 Cu 1 5.339498 5.339172 0.321329 0.000326
304 Cu 1 5.359171 5.358992 0.281838 0.000179
305 O 2 3.222852 3.222405 -0.445257 0.000447
306 Cu 1 5.393338 5.393108 0.213554 0.000229
307 Cu 1 5.395481 5.395346 0.209173 0.000135
308 Cu 1 5.373185 5.372995 0.253819 0.000190
309 Cu 1 5.367916 5.367604 0.264480 0.000312
310 O 2 3.240686 3.240586 -0.481272 0.000100
311 Cu 1 5.352454 5.352304 0.295243 0.000150
312 O 2 3.230618 3.230638 -0.461256 -0.000020
313 Cu 1 5.383278 5.382922 0.233800 0.000356
314 Cu 1 5.342742 5.342164 0.315094 0.000579
315 Cu 1 5.374582 5.374190 0.251227 0.000392
316 O 2 3.218272 3.217138 -0.435411 0.001134
317 Cu 1 5.397940 5.397521 0.204540 0.000419
318 Cu 1 5.368166 5.367866 0.263968 0.000300
319 Cu 1 5.388359 5.388052 0.223589 0.000306
320 Cu 1 5.380708 5.380438 0.238854 0.000270
321 O 2 3.240130 3.240038 -0.480168 0.000093
322 Cu 1 5.377649 5.377322 0.245029 0.000326
323 O 2 3.228775 3.228619 -0.457395 0.000156
324 O 2 3.243665 3.242764 -0.486429 0.000901
325 Cu 1 5.384491 5.384005 0.231503 0.000486
326 Cu 1 5.377710 5.377399 0.244892 0.000311
327 Cu 1 5.385485 5.385152 0.229362 0.000333
328 Cu 1 5.380303 5.380096 0.239601 0.000207
329 O 2 3.248409 3.248325 -0.496733 0.000084
330 Cu 1 5.329923 5.329352 0.340724 0.000571
331 O 2 3.229726 3.229681 -0.459408 0.000045
332 O 2 3.241547 3.240941 -0.482489 0.000606
333 Cu 1 5.392555 5.393350 0.214096 -0.000795
334 Cu 1 5.398922 5.398534 0.202544 0.000388
335 Cu 1 5.388710 5.387970 0.223320 0.000740
336 O 2 3.225955 3.224792 -0.450747 0.001162
337 O 2 3.253893 3.251181 -0.505074 0.002711
338 Cu 1 5.381284 5.380771 0.237946 0.000513
339 Cu 1 5.383261 5.382563 0.234176 0.000698
340 Cu 1 5.388820 5.389073 0.222107 -0.000254
341 O 2 3.228251 3.226300 -0.454551 0.001951
342 Cu 1 5.391160 5.392069 0.216771 -0.000909
343 Cu 1 5.362945 5.363036 0.274020 -0.000091
344 Cu 1 5.371415 5.379300 0.249286 -0.007885
345 Cu 1 5.387376 5.387005 0.225620 0.000371
346 O 2 3.250415 3.251808 -0.502223 -0.001392
347 Cu 1 5.347558 5.347247 0.305195 0.000311
348 O 2 3.247540 3.248596 -0.496136 -0.001056
349 Cu 1 5.385806 5.385470 0.228724 0.000335
350 Cu 1 5.386977 5.386859 0.226164 0.000117
351 Cu 1 5.401114 5.400538 0.198348 0.000575
352 O 2 3.225362 3.224435 -0.449797 0.000927
353 Cu 1 5.394458 5.394295 0.211248 0.000163
354 Cu 1 5.381233 5.381049 0.237719 0.000184
355 Cu 1 5.387641 5.387497 0.224862 0.000144
356 Cu 1 5.385809 5.385672 0.228519 0.000137
357 O 2 3.244675 3.244629 -0.489303 0.000046
358 Cu 1 5.360326 5.360340 0.279334 -0.000015
359 O 2 3.240712 3.240232 -0.480943 0.000480
360 O 2 3.246145 3.245810 -0.491955 0.000335
361 Cu 1 5.381476 5.381881 0.236644 -0.000405
362 Cu 1 5.360971 5.360808 0.278222 0.000163
363 Cu 1 5.382094 5.381995 0.235910 0.000099
364 Cu 1 5.378536 5.381409 0.240055 -0.002873
365 O 2 3.245642 3.245802 -0.491444 -0.000160
366 Cu 1 5.356840 5.356636 0.286524 0.000203
367 O 2 3.228624 3.228468 -0.457092 0.000155
368 O 2 3.246092 3.245700 -0.491792 0.000392
369 Cu 1 5.395963 5.395130 0.208907 0.000832
370 Cu 1 5.367391 5.382057 0.250551 -0.014666
371 Cu 1 5.392010 5.391788 0.216203 0.000222
372 O 2 3.213485 3.228530 -0.442016 -0.015045
373 Cu 1 5.355520 5.355335 0.289145 0.000185
374 O 2 3.232472 3.231122 -0.463593 0.001350
375 O 2 3.238072 3.237423 -0.475495 0.000650
376 Cu 1 5.391356 5.390991 0.217653 0.000366
377 Cu 1 5.386740 5.388370 0.224891 -0.001630
378 Cu 1 5.381939 5.384057 0.234004 -0.002118
379 O 2 3.216826 3.234363 -0.451189 -0.017537
380 Cu 1 5.387065 5.389937 0.222998 -0.002871
381 Cu 1 5.373710 5.374948 0.251342 -0.001237
382 Cu 1 5.362524 5.369120 0.268356 -0.006596
383 Cu 1 5.364546 5.379286 0.256168 -0.014740
384 O 2 3.245781 3.261471 -0.507251 -0.015690
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.003 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.002 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.004 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.690 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.005 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.004 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.734 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 -0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.003 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.713 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.504 5.501 0.003 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.001 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.627 2.627 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.002 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.503 0.004 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 -0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.001 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.654 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.680 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.195
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.666 2.783 -0.117 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.376
209 O 2 6.000 2.658 2.658 0.000 0.685
210 Cu 1 11.000 5.600 5.600 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.661
212 O 2 6.000 2.733 2.729 0.003 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.314
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.679 5.687 -0.008 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.407
227 Cu 1 11.000 5.665 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.680 2.738 -0.057 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.376
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.658 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.723 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.314
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.001 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.718 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.689 0.000 -0.379
264 O 2 6.000 2.679 2.679 0.000 0.643
265 O 2 6.000 2.735 2.734 0.001 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.001 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.669 0.001 -0.339
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.398
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.298
293 Cu 1 11.000 5.651 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.668 0.001 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.365
299 Cu 1 11.000 5.663 5.663 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.652
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.644 0.001 -0.289
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.664 5.664 0.001 -0.328
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.668 5.667 0.000 -0.335
329 O 2 6.000 2.655 2.655 0.000 0.690
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.711
337 O 2 6.000 2.735 2.733 0.002 0.532
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.383
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.345
343 Cu 1 11.000 5.662 5.662 -0.000 -0.323
344 Cu 1 11.000 5.674 5.691 -0.017 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.409
346 O 2 6.000 2.673 2.674 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.337
350 Cu 1 11.000 5.666 5.666 0.000 -0.332
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.674 0.000 -0.347
355 Cu 1 11.000 5.695 5.694 0.000 -0.389
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.662
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.672 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.334
362 Cu 1 11.000 5.662 5.662 0.000 -0.324
363 Cu 1 11.000 5.685 5.684 0.000 -0.369
364 Cu 1 11.000 5.669 5.675 -0.007 -0.344
365 O 2 6.000 2.668 2.668 -0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.705
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.357
370 Cu 1 11.000 5.705 5.725 -0.020 -0.431
371 Cu 1 11.000 5.681 5.681 -0.000 -0.362
372 O 2 6.000 2.642 2.652 -0.010 0.705
373 Cu 1 11.000 5.666 5.666 0.000 -0.332
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.734 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.713
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.012 -0.366
383 Cu 1 11.000 5.676 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355551080392615
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -14338.3555510804
Real energy change = -0.0166324418
Predicted change in energy = -0.0077252031
Scaling factor = 0.0939775871
Step size = 0.3667585039
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 230.665
Convergence check :
Max. step size = 0.3667585039
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0173166701
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0010676876
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000666529
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.2 0.00020033 -14338.1299313688 -1.43E+04
2 OT DIIS 0.15E+00 13.3 0.00012552 -14338.2563467158 -1.26E-01
3 OT DIIS 0.15E+00 13.4 0.00006484 -14338.3316829626 -7.53E-02
4 OT DIIS 0.15E+00 13.5 0.00002154 -14338.3550255732 -2.33E-02
5 OT DIIS 0.15E+00 13.5 0.00001282 -14338.3559898990 -9.64E-04
6 OT DIIS 0.15E+00 13.5 0.00000915 -14338.3562954808 -3.06E-04
7 OT DIIS 0.15E+00 13.7 0.00000433 -14338.3560329329 2.63E-04
8 OT DIIS 0.15E+00 13.8 0.00000281 -14338.3557401647 2.93E-04
9 OT DIIS 0.15E+00 13.5 0.00000204 -14338.3556246673 1.15E-04
10 OT DIIS 0.15E+00 13.7 0.00000121 -14338.3555890894 3.56E-05
11 OT DIIS 0.15E+00 13.5 0.00000081 -14338.3555789280 1.02E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -3583.9994982540 0.0005017460
Core density on regular grids: 3583.9999684881 -0.0000315119
Total charge density on r-space grids: 0.0004702341
Total charge density g-space grids: 0.0004702341
Overlap energy of the core charge distribution: 0.00002158129006
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41304545064668
Hartree energy: 2744.84762419789104
Exchange-correlation energy: -2443.36951586338910
Dispersion energy: -2.74303718694630
DFT+U energy: 19.96073237727670
Total energy: -14338.35557892801262
Integrated absolute spin density : 0.8691541260
Ideal and single determinant S**2 : 0.000000 0.288848
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410859 5.408774 0.180367 0.002086
2 O 2 3.279977 3.280854 -0.560832 -0.000877
3 O 2 3.258712 3.259614 -0.518327 -0.000902
4 Cu 1 5.418482 5.417417 0.164101 0.001065
5 Cu 1 5.420468 5.419205 0.160326 0.001263
6 Cu 1 5.413843 5.413181 0.172977 0.000662
7 O 2 3.241336 3.238361 -0.479698 0.002975
8 Cu 1 5.321369 5.311012 0.367619 0.010358
9 Cu 1 5.376875 5.374916 0.248209 0.001959
10 Cu 1 5.383245 5.380905 0.235849 0.002340
11 Cu 1 5.393171 5.391900 0.214929 0.001271
12 O 2 3.227634 3.227801 -0.455435 -0.000167
13 O 2 3.263611 3.264180 -0.527791 -0.000569
14 Cu 1 5.418497 5.417906 0.163597 0.000592
15 Cu 1 5.415627 5.415131 0.169241 0.000496
16 Cu 1 5.414866 5.414188 0.170947 0.000678
17 O 2 3.241487 3.239739 -0.481226 0.001748
18 Cu 1 5.301607 5.299220 0.399172 0.002387
19 Cu 1 5.399406 5.398772 0.201823 0.000634
20 Cu 1 5.391527 5.391155 0.217318 0.000372
21 Cu 1 5.393776 5.393341 0.212883 0.000436
22 O 2 3.232715 3.232939 -0.465654 -0.000223
23 Cu 1 5.401197 5.400507 0.198296 0.000691
24 O 2 3.260291 3.260334 -0.520626 -0.000043
25 Cu 1 5.418837 5.417064 0.164099 0.001774
26 Cu 1 5.416029 5.414980 0.168990 0.001049
27 Cu 1 5.420449 5.418237 0.161315 0.002212
28 O 2 3.241339 3.237283 -0.478623 0.004056
29 Cu 1 5.302090 5.298181 0.399729 0.003909
30 Cu 1 5.406598 5.405505 0.187898 0.001093
31 Cu 1 5.387591 5.387107 0.225302 0.000485
32 Cu 1 5.395725 5.394918 0.209356 0.000807
33 O 2 3.231388 3.231749 -0.463137 -0.000361
34 Cu 1 5.399010 5.398281 0.202709 0.000728
35 O 2 3.261805 3.261699 -0.523504 0.000106
36 O 2 3.252286 3.252567 -0.504853 -0.000281
37 Cu 1 5.323801 5.307255 0.368944 0.016547
38 Cu 1 5.393812 5.390757 0.215431 0.003054
39 Cu 1 5.391638 5.389285 0.219077 0.002353
40 Cu 1 5.388410 5.384779 0.226811 0.003631
41 O 2 3.224342 3.225054 -0.449396 -0.000712
42 Cu 1 5.407737 5.406736 0.185527 0.001001
43 O 2 3.260801 3.260898 -0.521699 -0.000096
44 O 2 3.245640 3.245520 -0.491160 0.000119
45 Cu 1 5.386693 5.380581 0.232726 0.006112
46 Cu 1 5.401985 5.398144 0.199871 0.003841
47 Cu 1 5.398239 5.394545 0.207216 0.003693
48 O 2 3.236355 3.232135 -0.468490 0.004220
49 O 2 3.256579 3.257083 -0.513663 -0.000504
50 Cu 1 5.415292 5.414730 0.169977 0.000562
51 Cu 1 5.419255 5.418517 0.162228 0.000737
52 Cu 1 5.415522 5.414938 0.169540 0.000583
53 O 2 3.241272 3.239514 -0.480786 0.001758
54 Cu 1 5.300569 5.297232 0.402198 0.003337
55 Cu 1 5.401201 5.400526 0.198273 0.000675
56 Cu 1 5.408947 5.408002 0.183051 0.000945
57 Cu 1 5.395060 5.394412 0.210528 0.000648
58 O 2 3.230745 3.231010 -0.461755 -0.000265
59 Cu 1 5.396237 5.394938 0.208825 0.001298
60 O 2 3.260917 3.261097 -0.522014 -0.000180
61 Cu 1 5.416522 5.415764 0.167714 0.000757
62 Cu 1 5.415958 5.415291 0.168751 0.000666
63 Cu 1 5.419208 5.418253 0.162539 0.000955
64 O 2 3.241125 3.239132 -0.480257 0.001993
65 Cu 1 5.292210 5.289281 0.418509 0.002930
66 Cu 1 5.408225 5.407604 0.184171 0.000622
67 Cu 1 5.403949 5.403247 0.192804 0.000702
68 Cu 1 5.405580 5.404939 0.189481 0.000641
69 O 2 3.223233 3.223568 -0.446801 -0.000335
70 Cu 1 5.394444 5.393971 0.211585 0.000473
71 O 2 3.240186 3.240133 -0.480318 0.000053
72 O 2 3.229279 3.229466 -0.458746 -0.000187
73 Cu 1 5.300402 5.294817 0.404782 0.005585
74 Cu 1 5.403681 5.402517 0.193802 0.001163
75 Cu 1 5.395315 5.394345 0.210339 0.000970
76 Cu 1 5.405731 5.404474 0.189795 0.001256
77 O 2 3.229714 3.230184 -0.459897 -0.000470
78 Cu 1 5.389012 5.388186 0.222802 0.000826
79 O 2 3.239793 3.239757 -0.479551 0.000036
80 O 2 3.228150 3.228293 -0.456443 -0.000143
81 Cu 1 5.391487 5.388591 0.219921 0.002896
82 Cu 1 5.390376 5.388467 0.221158 0.001909
83 Cu 1 5.423079 5.421816 0.155104 0.001263
84 O 2 3.238962 3.235915 -0.474876 0.003047
85 Cu 1 5.397500 5.395812 0.206687 0.001688
86 O 2 3.259780 3.259980 -0.519760 -0.000200
87 O 2 3.228085 3.228390 -0.456475 -0.000305
88 Cu 1 5.391808 5.389574 0.218618 0.002234
89 Cu 1 5.423740 5.422630 0.153630 0.001109
90 Cu 1 5.390178 5.388415 0.221407 0.001763
91 O 2 3.238742 3.235899 -0.474641 0.002844
92 Cu 1 5.324894 5.314474 0.360632 0.010419
93 Cu 1 5.370781 5.368140 0.261079 0.002641
94 Cu 1 5.367962 5.366335 0.265703 0.001627
95 Cu 1 5.375195 5.373579 0.251226 0.001616
96 O 2 3.219050 3.219286 -0.438336 -0.000236
97 Cu 1 5.413825 5.413100 0.173074 0.000725
98 Cu 1 5.418589 5.417467 0.163944 0.001122
99 Cu 1 5.420036 5.419016 0.160948 0.001020
100 O 2 3.241149 3.238317 -0.479466 0.002832
101 Cu 1 5.300354 5.296776 0.402870 0.003578
102 Cu 1 5.395463 5.394984 0.209553 0.000478
103 Cu 1 5.396870 5.395641 0.207489 0.001229
104 Cu 1 5.393984 5.393440 0.212576 0.000543
105 O 2 3.232017 3.232405 -0.464422 -0.000388
106 Cu 1 5.400212 5.399419 0.200369 0.000793
107 O 2 3.261805 3.261808 -0.523613 -0.000003
108 O 2 3.245995 3.246432 -0.492427 -0.000437
109 Cu 1 5.300474 5.297240 0.402285 0.003234
110 Cu 1 5.400555 5.399846 0.199599 0.000709
111 Cu 1 5.394320 5.393803 0.211877 0.000517
112 Cu 1 5.405585 5.404582 0.189833 0.001003
113 O 2 3.230448 3.230779 -0.461227 -0.000331
114 Cu 1 5.393828 5.393280 0.212892 0.000548
115 O 2 3.239824 3.239798 -0.479622 0.000025
116 O 2 3.230684 3.230838 -0.461522 -0.000155
117 Cu 1 5.390649 5.389316 0.220034 0.001333
118 Cu 1 5.391606 5.390287 0.218107 0.001319
119 Cu 1 5.421150 5.420245 0.158605 0.000905
120 O 2 3.238985 3.236764 -0.475749 0.002221
121 Cu 1 5.403694 5.402974 0.193332 0.000720
122 O 2 3.262295 3.262378 -0.524673 -0.000083
123 O 2 3.227157 3.227324 -0.454481 -0.000168
124 Cu 1 5.410741 5.410131 0.179128 0.000611
125 Cu 1 5.410606 5.409965 0.179428 0.000641
126 Cu 1 5.411153 5.410221 0.178626 0.000931
127 O 2 3.244118 3.241120 -0.485238 0.002999
128 Cu 1 5.311083 5.306784 0.382133 0.004300
129 Cu 1 5.372295 5.371441 0.256264 0.000854
130 Cu 1 5.369799 5.368895 0.261307 0.000904
131 Cu 1 5.385916 5.384842 0.229242 0.001074
132 O 2 3.223586 3.224281 -0.447867 -0.000695
133 O 2 3.249968 3.250324 -0.500291 -0.000356
134 Cu 1 5.390079 5.388813 0.221108 0.001266
135 Cu 1 5.422423 5.421228 0.156348 0.001195
136 Cu 1 5.389786 5.388227 0.221987 0.001559
137 O 2 3.239349 3.236498 -0.475847 0.002851
138 Cu 1 5.309927 5.305631 0.384442 0.004296
139 Cu 1 5.370810 5.369689 0.259501 0.001122
140 Cu 1 5.382627 5.381652 0.235721 0.000976
141 Cu 1 5.372521 5.371539 0.255940 0.000982
142 O 2 3.224530 3.225034 -0.449564 -0.000505
143 Cu 1 5.394682 5.394289 0.211029 0.000393
144 O 2 3.235961 3.235891 -0.471852 0.000069
145 Cu 1 5.321756 5.313541 0.364703 0.008216
146 Cu 1 5.382037 5.380992 0.236971 0.001045
147 Cu 1 5.371290 5.369105 0.259605 0.002185
148 Cu 1 5.375003 5.373347 0.251650 0.001656
149 O 2 3.231158 3.231355 -0.462513 -0.000197
150 Cu 1 5.394941 5.394480 0.210579 0.000461
151 O 2 3.259457 3.259277 -0.518734 0.000180
152 O 2 3.253744 3.253638 -0.507382 0.000106
153 Cu 1 5.397017 5.394849 0.208135 0.002168
154 Cu 1 5.385669 5.381389 0.232942 0.004280
155 Cu 1 5.398199 5.396237 0.205564 0.001962
156 O 2 3.237030 3.233760 -0.470789 0.003270
157 Cu 1 5.392457 5.391739 0.215803 0.000718
158 O 2 3.260349 3.260343 -0.520692 0.000006
159 O 2 3.229652 3.229840 -0.459493 -0.000188
160 Cu 1 5.423347 5.422433 0.154220 0.000914
161 Cu 1 5.389028 5.387845 0.223127 0.001183
162 Cu 1 5.389798 5.388725 0.221477 0.001073
163 O 2 3.239142 3.236842 -0.475984 0.002300
164 Cu 1 5.323681 5.317559 0.358760 0.006121
165 Cu 1 5.365894 5.364737 0.269370 0.001157
166 Cu 1 5.365376 5.363851 0.270773 0.001524
167 Cu 1 5.374348 5.373111 0.252541 0.001237
168 O 2 3.220216 3.220865 -0.441081 -0.000649
169 O 2 3.254701 3.255086 -0.509787 -0.000385
170 Cu 1 5.423265 5.421920 0.154815 0.001345
171 Cu 1 5.390065 5.388843 0.221092 0.001222
172 Cu 1 5.390070 5.388188 0.221741 0.001882
173 O 2 3.239325 3.236241 -0.475566 0.003084
174 Cu 1 5.309988 5.306454 0.383558 0.003533
175 Cu 1 5.385119 5.384652 0.230229 0.000467
176 Cu 1 5.371404 5.370584 0.258012 0.000820
177 Cu 1 5.371324 5.370375 0.258300 0.000949
178 O 2 3.221996 3.222416 -0.444413 -0.000420
179 Cu 1 5.400956 5.400507 0.198537 0.000449
180 O 2 3.236662 3.236721 -0.473383 -0.000059
181 Cu 1 5.400236 5.397588 0.202176 0.002648
182 Cu 1 5.399899 5.396383 0.203718 0.003516
183 Cu 1 5.385609 5.380212 0.234179 0.005397
184 O 2 3.236828 3.232324 -0.469152 0.004504
185 Cu 1 5.324067 5.315528 0.360405 0.008539
186 Cu 1 5.367052 5.365479 0.267469 0.001573
187 Cu 1 5.373982 5.372488 0.253530 0.001494
188 Cu 1 5.365353 5.362580 0.272067 0.002773
189 O 2 3.219803 3.220475 -0.440279 -0.000672
190 Cu 1 5.394307 5.391664 0.214029 0.002643
191 O 2 3.236192 3.236371 -0.472563 -0.000179
192 O 2 3.237489 3.237380 -0.474869 0.000109
193 Cu 1 5.368576 5.367265 0.264159 0.001311
194 Cu 1 5.346561 5.345016 0.308423 0.001546
195 Cu 1 5.397036 5.396011 0.206952 0.001025
196 O 2 3.231154 3.229351 -0.460504 0.001803
197 Cu 1 5.398255 5.397713 0.204032 0.000542
198 Cu 1 5.393685 5.393619 0.212695 0.000066
199 Cu 1 5.390811 5.390693 0.218496 0.000118
200 Cu 1 5.369052 5.368827 0.262121 0.000226
201 O 2 3.248307 3.247725 -0.496032 0.000582
202 Cu 1 5.333440 5.332848 0.333712 0.000592
203 O 2 3.231930 3.238379 -0.470309 -0.006450
204 O 2 3.169955 3.314733 -0.484688 -0.144778
205 Cu 1 5.401147 5.400854 0.197999 0.000293
206 Cu 1 5.412181 5.412169 0.175649 0.000012
207 Cu 1 5.373831 5.373296 0.252873 0.000536
208 Cu 1 5.404200 5.404086 0.191714 0.000114
209 O 2 3.232688 3.232349 -0.465038 0.000339
210 Cu 1 5.344147 5.343816 0.312037 0.000331
211 O 2 3.233944 3.233919 -0.467863 0.000024
212 O 2 3.247217 3.244144 -0.491361 0.003073
213 Cu 1 5.360919 5.360708 0.278373 0.000210
214 Cu 1 5.396894 5.396916 0.206191 -0.000022
215 Cu 1 5.389686 5.389424 0.220889 0.000262
216 O 2 3.225206 3.224222 -0.449427 0.000984
217 Cu 1 5.305029 5.305275 0.389695 -0.000246
218 O 2 3.231205 3.239884 -0.471089 -0.008679
219 O 2 3.244713 3.242650 -0.487363 0.002063
220 Cu 1 5.355931 5.355821 0.288249 0.000110
221 Cu 1 5.392506 5.392526 0.214968 -0.000020
222 Cu 1 5.398216 5.397852 0.203933 0.000364
223 O 2 3.224089 3.223738 -0.447827 0.000352
224 Cu 1 5.383406 5.384157 0.232436 -0.000751
225 Cu 1 5.373348 5.377218 0.249434 -0.003870
226 Cu 1 5.397565 5.398002 0.204433 -0.000437
227 Cu 1 5.368924 5.369003 0.262074 -0.000079
228 O 2 3.250520 3.253519 -0.504039 -0.002999
229 O 2 3.216542 3.287045 -0.503587 -0.070503
230 Cu 1 5.387249 5.386485 0.226266 0.000764
231 Cu 1 5.345123 5.344578 0.310299 0.000545
232 Cu 1 5.368109 5.367988 0.263903 0.000120
233 O 2 3.220886 3.218323 -0.439209 0.002563
234 Cu 1 5.400307 5.401189 0.198504 -0.000883
235 Cu 1 5.375125 5.383493 0.241383 -0.008368
236 Cu 1 5.364549 5.364461 0.270990 0.000088
237 Cu 1 5.383421 5.383424 0.233154 -0.000003
238 O 2 3.249932 3.251278 -0.501210 -0.001346
239 Cu 1 5.356519 5.356421 0.287060 0.000098
240 O 2 3.243846 3.246646 -0.490492 -0.002799
241 Cu 1 5.394351 5.393572 0.212077 0.000779
242 Cu 1 5.364885 5.364574 0.270541 0.000312
243 Cu 1 5.394609 5.394303 0.211088 0.000306
244 Cu 1 5.392941 5.392688 0.214371 0.000254
245 O 2 3.239493 3.239190 -0.478682 0.000303
246 Cu 1 5.369290 5.368796 0.261914 0.000494
247 O 2 3.234993 3.234661 -0.469655 0.000332
248 O 2 3.242551 3.241813 -0.484364 0.000738
249 Cu 1 5.371063 5.370341 0.258596 0.000722
250 Cu 1 5.383835 5.382873 0.233292 0.000962
251 Cu 1 5.347549 5.347054 0.305397 0.000494
252 O 2 3.223450 3.222158 -0.445608 0.001293
253 Cu 1 5.342394 5.342050 0.315555 0.000344
254 O 2 3.229554 3.229072 -0.458626 0.000481
255 O 2 3.240982 3.239312 -0.480294 0.001671
256 Cu 1 5.361024 5.360857 0.278119 0.000167
257 Cu 1 5.352784 5.352494 0.294722 0.000290
258 Cu 1 5.370692 5.370085 0.259223 0.000607
259 O 2 3.217553 3.217047 -0.434599 0.000506
260 Cu 1 5.391364 5.391288 0.217348 0.000076
261 Cu 1 5.394917 5.394714 0.210369 0.000203
262 Cu 1 5.384044 5.383768 0.232188 0.000276
263 Cu 1 5.392832 5.392760 0.214408 0.000073
264 O 2 3.241777 3.241410 -0.483187 0.000367
265 O 2 3.236129 3.235570 -0.471699 0.000559
266 Cu 1 5.405584 5.405559 0.188857 0.000025
267 Cu 1 5.343098 5.342296 0.314606 0.000802
268 Cu 1 5.362986 5.362251 0.274763 0.000735
269 O 2 3.222092 3.221721 -0.443813 0.000371
270 Cu 1 5.389891 5.389734 0.220375 0.000157
271 Cu 1 5.372992 5.372919 0.254089 0.000073
272 Cu 1 5.355109 5.354852 0.290040 0.000257
273 Cu 1 5.376805 5.376706 0.246489 0.000098
274 O 2 3.240267 3.240261 -0.480528 0.000005
275 Cu 1 5.361423 5.361401 0.277176 0.000022
276 O 2 3.227004 3.226983 -0.453988 0.000021
277 Cu 1 5.394350 5.393515 0.212136 0.000835
278 Cu 1 5.352845 5.352069 0.295086 0.000776
279 Cu 1 5.386094 5.385181 0.228725 0.000914
280 O 2 3.226567 3.225345 -0.451911 0.001222
281 Cu 1 5.398189 5.397936 0.203875 0.000253
282 Cu 1 5.357482 5.357050 0.285469 0.000432
283 Cu 1 5.391162 5.391131 0.217706 0.000031
284 Cu 1 5.409663 5.409395 0.180943 0.000268
285 O 2 3.233474 3.233072 -0.466547 0.000402
286 Cu 1 5.361103 5.360924 0.277972 0.000179
287 O 2 3.223080 3.222847 -0.445928 0.000233
288 O 2 3.246695 3.246434 -0.493129 0.000261
289 Cu 1 5.348989 5.348623 0.302387 0.000366
290 O 2 3.234293 3.234523 -0.468816 -0.000230
291 O 2 3.239363 3.235823 -0.475185 0.003540
292 Cu 1 5.373228 5.373222 0.253550 0.000006
293 Cu 1 5.349312 5.349055 0.301634 0.000257
294 Cu 1 5.396816 5.396367 0.206817 0.000449
295 O 2 3.223695 3.223138 -0.446833 0.000558
296 Cu 1 5.401138 5.400705 0.198157 0.000433
297 Cu 1 5.385008 5.384881 0.230111 0.000127
298 Cu 1 5.374793 5.374523 0.250684 0.000269
299 Cu 1 5.379021 5.378845 0.242134 0.000176
300 O 2 3.251604 3.251173 -0.502777 0.000431
301 O 2 3.241158 3.239608 -0.480766 0.001550
302 Cu 1 5.371234 5.370438 0.258328 0.000797
303 Cu 1 5.339515 5.339196 0.321290 0.000319
304 Cu 1 5.359135 5.358969 0.281895 0.000166
305 O 2 3.222837 3.222377 -0.445215 0.000460
306 Cu 1 5.393364 5.393152 0.213485 0.000212
307 Cu 1 5.395460 5.395319 0.209221 0.000141
308 Cu 1 5.373214 5.373032 0.253754 0.000182
309 Cu 1 5.367876 5.367570 0.264553 0.000306
310 O 2 3.240705 3.240575 -0.481280 0.000130
311 Cu 1 5.352426 5.352277 0.295297 0.000150
312 O 2 3.230617 3.230639 -0.461256 -0.000021
313 Cu 1 5.383319 5.382956 0.233725 0.000363
314 Cu 1 5.342853 5.342269 0.314878 0.000584
315 Cu 1 5.374483 5.374086 0.251431 0.000397
316 O 2 3.218199 3.217076 -0.435275 0.001123
317 Cu 1 5.397891 5.397471 0.204638 0.000421
318 Cu 1 5.368175 5.367865 0.263960 0.000310
319 Cu 1 5.388386 5.388082 0.223532 0.000304
320 Cu 1 5.380710 5.380445 0.238845 0.000266
321 O 2 3.240132 3.240032 -0.480164 0.000100
322 Cu 1 5.377677 5.377333 0.244990 0.000344
323 O 2 3.228774 3.228617 -0.457392 0.000157
324 O 2 3.243555 3.242963 -0.486517 0.000592
325 Cu 1 5.384427 5.383956 0.231617 0.000471
326 Cu 1 5.377756 5.377456 0.244788 0.000300
327 Cu 1 5.385493 5.385167 0.229340 0.000326
328 Cu 1 5.380192 5.380006 0.239801 0.000186
329 O 2 3.248459 3.248326 -0.496785 0.000132
330 Cu 1 5.329861 5.329317 0.340821 0.000544
331 O 2 3.229748 3.229687 -0.459435 0.000061
332 O 2 3.241552 3.240988 -0.482540 0.000564
333 Cu 1 5.393117 5.393950 0.212933 -0.000833
334 Cu 1 5.398801 5.398367 0.202832 0.000434
335 Cu 1 5.388577 5.387802 0.223621 0.000775
336 O 2 3.226050 3.224996 -0.451046 0.001055
337 O 2 3.253042 3.251964 -0.505006 0.001079
338 Cu 1 5.381255 5.380753 0.237991 0.000502
339 Cu 1 5.383239 5.382519 0.234242 0.000720
340 Cu 1 5.388848 5.389127 0.222025 -0.000279
341 O 2 3.228074 3.226400 -0.454474 0.001674
342 Cu 1 5.391268 5.392204 0.216529 -0.000936
343 Cu 1 5.362895 5.362980 0.274125 -0.000085
344 Cu 1 5.371233 5.379273 0.249494 -0.008039
345 Cu 1 5.387359 5.387107 0.225533 0.000252
346 O 2 3.250438 3.251746 -0.502183 -0.001308
347 Cu 1 5.347491 5.347162 0.305347 0.000330
348 O 2 3.247511 3.248562 -0.496073 -0.001051
349 Cu 1 5.385751 5.385412 0.228837 0.000339
350 Cu 1 5.386989 5.386831 0.226180 0.000158
351 Cu 1 5.401155 5.400615 0.198231 0.000540
352 O 2 3.225357 3.224478 -0.449835 0.000879
353 Cu 1 5.394513 5.394359 0.211127 0.000154
354 Cu 1 5.381215 5.381032 0.237753 0.000184
355 Cu 1 5.387672 5.387591 0.224737 0.000080
356 Cu 1 5.385819 5.385674 0.228507 0.000145
357 O 2 3.244671 3.244577 -0.489248 0.000094
358 Cu 1 5.360333 5.360339 0.279327 -0.000006
359 O 2 3.240645 3.240217 -0.480861 0.000428
360 O 2 3.246190 3.245753 -0.491942 0.000437
361 Cu 1 5.381449 5.381877 0.236674 -0.000428
362 Cu 1 5.360957 5.360812 0.278231 0.000145
363 Cu 1 5.382067 5.382005 0.235928 0.000062
364 Cu 1 5.378572 5.381454 0.239975 -0.002882
365 O 2 3.245574 3.245856 -0.491430 -0.000282
366 Cu 1 5.356859 5.356653 0.286487 0.000206
367 O 2 3.228627 3.228464 -0.457091 0.000163
368 O 2 3.246075 3.245673 -0.491748 0.000402
369 Cu 1 5.395984 5.395157 0.208859 0.000828
370 Cu 1 5.367656 5.381909 0.250435 -0.014253
371 Cu 1 5.391958 5.391771 0.216271 0.000187
372 O 2 3.213438 3.228425 -0.441863 -0.014987
373 Cu 1 5.355578 5.355394 0.289028 0.000184
374 O 2 3.232457 3.231163 -0.463620 0.001295
375 O 2 3.238001 3.237418 -0.475419 0.000584
376 Cu 1 5.391441 5.391123 0.217436 0.000318
377 Cu 1 5.386733 5.388387 0.224880 -0.001654
378 Cu 1 5.381773 5.384040 0.234186 -0.002267
379 O 2 3.216615 3.234491 -0.451106 -0.017875
380 Cu 1 5.387053 5.389882 0.223065 -0.002830
381 Cu 1 5.373600 5.375046 0.251354 -0.001445
382 Cu 1 5.362706 5.369034 0.268261 -0.006328
383 Cu 1 5.364298 5.379270 0.256432 -0.014973
384 O 2 3.245771 3.261477 -0.507249 -0.015706
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.003 0.530
8 Cu 1 11.000 5.499 5.492 0.008 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.002 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.737 2.733 0.004 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.690 5.688 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.005 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.001 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.686 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.004 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.668 0.003 -0.340
82 Cu 1 11.000 5.671 5.668 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.734 2.730 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.668 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.008 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.003 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.003 0.528
128 Cu 1 11.000 5.504 5.501 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.001 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.713 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.504 5.501 0.003 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.001 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.627 2.627 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 -0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.001 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.289
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.654 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.680 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.195
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.665 2.783 -0.118 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.361
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.376
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.600 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.661
212 O 2 6.000 2.732 2.730 0.003 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.314
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.001 -0.329
225 Cu 1 11.000 5.679 5.687 -0.008 -0.366
226 Cu 1 11.000 5.703 5.704 -0.001 -0.407
227 Cu 1 11.000 5.665 5.666 -0.000 -0.331
228 O 2 6.000 2.666 2.669 -0.002 0.665
229 O 2 6.000 2.681 2.737 -0.056 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.679 5.697 -0.017 -0.376
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.658 5.657 0.001 -0.314
250 Cu 1 11.000 5.670 5.670 0.001 -0.340
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.680 0.001 0.640
255 O 2 6.000 2.723 2.721 0.002 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.314
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.001 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.735 2.735 0.001 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.001 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.001 -0.272
279 Cu 1 11.000 5.670 5.669 0.001 -0.339
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.398
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.298
293 Cu 1 11.000 5.651 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.668 0.001 -0.336
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.001 -0.365
299 Cu 1 11.000 5.663 5.663 0.000 -0.327
300 O 2 6.000 2.674 2.674 0.000 0.652
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.644 0.001 -0.289
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.666 0.001 -0.332
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.664 5.664 0.001 -0.328
316 O 2 6.000 2.645 2.644 0.001 0.710
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.649
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.733 0.000 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.668 5.667 0.000 -0.335
329 O 2 6.000 2.655 2.655 0.000 0.690
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.391
334 Cu 1 11.000 5.680 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 -0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.711
337 O 2 6.000 2.735 2.734 0.001 0.532
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.383
341 O 2 6.000 2.644 2.642 0.001 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.345
343 Cu 1 11.000 5.661 5.662 -0.000 -0.323
344 Cu 1 11.000 5.674 5.691 -0.017 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.409
346 O 2 6.000 2.673 2.674 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.337
350 Cu 1 11.000 5.666 5.666 0.000 -0.332
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.710
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.000 -0.389
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.662
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.334
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.000 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.344
365 O 2 6.000 2.668 2.668 -0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.705
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.679 5.678 0.000 -0.357
370 Cu 1 11.000 5.706 5.725 -0.019 -0.431
371 Cu 1 11.000 5.681 5.681 -0.000 -0.362
372 O 2 6.000 2.642 2.652 -0.010 0.705
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.734 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.012 0.713
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.012 -0.366
383 Cu 1 11.000 5.676 5.701 -0.026 -0.377
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355572553868114
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -14338.3555725539
Real energy change = -0.0000214735
Predicted change in energy = -0.0000028883
Scaling factor = 0.0939775871
Step size = 0.0023777300
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 217.247
Convergence check :
Max. step size = 0.0023777300
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000922047
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0009319329
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000578292
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.2 0.00011190 -14338.2723200351 -1.43E+04
2 OT DIIS 0.15E+00 13.2 0.00007064 -14338.3136739803 -4.14E-02
3 OT DIIS 0.15E+00 13.4 0.00003473 -14338.3416849118 -2.80E-02
4 OT DIIS 0.15E+00 13.3 0.00001238 -14338.3506557183 -8.97E-03
5 OT DIIS 0.15E+00 13.5 0.00000808 -14338.3521046123 -1.45E-03
6 OT DIIS 0.15E+00 13.2 0.00000522 -14338.3534801393 -1.38E-03
7 OT DIIS 0.15E+00 13.3 0.00000232 -14338.3549328533 -1.45E-03
8 OT DIIS 0.15E+00 13.4 0.00000167 -14338.3551875157 -2.55E-04
9 OT DIIS 0.15E+00 13.4 0.00000111 -14338.3552599958 -7.25E-05
10 OT DIIS 0.15E+00 13.4 0.00000066 -14338.3552594671 5.29E-07
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -3583.9994982470 0.0005017530
Core density on regular grids: 3583.9999684891 -0.0000315109
Total charge density on r-space grids: 0.0004702421
Total charge density g-space grids: 0.0004702421
Overlap energy of the core charge distribution: 0.00002157621907
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41089009454299
Hartree energy: 2744.84966288304440
Exchange-correlation energy: -2443.36917506487498
Dispersion energy: -2.74303559687363
DFT+U energy: 19.96082612564335
Total energy: -14338.35525946708185
Integrated absolute spin density : 0.8639518650
Ideal and single determinant S**2 : 0.000000 0.283990
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410878 5.408775 0.180347 0.002102
2 O 2 3.279972 3.280854 -0.560825 -0.000882
3 O 2 3.258737 3.259657 -0.518395 -0.000920
4 Cu 1 5.418487 5.417420 0.164092 0.001067
5 Cu 1 5.420469 5.419202 0.160329 0.001267
6 Cu 1 5.413844 5.413182 0.172974 0.000662
7 O 2 3.241337 3.238351 -0.479689 0.002986
8 Cu 1 5.321403 5.311000 0.367597 0.010403
9 Cu 1 5.376900 5.374935 0.248165 0.001965
10 Cu 1 5.383301 5.380931 0.235768 0.002370
11 Cu 1 5.393199 5.391921 0.214880 0.001279
12 O 2 3.227628 3.227794 -0.455422 -0.000165
13 O 2 3.263615 3.264162 -0.527777 -0.000548
14 Cu 1 5.418495 5.417910 0.163595 0.000585
15 Cu 1 5.415631 5.415136 0.169233 0.000495
16 Cu 1 5.414860 5.414187 0.170953 0.000672
17 O 2 3.241486 3.239739 -0.481226 0.001747
18 Cu 1 5.301591 5.299216 0.399194 0.002375
19 Cu 1 5.399411 5.398777 0.201812 0.000634
20 Cu 1 5.391577 5.391204 0.217219 0.000373
21 Cu 1 5.393813 5.393384 0.212803 0.000429
22 O 2 3.232709 3.232933 -0.465641 -0.000224
23 Cu 1 5.401187 5.400483 0.198330 0.000704
24 O 2 3.260301 3.260331 -0.520632 -0.000030
25 Cu 1 5.418832 5.417055 0.164112 0.001777
26 Cu 1 5.416025 5.414975 0.169000 0.001050
27 Cu 1 5.420448 5.418228 0.161325 0.002220
28 O 2 3.241341 3.237287 -0.478629 0.004054
29 Cu 1 5.302076 5.298185 0.399739 0.003890
30 Cu 1 5.406589 5.405492 0.187919 0.001096
31 Cu 1 5.387598 5.387116 0.225286 0.000482
32 Cu 1 5.395706 5.394905 0.209389 0.000802
33 O 2 3.231391 3.231746 -0.463137 -0.000356
34 Cu 1 5.398975 5.398245 0.202780 0.000731
35 O 2 3.261801 3.261702 -0.523503 0.000099
36 O 2 3.252304 3.252589 -0.504893 -0.000285
37 Cu 1 5.323861 5.307229 0.368910 0.016632
38 Cu 1 5.393814 5.390732 0.215454 0.003082
39 Cu 1 5.391661 5.389293 0.219046 0.002368
40 Cu 1 5.388418 5.384749 0.226833 0.003669
41 O 2 3.224337 3.225049 -0.449386 -0.000711
42 Cu 1 5.407738 5.406722 0.185539 0.001016
43 O 2 3.260795 3.260900 -0.521695 -0.000105
44 O 2 3.245656 3.245531 -0.491187 0.000125
45 Cu 1 5.386715 5.380558 0.232727 0.006157
46 Cu 1 5.401996 5.398103 0.199901 0.003893
47 Cu 1 5.398260 5.394510 0.207230 0.003749
48 O 2 3.236381 3.232132 -0.468513 0.004249
49 O 2 3.256622 3.257134 -0.513756 -0.000513
50 Cu 1 5.415287 5.414728 0.169985 0.000560
51 Cu 1 5.419250 5.418515 0.162235 0.000736
52 Cu 1 5.415512 5.414932 0.169556 0.000579
53 O 2 3.241281 3.239508 -0.480788 0.001773
54 Cu 1 5.300579 5.297207 0.402214 0.003371
55 Cu 1 5.401168 5.400498 0.198334 0.000671
56 Cu 1 5.408945 5.407994 0.183061 0.000951
57 Cu 1 5.395043 5.394399 0.210559 0.000644
58 O 2 3.230745 3.231015 -0.461760 -0.000270
59 Cu 1 5.396164 5.394856 0.208980 0.001308
60 O 2 3.260922 3.261099 -0.522021 -0.000177
61 Cu 1 5.416520 5.415771 0.167709 0.000750
62 Cu 1 5.415951 5.415291 0.168759 0.000660
63 Cu 1 5.419197 5.418255 0.162548 0.000942
64 O 2 3.241118 3.239136 -0.480254 0.001982
65 Cu 1 5.292176 5.289274 0.418550 0.002902
66 Cu 1 5.408232 5.407616 0.184152 0.000617
67 Cu 1 5.403940 5.403247 0.192813 0.000693
68 Cu 1 5.405558 5.404923 0.189519 0.000635
69 O 2 3.223244 3.223575 -0.446818 -0.000331
70 Cu 1 5.394341 5.393868 0.211791 0.000473
71 O 2 3.240183 3.240127 -0.480311 0.000056
72 O 2 3.229274 3.229454 -0.458728 -0.000179
73 Cu 1 5.300370 5.294781 0.404849 0.005589
74 Cu 1 5.403686 5.402523 0.193791 0.001163
75 Cu 1 5.395331 5.394373 0.210295 0.000958
76 Cu 1 5.405727 5.404476 0.189796 0.001251
77 O 2 3.229709 3.230181 -0.459890 -0.000472
78 Cu 1 5.389021 5.388197 0.222782 0.000824
79 O 2 3.239801 3.239763 -0.479564 0.000038
80 O 2 3.228157 3.228296 -0.456453 -0.000139
81 Cu 1 5.391478 5.388578 0.219944 0.002900
82 Cu 1 5.390320 5.388417 0.221264 0.001903
83 Cu 1 5.423073 5.421808 0.155119 0.001265
84 O 2 3.239001 3.235925 -0.474926 0.003076
85 Cu 1 5.397480 5.395798 0.206722 0.001682
86 O 2 3.259787 3.259987 -0.519774 -0.000200
87 O 2 3.228080 3.228391 -0.456471 -0.000310
88 Cu 1 5.391826 5.389575 0.218599 0.002251
89 Cu 1 5.423739 5.422609 0.153652 0.001130
90 Cu 1 5.390143 5.388366 0.221491 0.001778
91 O 2 3.238772 3.235886 -0.474658 0.002886
92 Cu 1 5.324816 5.314228 0.360955 0.010588
93 Cu 1 5.370780 5.368110 0.261110 0.002669
94 Cu 1 5.367980 5.366339 0.265680 0.001641
95 Cu 1 5.375226 5.373606 0.251169 0.001620
96 O 2 3.219061 3.219297 -0.438358 -0.000236
97 Cu 1 5.413824 5.413104 0.173072 0.000719
98 Cu 1 5.418578 5.417455 0.163967 0.001123
99 Cu 1 5.420030 5.419016 0.160953 0.001014
100 O 2 3.241165 3.238298 -0.479463 0.002866
101 Cu 1 5.300345 5.296786 0.402869 0.003560
102 Cu 1 5.395468 5.394985 0.209547 0.000484
103 Cu 1 5.396865 5.395642 0.207493 0.001223
104 Cu 1 5.393970 5.393430 0.212599 0.000540
105 O 2 3.232021 3.232406 -0.464427 -0.000385
106 Cu 1 5.400198 5.399398 0.200404 0.000800
107 O 2 3.261808 3.261808 -0.523616 0.000000
108 O 2 3.245996 3.246413 -0.492409 -0.000417
109 Cu 1 5.300442 5.297251 0.402307 0.003190
110 Cu 1 5.400559 5.399859 0.199582 0.000700
111 Cu 1 5.394333 5.393809 0.211858 0.000523
112 Cu 1 5.405616 5.404634 0.189750 0.000983
113 O 2 3.230455 3.230779 -0.461233 -0.000324
114 Cu 1 5.393804 5.393258 0.212938 0.000546
115 O 2 3.239829 3.239802 -0.479631 0.000026
116 O 2 3.230686 3.230838 -0.461523 -0.000152
117 Cu 1 5.390629 5.389317 0.220054 0.001312
118 Cu 1 5.391594 5.390288 0.218119 0.001306
119 Cu 1 5.421144 5.420252 0.158604 0.000891
120 O 2 3.238995 3.236765 -0.475760 0.002230
121 Cu 1 5.403712 5.402990 0.193297 0.000722
122 O 2 3.262327 3.262408 -0.524735 -0.000081
123 O 2 3.227150 3.227311 -0.454461 -0.000161
124 Cu 1 5.410754 5.410145 0.179101 0.000610
125 Cu 1 5.410608 5.409973 0.179419 0.000635
126 Cu 1 5.411151 5.410230 0.178619 0.000921
127 O 2 3.244105 3.241132 -0.485238 0.002973
128 Cu 1 5.310987 5.306758 0.382255 0.004230
129 Cu 1 5.372266 5.371418 0.256316 0.000848
130 Cu 1 5.369807 5.368900 0.261294 0.000907
131 Cu 1 5.385944 5.384907 0.229149 0.001036
132 O 2 3.223580 3.224280 -0.447860 -0.000699
133 O 2 3.250000 3.250349 -0.500349 -0.000349
134 Cu 1 5.390082 5.388809 0.221108 0.001273
135 Cu 1 5.422430 5.421240 0.156330 0.001190
136 Cu 1 5.389777 5.388220 0.222002 0.001557
137 O 2 3.239346 3.236492 -0.475838 0.002854
138 Cu 1 5.309926 5.305624 0.384451 0.004302
139 Cu 1 5.370794 5.369668 0.259538 0.001126
140 Cu 1 5.382677 5.381716 0.235607 0.000962
141 Cu 1 5.372513 5.371525 0.255962 0.000989
142 O 2 3.224514 3.225020 -0.449535 -0.000506
143 Cu 1 5.394745 5.394235 0.211020 0.000510
144 O 2 3.235937 3.235862 -0.471799 0.000075
145 Cu 1 5.321754 5.313539 0.364707 0.008215
146 Cu 1 5.382009 5.380958 0.237033 0.001051
147 Cu 1 5.371262 5.369047 0.259690 0.002215
148 Cu 1 5.374942 5.373283 0.251775 0.001659
149 O 2 3.231160 3.231364 -0.462523 -0.000204
150 Cu 1 5.395013 5.394497 0.210490 0.000517
151 O 2 3.259462 3.259296 -0.518758 0.000166
152 O 2 3.253786 3.253667 -0.507453 0.000119
153 Cu 1 5.396982 5.394836 0.208182 0.002146
154 Cu 1 5.385669 5.381379 0.232952 0.004290
155 Cu 1 5.398182 5.396234 0.205584 0.001949
156 O 2 3.237062 3.233735 -0.470798 0.003327
157 Cu 1 5.392430 5.391704 0.215866 0.000726
158 O 2 3.260360 3.260343 -0.520703 0.000017
159 O 2 3.229686 3.229872 -0.459558 -0.000186
160 Cu 1 5.423337 5.422425 0.154238 0.000912
161 Cu 1 5.389012 5.387837 0.223151 0.001176
162 Cu 1 5.389794 5.388726 0.221480 0.001069
163 O 2 3.239144 3.236841 -0.475984 0.002303
164 Cu 1 5.323658 5.317566 0.358776 0.006092
165 Cu 1 5.365859 5.364720 0.269422 0.001139
166 Cu 1 5.365371 5.363846 0.270783 0.001525
167 Cu 1 5.374304 5.373100 0.252596 0.001204
168 O 2 3.220209 3.220883 -0.441092 -0.000675
169 O 2 3.254729 3.255107 -0.509836 -0.000378
170 Cu 1 5.423269 5.421927 0.154803 0.001342
171 Cu 1 5.390059 5.388835 0.221106 0.001224
172 Cu 1 5.390064 5.388183 0.221752 0.001881
173 O 2 3.239309 3.236251 -0.475561 0.003058
174 Cu 1 5.309981 5.306471 0.383548 0.003510
175 Cu 1 5.385165 5.384681 0.230154 0.000484
176 Cu 1 5.371412 5.370580 0.258008 0.000831
177 Cu 1 5.371362 5.370415 0.258223 0.000947
178 O 2 3.221988 3.222392 -0.444380 -0.000404
179 Cu 1 5.400916 5.400446 0.198638 0.000470
180 O 2 3.236651 3.236701 -0.473353 -0.000050
181 Cu 1 5.400239 5.397572 0.202189 0.002667
182 Cu 1 5.399905 5.396379 0.203716 0.003526
183 Cu 1 5.385601 5.380199 0.234200 0.005403
184 O 2 3.236854 3.232295 -0.469149 0.004559
185 Cu 1 5.324033 5.315524 0.360444 0.008509
186 Cu 1 5.367100 5.365504 0.267396 0.001596
187 Cu 1 5.374013 5.372515 0.253472 0.001498
188 Cu 1 5.365390 5.362589 0.272021 0.002801
189 O 2 3.219816 3.220458 -0.440274 -0.000642
190 Cu 1 5.394060 5.391486 0.214454 0.002575
191 O 2 3.236181 3.236362 -0.472543 -0.000181
192 O 2 3.237501 3.237359 -0.474860 0.000142
193 Cu 1 5.368694 5.367349 0.263957 0.001345
194 Cu 1 5.346680 5.345113 0.308207 0.001567
195 Cu 1 5.396934 5.395904 0.207161 0.001030
196 O 2 3.231286 3.229473 -0.460759 0.001813
197 Cu 1 5.398192 5.397651 0.204158 0.000541
198 Cu 1 5.393699 5.393638 0.212662 0.000061
199 Cu 1 5.390764 5.390658 0.218578 0.000106
200 Cu 1 5.369080 5.368837 0.262083 0.000243
201 O 2 3.248301 3.247694 -0.495995 0.000607
202 Cu 1 5.333593 5.332980 0.333427 0.000613
203 O 2 3.231847 3.238387 -0.470234 -0.006540
204 O 2 3.169636 3.314739 -0.484374 -0.145103
205 Cu 1 5.401211 5.400919 0.197869 0.000292
206 Cu 1 5.412094 5.412070 0.175836 0.000024
207 Cu 1 5.373955 5.373414 0.252631 0.000541
208 Cu 1 5.404237 5.404118 0.191645 0.000120
209 O 2 3.232715 3.232360 -0.465075 0.000355
210 Cu 1 5.344000 5.343656 0.312344 0.000344
211 O 2 3.233845 3.233896 -0.467741 -0.000051
212 O 2 3.246796 3.244396 -0.491192 0.002400
213 Cu 1 5.360989 5.360793 0.278218 0.000196
214 Cu 1 5.396861 5.396874 0.206266 -0.000013
215 Cu 1 5.389759 5.389499 0.220742 0.000260
216 O 2 3.225130 3.224190 -0.449320 0.000940
217 Cu 1 5.305071 5.305304 0.389626 -0.000233
218 O 2 3.231331 3.239777 -0.471107 -0.008446
219 O 2 3.244542 3.242787 -0.487329 0.001755
220 Cu 1 5.355851 5.355740 0.288408 0.000111
221 Cu 1 5.392540 5.392546 0.214914 -0.000006
222 Cu 1 5.398254 5.397893 0.203853 0.000361
223 O 2 3.224088 3.223726 -0.447814 0.000362
224 Cu 1 5.383431 5.384191 0.232378 -0.000760
225 Cu 1 5.373330 5.377141 0.249530 -0.003811
226 Cu 1 5.397465 5.397899 0.204636 -0.000434
227 Cu 1 5.369060 5.369123 0.261817 -0.000062
228 O 2 3.250572 3.253508 -0.504080 -0.002936
229 O 2 3.217588 3.286373 -0.503961 -0.068785
230 Cu 1 5.387261 5.386503 0.226236 0.000757
231 Cu 1 5.345263 5.344713 0.310024 0.000550
232 Cu 1 5.368116 5.367986 0.263898 0.000130
233 O 2 3.220916 3.218380 -0.439296 0.002536
234 Cu 1 5.400287 5.401191 0.198522 -0.000904
235 Cu 1 5.375099 5.383603 0.241298 -0.008504
236 Cu 1 5.364442 5.364377 0.271181 0.000065
237 Cu 1 5.383374 5.383408 0.233219 -0.000034
238 O 2 3.249892 3.251371 -0.501263 -0.001479
239 Cu 1 5.356585 5.356479 0.286936 0.000106
240 O 2 3.243820 3.246679 -0.490499 -0.002859
241 Cu 1 5.394292 5.393510 0.212197 0.000782
242 Cu 1 5.364954 5.364639 0.270407 0.000315
243 Cu 1 5.394631 5.394330 0.211040 0.000301
244 Cu 1 5.392994 5.392743 0.214264 0.000251
245 O 2 3.239518 3.239195 -0.478713 0.000323
246 Cu 1 5.369212 5.368713 0.262075 0.000499
247 O 2 3.235024 3.234670 -0.469694 0.000354
248 O 2 3.242512 3.241900 -0.484412 0.000612
249 Cu 1 5.370847 5.370134 0.259020 0.000713
250 Cu 1 5.383956 5.382976 0.233068 0.000981
251 Cu 1 5.347625 5.347129 0.305247 0.000496
252 O 2 3.223544 3.222236 -0.445781 0.001308
253 Cu 1 5.342441 5.342084 0.315474 0.000357
254 O 2 3.229467 3.229005 -0.458472 0.000462
255 O 2 3.240905 3.239254 -0.480159 0.001651
256 Cu 1 5.360855 5.360697 0.278448 0.000158
257 Cu 1 5.352950 5.352654 0.294396 0.000296
258 Cu 1 5.370770 5.370150 0.259081 0.000620
259 O 2 3.217504 3.217016 -0.434519 0.000488
260 Cu 1 5.391360 5.391289 0.217351 0.000072
261 Cu 1 5.394890 5.394697 0.210413 0.000194
262 Cu 1 5.384039 5.383775 0.232187 0.000264
263 Cu 1 5.392872 5.392812 0.214316 0.000060
264 O 2 3.241659 3.241336 -0.482995 0.000323
265 O 2 3.236031 3.235663 -0.471694 0.000368
266 Cu 1 5.405534 5.405516 0.188950 0.000019
267 Cu 1 5.343129 5.342331 0.314540 0.000798
268 Cu 1 5.362936 5.362214 0.274850 0.000722
269 O 2 3.222077 3.221716 -0.443793 0.000361
270 Cu 1 5.389894 5.389738 0.220367 0.000156
271 Cu 1 5.372985 5.372912 0.254102 0.000073
272 Cu 1 5.355035 5.354776 0.290189 0.000259
273 Cu 1 5.376887 5.376792 0.246321 0.000095
274 O 2 3.240224 3.240233 -0.480457 -0.000008
275 Cu 1 5.361434 5.361420 0.277147 0.000014
276 O 2 3.226976 3.226945 -0.453921 0.000031
277 Cu 1 5.394281 5.393452 0.212267 0.000829
278 Cu 1 5.352909 5.352145 0.294946 0.000764
279 Cu 1 5.386225 5.385293 0.228482 0.000932
280 O 2 3.226571 3.225316 -0.451887 0.001254
281 Cu 1 5.398201 5.397946 0.203853 0.000255
282 Cu 1 5.357462 5.357034 0.285503 0.000428
283 Cu 1 5.391226 5.391198 0.217577 0.000028
284 Cu 1 5.409588 5.409321 0.181091 0.000268
285 O 2 3.233461 3.233111 -0.466572 0.000351
286 Cu 1 5.361085 5.360915 0.278000 0.000170
287 O 2 3.223047 3.222818 -0.445865 0.000229
288 O 2 3.246671 3.246361 -0.493032 0.000310
289 Cu 1 5.348927 5.348543 0.302530 0.000384
290 O 2 3.234223 3.234578 -0.468801 -0.000355
291 O 2 3.239444 3.235767 -0.475210 0.003677
292 Cu 1 5.373254 5.373244 0.253502 0.000010
293 Cu 1 5.349419 5.349153 0.301427 0.000266
294 Cu 1 5.396822 5.396374 0.206803 0.000448
295 O 2 3.223739 3.223176 -0.446915 0.000564
296 Cu 1 5.401009 5.400578 0.198413 0.000431
297 Cu 1 5.384971 5.384831 0.230198 0.000140
298 Cu 1 5.374806 5.374623 0.250571 0.000184
299 Cu 1 5.379208 5.379032 0.241760 0.000175
300 O 2 3.251571 3.251141 -0.502712 0.000429
301 O 2 3.241266 3.239636 -0.480902 0.001629
302 Cu 1 5.371287 5.370500 0.258213 0.000787
303 Cu 1 5.339547 5.339230 0.321223 0.000317
304 Cu 1 5.359173 5.359010 0.281817 0.000162
305 O 2 3.222843 3.222380 -0.445222 0.000463
306 Cu 1 5.393276 5.393069 0.213655 0.000207
307 Cu 1 5.395392 5.395254 0.209354 0.000137
308 Cu 1 5.373243 5.373058 0.253699 0.000185
309 Cu 1 5.367876 5.367582 0.264542 0.000293
310 O 2 3.240692 3.240551 -0.481243 0.000141
311 Cu 1 5.352333 5.352190 0.295477 0.000144
312 O 2 3.230685 3.230704 -0.461389 -0.000018
313 Cu 1 5.383272 5.382907 0.233822 0.000365
314 Cu 1 5.342792 5.342195 0.315013 0.000597
315 Cu 1 5.374584 5.374218 0.251198 0.000366
316 O 2 3.218120 3.217033 -0.435153 0.001087
317 Cu 1 5.397907 5.397496 0.204597 0.000411
318 Cu 1 5.368131 5.367828 0.264041 0.000303
319 Cu 1 5.388392 5.388086 0.223522 0.000306
320 Cu 1 5.380755 5.380494 0.238751 0.000261
321 O 2 3.240163 3.240048 -0.480212 0.000115
322 Cu 1 5.377645 5.377296 0.245059 0.000349
323 O 2 3.228812 3.228667 -0.457480 0.000145
324 O 2 3.243533 3.243106 -0.486639 0.000427
325 Cu 1 5.384371 5.383911 0.231717 0.000460
326 Cu 1 5.377807 5.377501 0.244691 0.000306
327 Cu 1 5.385624 5.385296 0.229081 0.000328
328 Cu 1 5.380056 5.379912 0.240032 0.000143
329 O 2 3.248484 3.248323 -0.496807 0.000161
330 Cu 1 5.329817 5.329301 0.340883 0.000516
331 O 2 3.229766 3.229698 -0.459464 0.000068
332 O 2 3.241519 3.240968 -0.482487 0.000551
333 Cu 1 5.392642 5.393502 0.213856 -0.000860
334 Cu 1 5.398972 5.398503 0.202525 0.000468
335 Cu 1 5.388699 5.387890 0.223411 0.000809
336 O 2 3.225942 3.225120 -0.451061 0.000822
337 O 2 3.252149 3.252862 -0.505010 -0.000713
338 Cu 1 5.381210 5.380683 0.238107 0.000527
339 Cu 1 5.383109 5.382371 0.234520 0.000738
340 Cu 1 5.388887 5.389168 0.221945 -0.000280
341 O 2 3.228018 3.226503 -0.454521 0.001515
342 Cu 1 5.391549 5.392434 0.216017 -0.000886
343 Cu 1 5.362772 5.362836 0.274392 -0.000065
344 Cu 1 5.371140 5.379042 0.249819 -0.007902
345 Cu 1 5.387313 5.387120 0.225566 0.000193
346 O 2 3.250651 3.251787 -0.502438 -0.001137
347 Cu 1 5.347462 5.347133 0.305405 0.000329
348 O 2 3.247559 3.248564 -0.496123 -0.001004
349 Cu 1 5.385580 5.385242 0.229179 0.000338
350 Cu 1 5.387148 5.386952 0.225900 0.000196
351 Cu 1 5.401255 5.400723 0.198022 0.000532
352 O 2 3.225365 3.224496 -0.449861 0.000869
353 Cu 1 5.394630 5.394467 0.210902 0.000163
354 Cu 1 5.381194 5.381012 0.237795 0.000182
355 Cu 1 5.387723 5.387657 0.224619 0.000066
356 Cu 1 5.385887 5.385744 0.228369 0.000143
357 O 2 3.244646 3.244550 -0.489195 0.000096
358 Cu 1 5.360308 5.360305 0.279387 0.000003
359 O 2 3.240628 3.240218 -0.480846 0.000410
360 O 2 3.246168 3.245739 -0.491907 0.000429
361 Cu 1 5.381439 5.381853 0.236708 -0.000414
362 Cu 1 5.360871 5.360724 0.278405 0.000146
363 Cu 1 5.381907 5.381859 0.236234 0.000047
364 Cu 1 5.378822 5.381619 0.239560 -0.002797
365 O 2 3.245581 3.245856 -0.491437 -0.000275
366 Cu 1 5.356920 5.356714 0.286366 0.000207
367 O 2 3.228735 3.228578 -0.457313 0.000157
368 O 2 3.246027 3.245653 -0.491680 0.000374
369 Cu 1 5.395879 5.395055 0.209065 0.000824
370 Cu 1 5.368037 5.381785 0.250178 -0.013748
371 Cu 1 5.391949 5.391780 0.216271 0.000170
372 O 2 3.213528 3.228179 -0.441707 -0.014651
373 Cu 1 5.355535 5.355343 0.289122 0.000192
374 O 2 3.232489 3.231137 -0.463625 0.001352
375 O 2 3.237986 3.237424 -0.475410 0.000562
376 Cu 1 5.391293 5.391000 0.217707 0.000294
377 Cu 1 5.386541 5.388279 0.225180 -0.001738
378 Cu 1 5.381765 5.384207 0.234028 -0.002443
379 O 2 3.216460 3.234668 -0.451128 -0.018208
380 Cu 1 5.387318 5.390010 0.222673 -0.002692
381 Cu 1 5.373465 5.374920 0.251614 -0.001455
382 Cu 1 5.362877 5.368958 0.268164 -0.006081
383 Cu 1 5.364544 5.379396 0.256060 -0.014852
384 O 2 3.246004 3.261300 -0.507305 -0.015296
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.003 0.530
8 Cu 1 11.000 5.499 5.492 0.008 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.001 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.002 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.737 2.733 0.004 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.690 5.688 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.007 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.005 0.541
49 O 2 6.000 2.751 2.751 0.000 0.497
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.001 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.714 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.002 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.688 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.626 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.004 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.668 0.003 -0.340
82 Cu 1 11.000 5.671 5.668 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.734 2.730 0.003 0.536
85 Cu 1 11.000 5.699 5.697 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.668 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.008 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.003 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.001 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.003 0.528
128 Cu 1 11.000 5.504 5.501 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.713 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.504 5.501 0.003 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.001 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.616 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 -0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.001 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.408
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.289
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.403
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.749
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.633 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.657 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.662 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.276
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.665 2.783 -0.119 0.552
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.326
208 Cu 1 11.000 5.689 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.732 2.730 0.002 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.001 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.001 -0.329
225 Cu 1 11.000 5.679 5.687 -0.008 -0.366
226 Cu 1 11.000 5.703 5.703 -0.001 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.681 2.737 -0.055 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.678 5.678 0.000 -0.357
235 Cu 1 11.000 5.679 5.697 -0.018 -0.376
236 Cu 1 11.000 5.658 5.658 -0.000 -0.316
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.670 -0.001 0.661
239 Cu 1 11.000 5.639 5.639 0.000 -0.279
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.345
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.285
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.641
255 O 2 6.000 2.722 2.721 0.002 0.557
256 Cu 1 11.000 5.656 5.656 0.000 -0.311
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.001 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.434
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.735 2.735 0.000 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.360
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.001 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 -0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.683 5.682 0.000 -0.365
299 Cu 1 11.000 5.664 5.664 0.000 -0.328
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.720 0.001 0.559
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.733 0.000 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.661 5.660 0.000 -0.321
328 Cu 1 11.000 5.667 5.667 0.000 -0.335
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 -0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.645 2.644 0.001 0.710
337 O 2 6.000 2.734 2.734 -0.000 0.532
338 Cu 1 11.000 5.672 5.671 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.643 0.001 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.674 5.691 -0.017 -0.364
345 Cu 1 11.000 5.704 5.704 0.000 -0.408
346 O 2 6.000 2.674 2.675 -0.001 0.651
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 0.000 -0.336
350 Cu 1 11.000 5.667 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.000 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.658
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.661 0.000 -0.323
363 Cu 1 11.000 5.684 5.684 0.000 -0.368
364 Cu 1 11.000 5.669 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 -0.000 0.664
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.706 5.725 -0.019 -0.431
371 Cu 1 11.000 5.681 5.681 -0.000 -0.362
372 O 2 6.000 2.642 2.652 -0.010 0.706
373 Cu 1 11.000 5.667 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.533
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.358
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.650 -0.012 0.713
380 Cu 1 11.000 5.667 5.670 -0.002 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.011 -0.366
383 Cu 1 11.000 5.676 5.702 -0.026 -0.378
384 O 2 6.000 2.661 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355255254671647
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -14338.3552552547
Real energy change = 0.0003172992
Predicted change in energy = -0.0000177536
Scaling factor = 0.0939775871
Step size = 0.0083237502
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 201.941
Convergence check :
Max. step size = 0.0083237502
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0005362543
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0009453010
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000687175
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.2 0.00003488 -14338.3492541515 -1.43E+04
2 OT DIIS 0.15E+00 13.3 0.00002232 -14338.3530907780 -3.84E-03
3 OT DIIS 0.15E+00 13.4 0.00001083 -14338.3552837222 -2.19E-03
4 OT DIIS 0.15E+00 13.3 0.00000419 -14338.3556365992 -3.53E-04
5 OT DIIS 0.15E+00 13.2 0.00000289 -14338.3555346966 1.02E-04
6 OT DIIS 0.15E+00 13.3 0.00000180 -14338.3553758656 1.59E-04
7 OT DIIS 0.15E+00 13.3 0.00000090 -14338.3551574984 2.18E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -3583.9994982992 0.0005017008
Core density on regular grids: 3583.9999684881 -0.0000315119
Total charge density on r-space grids: 0.0004701889
Total charge density g-space grids: 0.0004701889
Overlap energy of the core charge distribution: 0.00002157883093
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41272796807243
Hartree energy: 2744.84847006734117
Exchange-correlation energy: -2443.36977724256712
Dispersion energy: -2.74301592359838
DFT+U energy: 19.96086553830133
Total energy: -14338.35515749840124
Integrated absolute spin density : 0.8526890983
Ideal and single determinant S**2 : 0.000000 0.277884
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410885 5.408776 0.180339 0.002108
2 O 2 3.279970 3.280849 -0.560819 -0.000879
3 O 2 3.258731 3.259664 -0.518395 -0.000932
4 Cu 1 5.418487 5.417421 0.164092 0.001066
5 Cu 1 5.420455 5.419203 0.160343 0.001252
6 Cu 1 5.413836 5.413183 0.172981 0.000653
7 O 2 3.241318 3.238378 -0.479697 0.002940
8 Cu 1 5.321387 5.310981 0.367631 0.010406
9 Cu 1 5.376918 5.374942 0.248140 0.001976
10 Cu 1 5.383273 5.380918 0.235809 0.002356
11 Cu 1 5.393178 5.391906 0.214916 0.001272
12 O 2 3.227642 3.227798 -0.455441 -0.000156
13 O 2 3.263610 3.264157 -0.527767 -0.000546
14 Cu 1 5.418493 5.417923 0.163583 0.000570
15 Cu 1 5.415620 5.415134 0.169246 0.000486
16 Cu 1 5.414853 5.414197 0.170950 0.000657
17 O 2 3.241468 3.239757 -0.481226 0.001711
18 Cu 1 5.301591 5.299233 0.399176 0.002359
19 Cu 1 5.399413 5.398783 0.201805 0.000630
20 Cu 1 5.391566 5.391188 0.217247 0.000378
21 Cu 1 5.393789 5.393368 0.212843 0.000421
22 O 2 3.232713 3.232937 -0.465649 -0.000224
23 Cu 1 5.401204 5.400512 0.198284 0.000693
24 O 2 3.260305 3.260323 -0.520628 -0.000019
25 Cu 1 5.418807 5.417066 0.164127 0.001741
26 Cu 1 5.416009 5.414981 0.169011 0.001028
27 Cu 1 5.420424 5.418239 0.161337 0.002185
28 O 2 3.241305 3.237336 -0.478641 0.003969
29 Cu 1 5.302008 5.298213 0.399779 0.003795
30 Cu 1 5.406565 5.405503 0.187932 0.001062
31 Cu 1 5.387590 5.387119 0.225291 0.000470
32 Cu 1 5.395686 5.394907 0.209407 0.000778
33 O 2 3.231403 3.231751 -0.463154 -0.000348
34 Cu 1 5.398957 5.398243 0.202801 0.000714
35 O 2 3.261802 3.261704 -0.523507 0.000098
36 O 2 3.252316 3.252583 -0.504898 -0.000267
37 Cu 1 5.323718 5.307275 0.369006 0.016443
38 Cu 1 5.393786 5.390737 0.215477 0.003049
39 Cu 1 5.391634 5.389311 0.219056 0.002323
40 Cu 1 5.388373 5.384769 0.226858 0.003604
41 O 2 3.224366 3.225055 -0.449422 -0.000689
42 Cu 1 5.407715 5.406725 0.185560 0.000989
43 O 2 3.260811 3.260908 -0.521719 -0.000097
44 O 2 3.245665 3.245514 -0.491178 0.000151
45 Cu 1 5.386681 5.380567 0.232752 0.006114
46 Cu 1 5.401945 5.398096 0.199959 0.003849
47 Cu 1 5.398209 5.394508 0.207283 0.003701
48 O 2 3.236353 3.232211 -0.468564 0.004142
49 O 2 3.256639 3.257141 -0.513779 -0.000502
50 Cu 1 5.415283 5.414737 0.169980 0.000546
51 Cu 1 5.419232 5.418514 0.162254 0.000717
52 Cu 1 5.415497 5.414931 0.169572 0.000566
53 O 2 3.241276 3.239522 -0.480797 0.001754
54 Cu 1 5.300514 5.297218 0.402268 0.003296
55 Cu 1 5.401155 5.400506 0.198339 0.000648
56 Cu 1 5.408914 5.407977 0.183110 0.000937
57 Cu 1 5.395028 5.394401 0.210571 0.000626
58 O 2 3.230756 3.231020 -0.461776 -0.000265
59 Cu 1 5.396152 5.394864 0.208984 0.001288
60 O 2 3.260936 3.261105 -0.522041 -0.000169
61 Cu 1 5.416517 5.415783 0.167700 0.000734
62 Cu 1 5.415940 5.415286 0.168774 0.000653
63 Cu 1 5.419201 5.418275 0.162523 0.000926
64 O 2 3.241098 3.239146 -0.480244 0.001952
65 Cu 1 5.292145 5.289305 0.418550 0.002841
66 Cu 1 5.408223 5.407626 0.184151 0.000597
67 Cu 1 5.403924 5.403250 0.192826 0.000673
68 Cu 1 5.405531 5.404909 0.189560 0.000621
69 O 2 3.223252 3.223571 -0.446823 -0.000319
70 Cu 1 5.394357 5.393897 0.211747 0.000460
71 O 2 3.240190 3.240131 -0.480321 0.000059
72 O 2 3.229281 3.229451 -0.458732 -0.000170
73 Cu 1 5.300269 5.294783 0.404948 0.005486
74 Cu 1 5.403661 5.402524 0.193815 0.001136
75 Cu 1 5.395352 5.394415 0.210233 0.000937
76 Cu 1 5.405688 5.404458 0.189854 0.001230
77 O 2 3.229723 3.230188 -0.459911 -0.000466
78 Cu 1 5.388992 5.388181 0.222827 0.000811
79 O 2 3.239806 3.239766 -0.479572 0.000040
80 O 2 3.228162 3.228285 -0.456448 -0.000123
81 Cu 1 5.391445 5.388591 0.219964 0.002855
82 Cu 1 5.390270 5.388393 0.221336 0.001877
83 Cu 1 5.423071 5.421824 0.155105 0.001247
84 O 2 3.238983 3.235950 -0.474934 0.003033
85 Cu 1 5.397465 5.395821 0.206714 0.001645
86 O 2 3.259806 3.260002 -0.519809 -0.000196
87 O 2 3.228098 3.228407 -0.456505 -0.000309
88 Cu 1 5.391794 5.389589 0.218617 0.002205
89 Cu 1 5.423739 5.422626 0.153635 0.001112
90 Cu 1 5.390097 5.388368 0.221535 0.001729
91 O 2 3.238767 3.235907 -0.474674 0.002860
92 Cu 1 5.324639 5.314233 0.361128 0.010405
93 Cu 1 5.370762 5.368147 0.261090 0.002615
94 Cu 1 5.368033 5.366410 0.265557 0.001623
95 Cu 1 5.375264 5.373662 0.251074 0.001602
96 O 2 3.219076 3.219280 -0.438356 -0.000204
97 Cu 1 5.413818 5.413104 0.173078 0.000714
98 Cu 1 5.418575 5.417464 0.163961 0.001112
99 Cu 1 5.420021 5.419003 0.160976 0.001018
100 O 2 3.241162 3.238292 -0.479454 0.002870
101 Cu 1 5.300332 5.296813 0.402854 0.003519
102 Cu 1 5.395467 5.394984 0.209549 0.000483
103 Cu 1 5.396829 5.395634 0.207537 0.001194
104 Cu 1 5.393958 5.393432 0.212610 0.000526
105 O 2 3.232034 3.232416 -0.464450 -0.000382
106 Cu 1 5.400199 5.399406 0.200394 0.000793
107 O 2 3.261817 3.261808 -0.523626 0.000009
108 O 2 3.246005 3.246408 -0.492413 -0.000403
109 Cu 1 5.300452 5.297271 0.402277 0.003180
110 Cu 1 5.400544 5.399853 0.199604 0.000691
111 Cu 1 5.394329 5.393801 0.211870 0.000528
112 Cu 1 5.405604 5.404651 0.189746 0.000953
113 O 2 3.230458 3.230773 -0.461231 -0.000314
114 Cu 1 5.393799 5.393258 0.212943 0.000542
115 O 2 3.239833 3.239806 -0.479639 0.000027
116 O 2 3.230692 3.230837 -0.461530 -0.000145
117 Cu 1 5.390622 5.389317 0.220062 0.001305
118 Cu 1 5.391598 5.390276 0.218126 0.001322
119 Cu 1 5.421129 5.420235 0.158636 0.000894
120 O 2 3.239003 3.236759 -0.475762 0.002244
121 Cu 1 5.403682 5.402972 0.193346 0.000710
122 O 2 3.262328 3.262401 -0.524729 -0.000073
123 O 2 3.227188 3.227342 -0.454530 -0.000155
124 Cu 1 5.410718 5.410124 0.179158 0.000594
125 Cu 1 5.410589 5.409973 0.179438 0.000615
126 Cu 1 5.411123 5.410227 0.178650 0.000896
127 O 2 3.244070 3.241189 -0.485259 0.002880
128 Cu 1 5.311019 5.306856 0.382125 0.004163
129 Cu 1 5.372207 5.371374 0.256419 0.000833
130 Cu 1 5.369748 5.368863 0.261389 0.000885
131 Cu 1 5.385896 5.384872 0.229232 0.001024
132 O 2 3.223544 3.224250 -0.447794 -0.000706
133 O 2 3.249984 3.250328 -0.500313 -0.000344
134 Cu 1 5.390057 5.388815 0.221128 0.001242
135 Cu 1 5.422412 5.421253 0.156336 0.001159
136 Cu 1 5.389748 5.388225 0.222027 0.001523
137 O 2 3.239326 3.236522 -0.475848 0.002805
138 Cu 1 5.309834 5.305652 0.384514 0.004182
139 Cu 1 5.370728 5.369628 0.259645 0.001100
140 Cu 1 5.382650 5.381732 0.235618 0.000919
141 Cu 1 5.372477 5.371519 0.256005 0.000958
142 O 2 3.224515 3.225032 -0.449546 -0.000517
143 Cu 1 5.394753 5.394193 0.211054 0.000561
144 O 2 3.235921 3.235856 -0.471778 0.000065
145 Cu 1 5.321800 5.313563 0.364637 0.008238
146 Cu 1 5.381990 5.380921 0.237089 0.001070
147 Cu 1 5.371255 5.369055 0.259690 0.002200
148 Cu 1 5.374927 5.373262 0.251811 0.001666
149 O 2 3.231152 3.231354 -0.462507 -0.000202
150 Cu 1 5.394996 5.394486 0.210519 0.000510
151 O 2 3.259467 3.259311 -0.518778 0.000155
152 O 2 3.253795 3.253674 -0.507469 0.000121
153 Cu 1 5.396997 5.394829 0.208175 0.002168
154 Cu 1 5.385685 5.381362 0.232953 0.004323
155 Cu 1 5.398198 5.396230 0.205572 0.001968
156 O 2 3.237057 3.233736 -0.470792 0.003321
157 Cu 1 5.392456 5.391728 0.215816 0.000728
158 O 2 3.260365 3.260347 -0.520712 0.000018
159 O 2 3.229685 3.229874 -0.459559 -0.000188
160 Cu 1 5.423344 5.422422 0.154234 0.000922
161 Cu 1 5.389009 5.387824 0.223167 0.001185
162 Cu 1 5.389783 5.388713 0.221504 0.001070
163 O 2 3.239143 3.236847 -0.475990 0.002296
164 Cu 1 5.323750 5.317516 0.358734 0.006234
165 Cu 1 5.365837 5.364691 0.269472 0.001145
166 Cu 1 5.365393 5.363845 0.270762 0.001547
167 Cu 1 5.374285 5.373086 0.252629 0.001199
168 O 2 3.220197 3.220898 -0.441095 -0.000702
169 O 2 3.254736 3.255079 -0.509816 -0.000343
170 Cu 1 5.423257 5.421938 0.154805 0.001318
171 Cu 1 5.390036 5.388834 0.221130 0.001201
172 Cu 1 5.390030 5.388190 0.221779 0.001840
173 O 2 3.239277 3.236297 -0.475574 0.002981
174 Cu 1 5.309967 5.306502 0.383532 0.003465
175 Cu 1 5.385149 5.384671 0.230180 0.000477
176 Cu 1 5.371389 5.370573 0.258038 0.000816
177 Cu 1 5.371326 5.370400 0.258274 0.000926
178 O 2 3.221997 3.222396 -0.444393 -0.000400
179 Cu 1 5.401018 5.400494 0.198488 0.000524
180 O 2 3.236658 3.236718 -0.473375 -0.000060
181 Cu 1 5.400223 5.397576 0.202202 0.002647
182 Cu 1 5.399877 5.396396 0.203727 0.003480
183 Cu 1 5.385586 5.380210 0.234203 0.005376
184 O 2 3.236840 3.232317 -0.469157 0.004524
185 Cu 1 5.323929 5.315581 0.360489 0.008348
186 Cu 1 5.367053 5.365469 0.267478 0.001584
187 Cu 1 5.373981 5.372540 0.253479 0.001442
188 Cu 1 5.365350 5.362572 0.272079 0.002778
189 O 2 3.219833 3.220469 -0.440302 -0.000637
190 Cu 1 5.393990 5.391537 0.214473 0.002453
191 O 2 3.236207 3.236364 -0.472570 -0.000157
192 O 2 3.237519 3.237339 -0.474858 0.000180
193 Cu 1 5.368692 5.367328 0.263979 0.001364
194 Cu 1 5.346646 5.345102 0.308252 0.001544
195 Cu 1 5.396938 5.395924 0.207138 0.001014
196 O 2 3.231254 3.229462 -0.460716 0.001791
197 Cu 1 5.398203 5.397658 0.204139 0.000545
198 Cu 1 5.393781 5.393713 0.212506 0.000068
199 Cu 1 5.390787 5.390694 0.218519 0.000092
200 Cu 1 5.369044 5.368786 0.262170 0.000258
201 O 2 3.248281 3.247695 -0.495976 0.000585
202 Cu 1 5.333500 5.332888 0.333612 0.000612
203 O 2 3.231826 3.238422 -0.470248 -0.006596
204 O 2 3.170458 3.314226 -0.484684 -0.143767
205 Cu 1 5.401201 5.400897 0.197902 0.000303
206 Cu 1 5.412116 5.412081 0.175804 0.000035
207 Cu 1 5.373938 5.373409 0.252653 0.000529
208 Cu 1 5.404234 5.404105 0.191661 0.000129
209 O 2 3.232700 3.232361 -0.465061 0.000338
210 Cu 1 5.344034 5.343682 0.312284 0.000352
211 O 2 3.233879 3.233919 -0.467798 -0.000040
212 O 2 3.246817 3.244536 -0.491354 0.002281
213 Cu 1 5.360978 5.360756 0.278265 0.000222
214 Cu 1 5.396849 5.396882 0.206270 -0.000033
215 Cu 1 5.389752 5.389498 0.220751 0.000254
216 O 2 3.225149 3.224180 -0.449329 0.000970
217 Cu 1 5.305115 5.305345 0.389540 -0.000230
218 O 2 3.231283 3.239766 -0.471049 -0.008483
219 O 2 3.244467 3.242935 -0.487402 0.001531
220 Cu 1 5.355861 5.355760 0.288379 0.000101
221 Cu 1 5.392529 5.392539 0.214932 -0.000010
222 Cu 1 5.398235 5.397875 0.203890 0.000361
223 O 2 3.224103 3.223721 -0.447825 0.000382
224 Cu 1 5.383441 5.384167 0.232392 -0.000726
225 Cu 1 5.373476 5.377190 0.249334 -0.003713
226 Cu 1 5.397479 5.397890 0.204631 -0.000411
227 Cu 1 5.369068 5.369114 0.261817 -0.000046
228 O 2 3.250659 3.253441 -0.504100 -0.002781
229 O 2 3.218575 3.285714 -0.504289 -0.067139
230 Cu 1 5.387242 5.386497 0.226261 0.000745
231 Cu 1 5.345257 5.344718 0.310025 0.000539
232 Cu 1 5.368081 5.367980 0.263939 0.000102
233 O 2 3.220905 3.218393 -0.439298 0.002512
234 Cu 1 5.400312 5.401181 0.198507 -0.000869
235 Cu 1 5.375128 5.383594 0.241277 -0.008466
236 Cu 1 5.364461 5.364406 0.271133 0.000055
237 Cu 1 5.383375 5.383435 0.233189 -0.000060
238 O 2 3.249896 3.251362 -0.501258 -0.001466
239 Cu 1 5.356532 5.356429 0.287039 0.000103
240 O 2 3.243791 3.246690 -0.490482 -0.002899
241 Cu 1 5.394260 5.393492 0.212248 0.000768
242 Cu 1 5.364929 5.364623 0.270448 0.000306
243 Cu 1 5.394623 5.394337 0.211040 0.000286
244 Cu 1 5.392971 5.392731 0.214298 0.000239
245 O 2 3.239520 3.239220 -0.478740 0.000300
246 Cu 1 5.369215 5.368736 0.262050 0.000479
247 O 2 3.235027 3.234639 -0.469666 0.000388
248 O 2 3.242522 3.241924 -0.484446 0.000598
249 Cu 1 5.370870 5.370182 0.258949 0.000688
250 Cu 1 5.383987 5.383021 0.232991 0.000966
251 Cu 1 5.347630 5.347155 0.305215 0.000476
252 O 2 3.223508 3.222228 -0.445736 0.001280
253 Cu 1 5.342447 5.342094 0.315458 0.000353
254 O 2 3.229485 3.229012 -0.458496 0.000473
255 O 2 3.240885 3.239316 -0.480201 0.001568
256 Cu 1 5.360864 5.360716 0.278420 0.000149
257 Cu 1 5.352915 5.352620 0.294464 0.000295
258 Cu 1 5.370735 5.370121 0.259144 0.000615
259 O 2 3.217499 3.217034 -0.434532 0.000465
260 Cu 1 5.391378 5.391294 0.217328 0.000084
261 Cu 1 5.394882 5.394688 0.210431 0.000194
262 Cu 1 5.384034 5.383781 0.232185 0.000252
263 Cu 1 5.392855 5.392803 0.214343 0.000052
264 O 2 3.241642 3.241397 -0.483039 0.000245
265 O 2 3.236167 3.235529 -0.471696 0.000639
266 Cu 1 5.405526 5.405527 0.188946 -0.000001
267 Cu 1 5.343111 5.342335 0.314554 0.000776
268 Cu 1 5.362931 5.362224 0.274845 0.000706
269 O 2 3.222060 3.221718 -0.443778 0.000342
270 Cu 1 5.389901 5.389748 0.220351 0.000153
271 Cu 1 5.372973 5.372895 0.254132 0.000078
272 Cu 1 5.355054 5.354797 0.290149 0.000257
273 Cu 1 5.376872 5.376781 0.246346 0.000091
274 O 2 3.240230 3.240231 -0.480461 -0.000002
275 Cu 1 5.361432 5.361415 0.277153 0.000017
276 O 2 3.226984 3.226933 -0.453917 0.000050
277 Cu 1 5.394258 5.393456 0.212286 0.000802
278 Cu 1 5.352940 5.352200 0.294860 0.000739
279 Cu 1 5.386300 5.385384 0.228316 0.000917
280 O 2 3.226548 3.225295 -0.451843 0.001254
281 Cu 1 5.398194 5.397939 0.203867 0.000256
282 Cu 1 5.357459 5.357044 0.285498 0.000415
283 Cu 1 5.391214 5.391196 0.217590 0.000018
284 Cu 1 5.409579 5.409311 0.181110 0.000268
285 O 2 3.233438 3.233122 -0.466560 0.000315
286 Cu 1 5.361059 5.360907 0.278034 0.000152
287 O 2 3.223044 3.222812 -0.445856 0.000232
288 O 2 3.246728 3.246321 -0.493049 0.000407
289 Cu 1 5.348959 5.348569 0.302472 0.000390
290 O 2 3.234172 3.234569 -0.468741 -0.000396
291 O 2 3.239495 3.235691 -0.475185 0.003804
292 Cu 1 5.373263 5.373241 0.253497 0.000022
293 Cu 1 5.349395 5.349131 0.301475 0.000264
294 Cu 1 5.396794 5.396360 0.206846 0.000434
295 O 2 3.223713 3.223177 -0.446890 0.000536
296 Cu 1 5.401037 5.400621 0.198342 0.000416
297 Cu 1 5.384977 5.384823 0.230199 0.000154
298 Cu 1 5.374758 5.374636 0.250606 0.000121
299 Cu 1 5.379198 5.379020 0.241781 0.000178
300 O 2 3.251582 3.251144 -0.502726 0.000437
301 O 2 3.241286 3.239588 -0.480874 0.001697
302 Cu 1 5.371272 5.370504 0.258225 0.000768
303 Cu 1 5.339518 5.339203 0.321279 0.000316
304 Cu 1 5.359172 5.359000 0.281828 0.000172
305 O 2 3.222849 3.222391 -0.445240 0.000458
306 Cu 1 5.393276 5.393062 0.213662 0.000214
307 Cu 1 5.395397 5.395266 0.209337 0.000131
308 Cu 1 5.373223 5.373032 0.253746 0.000191
309 Cu 1 5.367878 5.367594 0.264528 0.000284
310 O 2 3.240694 3.240561 -0.481255 0.000133
311 Cu 1 5.352353 5.352215 0.295433 0.000138
312 O 2 3.230683 3.230697 -0.461380 -0.000014
313 Cu 1 5.383276 5.382911 0.233813 0.000364
314 Cu 1 5.342718 5.342123 0.315159 0.000595
315 Cu 1 5.374661 5.374328 0.251011 0.000334
316 O 2 3.218149 3.217099 -0.435248 0.001050
317 Cu 1 5.397955 5.397551 0.204494 0.000403
318 Cu 1 5.368122 5.367838 0.264040 0.000283
319 Cu 1 5.388348 5.388047 0.223605 0.000302
320 Cu 1 5.380736 5.380484 0.238780 0.000252
321 O 2 3.240191 3.240069 -0.480261 0.000122
322 Cu 1 5.377634 5.377297 0.245068 0.000337
323 O 2 3.228803 3.228673 -0.457476 0.000131
324 O 2 3.243535 3.243056 -0.486591 0.000480
325 Cu 1 5.384432 5.383981 0.231587 0.000451
326 Cu 1 5.377785 5.377475 0.244740 0.000310
327 Cu 1 5.385629 5.385302 0.229069 0.000327
328 Cu 1 5.379963 5.379862 0.240175 0.000101
329 O 2 3.248483 3.248307 -0.496790 0.000175
330 Cu 1 5.329785 5.329288 0.340927 0.000496
331 O 2 3.229732 3.229672 -0.459405 0.000060
332 O 2 3.241511 3.240952 -0.482463 0.000560
333 Cu 1 5.392046 5.392942 0.215012 -0.000896
334 Cu 1 5.399079 5.398590 0.202331 0.000489
335 Cu 1 5.388820 5.388007 0.223173 0.000812
336 O 2 3.225833 3.225339 -0.451172 0.000495
337 O 2 3.251357 3.253571 -0.504928 -0.002215
338 Cu 1 5.381242 5.380691 0.238066 0.000551
339 Cu 1 5.383138 5.382401 0.234461 0.000736
340 Cu 1 5.388902 5.389163 0.221936 -0.000261
341 O 2 3.228029 3.226489 -0.454518 0.001541
342 Cu 1 5.391519 5.392333 0.216148 -0.000814
343 Cu 1 5.362810 5.362857 0.274334 -0.000047
344 Cu 1 5.371320 5.379098 0.249582 -0.007778
345 Cu 1 5.387361 5.387137 0.225502 0.000224
346 O 2 3.250685 3.251733 -0.502418 -0.001048
347 Cu 1 5.347489 5.347174 0.305337 0.000315
348 O 2 3.247594 3.248554 -0.496148 -0.000961
349 Cu 1 5.385629 5.385293 0.229078 0.000336
350 Cu 1 5.387161 5.386946 0.225893 0.000214
351 Cu 1 5.401232 5.400677 0.198090 0.000555
352 O 2 3.225359 3.224482 -0.449840 0.000877
353 Cu 1 5.394605 5.394436 0.210959 0.000169
354 Cu 1 5.381203 5.381023 0.237774 0.000180
355 Cu 1 5.387739 5.387645 0.224615 0.000094
356 Cu 1 5.385900 5.385764 0.228335 0.000136
357 O 2 3.244647 3.244568 -0.489215 0.000078
358 Cu 1 5.360304 5.360299 0.279397 0.000005
359 O 2 3.240683 3.240263 -0.480946 0.000420
360 O 2 3.246123 3.245784 -0.491907 0.000339
361 Cu 1 5.381437 5.381811 0.236751 -0.000374
362 Cu 1 5.360908 5.360742 0.278350 0.000166
363 Cu 1 5.381931 5.381887 0.236183 0.000044
364 Cu 1 5.378988 5.381657 0.239355 -0.002669
365 O 2 3.245640 3.245847 -0.491486 -0.000207
366 Cu 1 5.356914 5.356711 0.286375 0.000204
367 O 2 3.228688 3.228555 -0.457244 0.000133
368 O 2 3.246034 3.245698 -0.491733 0.000336
369 Cu 1 5.395828 5.395015 0.209157 0.000812
370 Cu 1 5.368284 5.381682 0.250033 -0.013398
371 Cu 1 5.391937 5.391744 0.216319 0.000193
372 O 2 3.213830 3.228005 -0.441835 -0.014175
373 Cu 1 5.355481 5.355273 0.289246 0.000207
374 O 2 3.232502 3.231049 -0.463551 0.001454
375 O 2 3.238007 3.237409 -0.475416 0.000598
376 Cu 1 5.391252 5.390922 0.217826 0.000331
377 Cu 1 5.386565 5.388330 0.225105 -0.001766
378 Cu 1 5.381777 5.384242 0.233981 -0.002466
379 O 2 3.216399 3.234677 -0.451076 -0.018278
380 Cu 1 5.387446 5.390022 0.222532 -0.002576
381 Cu 1 5.373513 5.374859 0.251628 -0.001346
382 Cu 1 5.363021 5.368977 0.268003 -0.005956
383 Cu 1 5.364724 5.379353 0.255923 -0.014628
384 O 2 3.246255 3.261168 -0.507422 -0.014913
# Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.003 0.530
8 Cu 1 11.000 5.499 5.492 0.008 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.001 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.002 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.004 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.690 5.688 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.005 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.001 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.001 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.004 0.011
74 Cu 1 11.000 5.684 5.683 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.668 0.003 -0.340
82 Cu 1 11.000 5.671 5.668 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.734 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.697 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.668 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.008 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.003 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.688 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.713 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.504 5.501 0.003 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.705 0.001 -0.410
144 O 2 6.000 2.620 2.619 0.001 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.616 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 -0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.688 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.001 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.703 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.749
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.633 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.657 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.276
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.666 2.783 -0.117 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.326
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.732 2.730 0.002 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.001 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.001 -0.329
225 Cu 1 11.000 5.679 5.687 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.682 2.736 -0.054 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.679 5.697 -0.018 -0.376
236 Cu 1 11.000 5.658 5.658 -0.000 -0.316
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.670 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.345
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.285
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.641
255 O 2 6.000 2.722 2.721 0.001 0.557
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.735 2.735 0.001 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.360
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.682 5.682 0.000 -0.364
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.733 0.000 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.321
328 Cu 1 11.000 5.667 5.667 -0.000 -0.334
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.645 2.645 0.001 0.710
337 O 2 6.000 2.733 2.735 -0.002 0.532
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.643 0.001 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.674 5.691 -0.017 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.409
346 O 2 6.000 2.674 2.675 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 0.000 -0.336
350 Cu 1 11.000 5.667 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.000 -0.389
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.658
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.684 5.684 0.000 -0.369
364 Cu 1 11.000 5.669 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 -0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.707 5.725 -0.018 -0.431
371 Cu 1 11.000 5.681 5.681 -0.000 -0.362
372 O 2 6.000 2.642 2.652 -0.010 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.650 -0.012 0.713
380 Cu 1 11.000 5.668 5.670 -0.002 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.677 5.689 -0.011 -0.366
383 Cu 1 11.000 5.676 5.702 -0.025 -0.378
384 O 2 6.000 2.662 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.355117137838533
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -14338.3551171378
Real energy change = 0.0001381168
Predicted change in energy = -0.0000078759
Scaling factor = 0.0939775871
Step size = 0.0103943930
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 162.005
Convergence check :
Max. step size = 0.0103943930
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0004215900
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0007685431
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000526495
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.5 0.00000630 -14338.3545897529 -1.43E+04
2 OT DIIS 0.15E+00 13.0 0.00000417 -14338.3546406416 -5.09E-05
3 OT DIIS 0.15E+00 13.2 0.00000237 -14338.3547085444 -6.79E-05
4 OT DIIS 0.15E+00 13.2 0.00000129 -14338.3547441224 -3.56E-05
5 OT DIIS 0.15E+00 13.3 0.00000102 -14338.3547750903 -3.10E-05
6 OT DIIS 0.15E+00 13.3 0.00000072 -14338.3548193599 -4.43E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -3583.9994983840 0.0005016160
Core density on regular grids: 3583.9999684848 -0.0000315152
Total charge density on r-space grids: 0.0004701008
Total charge density g-space grids: 0.0004701008
Overlap energy of the core charge distribution: 0.00002158273308
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41496257448853
Hartree energy: 2744.84725826938438
Exchange-correlation energy: -2443.37060241894596
Dispersion energy: -2.74298013129631
DFT+U energy: 19.96097024851739
Total energy: -14338.35481935989992
Integrated absolute spin density : 0.8399705683
Ideal and single determinant S**2 : 0.000000 0.272516
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410871 5.408779 0.180350 0.002092
2 O 2 3.279980 3.280845 -0.560825 -0.000865
3 O 2 3.258744 3.259667 -0.518411 -0.000923
4 Cu 1 5.418483 5.417421 0.164096 0.001062
5 Cu 1 5.420439 5.419212 0.160350 0.001227
6 Cu 1 5.413826 5.413188 0.172986 0.000638
7 O 2 3.241286 3.238418 -0.479704 0.002868
8 Cu 1 5.321335 5.310977 0.367688 0.010358
9 Cu 1 5.376903 5.374929 0.248167 0.001974
10 Cu 1 5.383232 5.380925 0.235843 0.002307
11 Cu 1 5.393165 5.391917 0.214917 0.001248
12 O 2 3.227650 3.227802 -0.455452 -0.000153
13 O 2 3.263606 3.264163 -0.527769 -0.000557
14 Cu 1 5.418486 5.417934 0.163580 0.000552
15 Cu 1 5.415608 5.415136 0.169256 0.000472
16 Cu 1 5.414841 5.414203 0.170956 0.000638
17 O 2 3.241440 3.239786 -0.481227 0.001654
18 Cu 1 5.301583 5.299249 0.399168 0.002335
19 Cu 1 5.399411 5.398784 0.201805 0.000627
20 Cu 1 5.391548 5.391170 0.217282 0.000378
21 Cu 1 5.393775 5.393365 0.212860 0.000410
22 O 2 3.232714 3.232935 -0.465649 -0.000221
23 Cu 1 5.401222 5.400550 0.198228 0.000672
24 O 2 3.260308 3.260325 -0.520633 -0.000017
25 Cu 1 5.418778 5.417087 0.164135 0.001691
26 Cu 1 5.415985 5.414990 0.169024 0.000995
27 Cu 1 5.420388 5.418263 0.161348 0.002125
28 O 2 3.241254 3.237391 -0.478645 0.003863
29 Cu 1 5.301920 5.298249 0.399831 0.003671
30 Cu 1 5.406543 5.405525 0.187932 0.001018
31 Cu 1 5.387577 5.387126 0.225297 0.000451
32 Cu 1 5.395665 5.394912 0.209423 0.000754
33 O 2 3.231414 3.231755 -0.463169 -0.000341
34 Cu 1 5.398948 5.398264 0.202788 0.000685
35 O 2 3.261809 3.261706 -0.523515 0.000104
36 O 2 3.252324 3.252580 -0.504905 -0.000256
37 Cu 1 5.323442 5.307358 0.369200 0.016085
38 Cu 1 5.393721 5.390758 0.215520 0.002963
39 Cu 1 5.391582 5.389332 0.219085 0.002250
40 Cu 1 5.388298 5.384804 0.226898 0.003494
41 O 2 3.224406 3.225069 -0.449474 -0.000663
42 Cu 1 5.407681 5.406740 0.185579 0.000941
43 O 2 3.260838 3.260914 -0.521752 -0.000075
44 O 2 3.245677 3.245507 -0.491184 0.000169
45 Cu 1 5.386624 5.380604 0.232772 0.006020
46 Cu 1 5.401888 5.398139 0.199973 0.003749
47 Cu 1 5.398149 5.394547 0.207304 0.003603
48 O 2 3.236296 3.232285 -0.468582 0.004011
49 O 2 3.256643 3.257126 -0.513769 -0.000483
50 Cu 1 5.415279 5.414751 0.169970 0.000528
51 Cu 1 5.419216 5.418525 0.162258 0.000691
52 Cu 1 5.415488 5.414937 0.169575 0.000551
53 O 2 3.241255 3.239544 -0.480799 0.001711
54 Cu 1 5.300427 5.297265 0.402308 0.003162
55 Cu 1 5.401155 5.400532 0.198313 0.000623
56 Cu 1 5.408884 5.407970 0.183145 0.000914
57 Cu 1 5.395011 5.394405 0.210585 0.000606
58 O 2 3.230766 3.231019 -0.461784 -0.000253
59 Cu 1 5.396107 5.394857 0.209036 0.001249
60 O 2 3.260952 3.261114 -0.522066 -0.000162
61 Cu 1 5.416503 5.415786 0.167710 0.000717
62 Cu 1 5.415931 5.415287 0.168782 0.000644
63 Cu 1 5.419194 5.418284 0.162522 0.000911
64 O 2 3.241080 3.239161 -0.480241 0.001919
65 Cu 1 5.292115 5.289351 0.418533 0.002764
66 Cu 1 5.408209 5.407640 0.184151 0.000569
67 Cu 1 5.403913 5.403260 0.192826 0.000653
68 Cu 1 5.405524 5.404919 0.189557 0.000604
69 O 2 3.223254 3.223563 -0.446816 -0.000309
70 Cu 1 5.394381 5.393936 0.211683 0.000444
71 O 2 3.240194 3.240136 -0.480330 0.000058
72 O 2 3.229285 3.229451 -0.458736 -0.000167
73 Cu 1 5.300180 5.294831 0.404990 0.005349
74 Cu 1 5.403663 5.402563 0.193774 0.001100
75 Cu 1 5.395314 5.394399 0.210287 0.000915
76 Cu 1 5.405734 5.404523 0.189743 0.001211
77 O 2 3.229724 3.230179 -0.459904 -0.000455
78 Cu 1 5.388985 5.388198 0.222816 0.000787
79 O 2 3.239812 3.239769 -0.479580 0.000043
80 O 2 3.228170 3.228279 -0.456449 -0.000109
81 Cu 1 5.391391 5.388601 0.220008 0.002790
82 Cu 1 5.390279 5.388432 0.221289 0.001846
83 Cu 1 5.423065 5.421840 0.155095 0.001225
84 O 2 3.238938 3.235987 -0.474925 0.002951
85 Cu 1 5.397404 5.395802 0.206794 0.001601
86 O 2 3.259829 3.260019 -0.519848 -0.000189
87 O 2 3.228118 3.228415 -0.456533 -0.000297
88 Cu 1 5.391716 5.389580 0.218704 0.002136
89 Cu 1 5.423724 5.422647 0.153629 0.001077
90 Cu 1 5.390075 5.388426 0.221499 0.001649
91 O 2 3.238747 3.235957 -0.474704 0.002790
92 Cu 1 5.324537 5.314460 0.361003 0.010078
93 Cu 1 5.370702 5.368155 0.261143 0.002547
94 Cu 1 5.367993 5.366414 0.265594 0.001579
95 Cu 1 5.375206 5.373637 0.251157 0.001570
96 O 2 3.219123 3.219307 -0.438429 -0.000184
97 Cu 1 5.413812 5.413105 0.173083 0.000708
98 Cu 1 5.418571 5.417477 0.163952 0.001095
99 Cu 1 5.420025 5.419002 0.160973 0.001024
100 O 2 3.241133 3.238311 -0.479444 0.002821
101 Cu 1 5.300288 5.296831 0.402882 0.003457
102 Cu 1 5.395464 5.394991 0.209545 0.000472
103 Cu 1 5.396798 5.395637 0.207564 0.001161
104 Cu 1 5.393943 5.393433 0.212624 0.000511
105 O 2 3.232042 3.232422 -0.464464 -0.000380
106 Cu 1 5.400190 5.399418 0.200392 0.000772
107 O 2 3.261829 3.261812 -0.523641 0.000017
108 O 2 3.246053 3.246451 -0.492503 -0.000398
109 Cu 1 5.300470 5.297287 0.402243 0.003182
110 Cu 1 5.400529 5.399846 0.199625 0.000683
111 Cu 1 5.394329 5.393810 0.211861 0.000519
112 Cu 1 5.405587 5.404649 0.189764 0.000939
113 O 2 3.230455 3.230764 -0.461219 -0.000310
114 Cu 1 5.393800 5.393268 0.212932 0.000533
115 O 2 3.239833 3.239805 -0.479638 0.000027
116 O 2 3.230692 3.230831 -0.461523 -0.000140
117 Cu 1 5.390637 5.389325 0.220038 0.001313
118 Cu 1 5.391618 5.390271 0.218111 0.001347
119 Cu 1 5.421135 5.420230 0.158636 0.000905
120 O 2 3.238993 3.236755 -0.475749 0.002238
121 Cu 1 5.403657 5.402968 0.193375 0.000688
122 O 2 3.262323 3.262386 -0.524709 -0.000063
123 O 2 3.227215 3.227372 -0.454587 -0.000158
124 Cu 1 5.410699 5.410119 0.179182 0.000581
125 Cu 1 5.410568 5.409974 0.179458 0.000594
126 Cu 1 5.411109 5.410237 0.178654 0.000872
127 O 2 3.244025 3.241240 -0.485265 0.002785
128 Cu 1 5.311069 5.306931 0.382000 0.004139
129 Cu 1 5.372163 5.371348 0.256489 0.000814
130 Cu 1 5.369729 5.368864 0.261407 0.000866
131 Cu 1 5.385917 5.384870 0.229213 0.001047
132 O 2 3.223510 3.224206 -0.447716 -0.000696
133 O 2 3.250013 3.250340 -0.500353 -0.000328
134 Cu 1 5.390017 5.388820 0.221163 0.001197
135 Cu 1 5.422390 5.421269 0.156342 0.001121
136 Cu 1 5.389724 5.388245 0.222031 0.001480
137 O 2 3.239305 3.236567 -0.475872 0.002738
138 Cu 1 5.309704 5.305676 0.384620 0.004028
139 Cu 1 5.370655 5.369595 0.259750 0.001060
140 Cu 1 5.382622 5.381743 0.235635 0.000879
141 Cu 1 5.372459 5.371533 0.256008 0.000926
142 O 2 3.224519 3.225047 -0.449566 -0.000528
143 Cu 1 5.394676 5.394110 0.211214 0.000567
144 O 2 3.235904 3.235856 -0.471760 0.000048
145 Cu 1 5.321866 5.313599 0.364535 0.008268
146 Cu 1 5.381971 5.380900 0.237129 0.001072
147 Cu 1 5.371224 5.369082 0.259694 0.002141
148 Cu 1 5.374923 5.373261 0.251816 0.001663
149 O 2 3.231154 3.231342 -0.462496 -0.000187
150 Cu 1 5.394964 5.394515 0.210521 0.000450
151 O 2 3.259471 3.259307 -0.518777 0.000164
152 O 2 3.253780 3.253672 -0.507452 0.000107
153 Cu 1 5.397031 5.394823 0.208146 0.002207
154 Cu 1 5.385699 5.381369 0.232932 0.004330
155 Cu 1 5.398221 5.396228 0.205551 0.001994
156 O 2 3.237009 3.233766 -0.470775 0.003243
157 Cu 1 5.392485 5.391753 0.215763 0.000732
158 O 2 3.260353 3.260339 -0.520691 0.000014
159 O 2 3.229692 3.229884 -0.459576 -0.000192
160 Cu 1 5.423353 5.422423 0.154225 0.000930
161 Cu 1 5.389021 5.387822 0.223157 0.001199
162 Cu 1 5.389776 5.388713 0.221512 0.001063
163 O 2 3.239129 3.236862 -0.475991 0.002266
164 Cu 1 5.323863 5.317486 0.358652 0.006377
165 Cu 1 5.365874 5.364704 0.269421 0.001170
166 Cu 1 5.365410 5.363847 0.270743 0.001563
167 Cu 1 5.374330 5.373104 0.252567 0.001226
168 O 2 3.220188 3.220885 -0.441074 -0.000697
169 O 2 3.254726 3.255035 -0.509760 -0.000309
170 Cu 1 5.423226 5.421943 0.154831 0.001283
171 Cu 1 5.390006 5.388841 0.221154 0.001165
172 Cu 1 5.389989 5.388203 0.221808 0.001786
173 O 2 3.239248 3.236350 -0.475598 0.002898
174 Cu 1 5.309930 5.306526 0.383544 0.003404
175 Cu 1 5.385141 5.384676 0.230183 0.000464
176 Cu 1 5.371367 5.370581 0.258051 0.000786
177 Cu 1 5.371292 5.370388 0.258320 0.000904
178 O 2 3.221997 3.222403 -0.444400 -0.000406
179 Cu 1 5.401135 5.400586 0.198278 0.000549
180 O 2 3.236644 3.236720 -0.473364 -0.000076
181 Cu 1 5.400177 5.397587 0.202235 0.002590
182 Cu 1 5.399829 5.396431 0.203740 0.003398
183 Cu 1 5.385561 5.380234 0.234205 0.005328
184 O 2 3.236792 3.232379 -0.469171 0.004413
185 Cu 1 5.323798 5.315664 0.360538 0.008135
186 Cu 1 5.366994 5.365445 0.267560 0.001549
187 Cu 1 5.373915 5.372542 0.253543 0.001373
188 Cu 1 5.365283 5.362580 0.272137 0.002703
189 O 2 3.219832 3.220488 -0.440320 -0.000656
190 Cu 1 5.394015 5.391630 0.214355 0.002385
191 O 2 3.236216 3.236361 -0.472577 -0.000145
192 O 2 3.237531 3.237318 -0.474849 0.000214
193 Cu 1 5.368649 5.367318 0.264033 0.001331
194 Cu 1 5.346573 5.345079 0.308348 0.001495
195 Cu 1 5.396965 5.395979 0.207057 0.000986
196 O 2 3.231236 3.229474 -0.460710 0.001762
197 Cu 1 5.398188 5.397646 0.204166 0.000542
198 Cu 1 5.393865 5.393791 0.212343 0.000074
199 Cu 1 5.390838 5.390744 0.218419 0.000094
200 Cu 1 5.369028 5.368774 0.262198 0.000253
201 O 2 3.248267 3.247719 -0.495986 0.000548
202 Cu 1 5.333410 5.332815 0.333775 0.000595
203 O 2 3.231838 3.238371 -0.470208 -0.006533
204 O 2 3.171783 3.313353 -0.485136 -0.141569
205 Cu 1 5.401193 5.400882 0.197926 0.000311
206 Cu 1 5.412106 5.412075 0.175819 0.000032
207 Cu 1 5.373885 5.373373 0.252742 0.000512
208 Cu 1 5.404245 5.404118 0.191636 0.000127
209 O 2 3.232681 3.232379 -0.465061 0.000302
210 Cu 1 5.344071 5.343729 0.312199 0.000342
211 O 2 3.233933 3.233888 -0.467821 0.000045
212 O 2 3.247064 3.244274 -0.491338 0.002790
213 Cu 1 5.360983 5.360711 0.278307 0.000272
214 Cu 1 5.396815 5.396876 0.206310 -0.000061
215 Cu 1 5.389746 5.389502 0.220752 0.000244
216 O 2 3.225192 3.224143 -0.449335 0.001048
217 Cu 1 5.305146 5.305392 0.389462 -0.000246
218 O 2 3.231214 3.239762 -0.470976 -0.008547
219 O 2 3.244470 3.242966 -0.487435 0.001504
220 Cu 1 5.355879 5.355792 0.288328 0.000087
221 Cu 1 5.392487 5.392511 0.215002 -0.000024
222 Cu 1 5.398216 5.397855 0.203930 0.000361
223 O 2 3.224116 3.223718 -0.447834 0.000398
224 Cu 1 5.383459 5.384122 0.232419 -0.000663
225 Cu 1 5.373697 5.377261 0.249042 -0.003564
226 Cu 1 5.397516 5.397889 0.204595 -0.000372
227 Cu 1 5.369063 5.369103 0.261834 -0.000040
228 O 2 3.250796 3.253361 -0.504157 -0.002565
229 O 2 3.219427 3.285062 -0.504488 -0.065635
230 Cu 1 5.387246 5.386509 0.226245 0.000737
231 Cu 1 5.345207 5.344690 0.310103 0.000517
232 Cu 1 5.368052 5.367992 0.263955 0.000060
233 O 2 3.220890 3.218392 -0.439282 0.002498
234 Cu 1 5.400343 5.401172 0.198486 -0.000829
235 Cu 1 5.375273 5.383577 0.241150 -0.008304
236 Cu 1 5.364489 5.364423 0.271088 0.000066
237 Cu 1 5.383389 5.383447 0.233164 -0.000058
238 O 2 3.249954 3.251338 -0.501292 -0.001384
239 Cu 1 5.356474 5.356384 0.287142 0.000090
240 O 2 3.243830 3.246679 -0.490509 -0.002849
241 Cu 1 5.394235 5.393491 0.212274 0.000744
242 Cu 1 5.364933 5.364645 0.270422 0.000288
243 Cu 1 5.394578 5.394309 0.211114 0.000269
244 Cu 1 5.392936 5.392710 0.214354 0.000226
245 O 2 3.239495 3.239218 -0.478713 0.000276
246 Cu 1 5.369213 5.368760 0.262027 0.000453
247 O 2 3.235032 3.234643 -0.469675 0.000389
248 O 2 3.242603 3.241883 -0.484486 0.000720
249 Cu 1 5.370880 5.370226 0.258895 0.000654
250 Cu 1 5.384086 5.383151 0.232763 0.000935
251 Cu 1 5.347617 5.347162 0.305221 0.000455
252 O 2 3.223471 3.222208 -0.445678 0.001263
253 Cu 1 5.342432 5.342097 0.315471 0.000334
254 O 2 3.229529 3.229017 -0.458546 0.000512
255 O 2 3.240876 3.239378 -0.480254 0.001498
256 Cu 1 5.360890 5.360746 0.278364 0.000144
257 Cu 1 5.352858 5.352575 0.294567 0.000283
258 Cu 1 5.370689 5.370101 0.259210 0.000588
259 O 2 3.217497 3.217045 -0.434542 0.000452
260 Cu 1 5.391392 5.391292 0.217317 0.000100
261 Cu 1 5.394871 5.394668 0.210460 0.000203
262 Cu 1 5.384024 5.383775 0.232201 0.000249
263 Cu 1 5.392861 5.392806 0.214333 0.000056
264 O 2 3.241640 3.241450 -0.483090 0.000191
265 O 2 3.236430 3.235255 -0.471685 0.001175
266 Cu 1 5.405534 5.405552 0.188914 -0.000018
267 Cu 1 5.343075 5.342336 0.314589 0.000739
268 Cu 1 5.362921 5.362225 0.274854 0.000697
269 O 2 3.222055 3.221720 -0.443775 0.000335
270 Cu 1 5.389894 5.389747 0.220359 0.000148
271 Cu 1 5.372967 5.372879 0.254153 0.000088
272 Cu 1 5.355086 5.354838 0.290076 0.000247
273 Cu 1 5.376846 5.376758 0.246397 0.000088
274 O 2 3.240243 3.240218 -0.480461 0.000025
275 Cu 1 5.361427 5.361397 0.277176 0.000030
276 O 2 3.226995 3.226938 -0.453934 0.000057
277 Cu 1 5.394258 5.393491 0.212251 0.000767
278 Cu 1 5.352946 5.352223 0.294831 0.000724
279 Cu 1 5.386366 5.385464 0.228170 0.000901
280 O 2 3.226516 3.225295 -0.451811 0.001221
281 Cu 1 5.398175 5.397922 0.203902 0.000253
282 Cu 1 5.357453 5.357052 0.285494 0.000401
283 Cu 1 5.391182 5.391170 0.217648 0.000012
284 Cu 1 5.409547 5.409281 0.181172 0.000266
285 O 2 3.233458 3.233127 -0.466585 0.000331
286 Cu 1 5.361022 5.360877 0.278101 0.000144
287 O 2 3.223058 3.222819 -0.445877 0.000239
288 O 2 3.246787 3.246282 -0.493069 0.000505
289 Cu 1 5.349001 5.348624 0.302375 0.000377
290 O 2 3.234205 3.234660 -0.468865 -0.000456
291 O 2 3.239491 3.235681 -0.475171 0.003810
292 Cu 1 5.373244 5.373211 0.253545 0.000033
293 Cu 1 5.349356 5.349103 0.301542 0.000253
294 Cu 1 5.396768 5.396360 0.206871 0.000408
295 O 2 3.223683 3.223187 -0.446869 0.000496
296 Cu 1 5.401023 5.400634 0.198343 0.000390
297 Cu 1 5.384972 5.384822 0.230206 0.000150
298 Cu 1 5.374691 5.374590 0.250720 0.000101
299 Cu 1 5.379169 5.378993 0.241838 0.000176
300 O 2 3.251631 3.251163 -0.502794 0.000468
301 O 2 3.241259 3.239555 -0.480814 0.001704
302 Cu 1 5.371253 5.370515 0.258232 0.000737
303 Cu 1 5.339504 5.339194 0.321302 0.000310
304 Cu 1 5.359120 5.358937 0.281943 0.000182
305 O 2 3.222855 3.222404 -0.445259 0.000450
306 Cu 1 5.393307 5.393084 0.213608 0.000223
307 Cu 1 5.395413 5.395285 0.209302 0.000127
308 Cu 1 5.373228 5.373039 0.253733 0.000190
309 Cu 1 5.367862 5.367578 0.264560 0.000284
310 O 2 3.240689 3.240583 -0.481272 0.000107
311 Cu 1 5.352385 5.352248 0.295368 0.000137
312 O 2 3.230680 3.230689 -0.461369 -0.000009
313 Cu 1 5.383325 5.382967 0.233708 0.000359
314 Cu 1 5.342729 5.342159 0.315112 0.000570
315 Cu 1 5.374687 5.374361 0.250951 0.000326
316 O 2 3.218152 3.217113 -0.435264 0.001039
317 Cu 1 5.397937 5.397539 0.204524 0.000397
318 Cu 1 5.368098 5.367826 0.264075 0.000272
319 Cu 1 5.388317 5.388029 0.223654 0.000288
320 Cu 1 5.380716 5.380472 0.238811 0.000244
321 O 2 3.240218 3.240110 -0.480327 0.000108
322 Cu 1 5.377633 5.377321 0.245046 0.000311
323 O 2 3.228781 3.228648 -0.457429 0.000133
324 O 2 3.243639 3.242931 -0.486571 0.000708
325 Cu 1 5.384521 5.384080 0.231399 0.000441
326 Cu 1 5.377782 5.377483 0.244735 0.000300
327 Cu 1 5.385662 5.385338 0.229000 0.000324
328 Cu 1 5.379844 5.379768 0.240388 0.000076
329 O 2 3.248450 3.248280 -0.496729 0.000170
330 Cu 1 5.329751 5.329266 0.340982 0.000485
331 O 2 3.229691 3.229647 -0.459338 0.000044
332 O 2 3.241523 3.240959 -0.482482 0.000564
333 Cu 1 5.391234 5.392180 0.216586 -0.000946
334 Cu 1 5.399187 5.398683 0.202130 0.000505
335 Cu 1 5.388966 5.388160 0.222874 0.000806
336 O 2 3.225919 3.225639 -0.451559 0.000280
337 O 2 3.250868 3.253941 -0.504808 -0.003073
338 Cu 1 5.381238 5.380693 0.238069 0.000546
339 Cu 1 5.383166 5.382444 0.234390 0.000722
340 Cu 1 5.388905 5.389145 0.221950 -0.000240
341 O 2 3.228116 3.226412 -0.454528 0.001704
342 Cu 1 5.391438 5.392229 0.216334 -0.000791
343 Cu 1 5.362820 5.362863 0.274316 -0.000043
344 Cu 1 5.371546 5.379220 0.249234 -0.007674
345 Cu 1 5.387394 5.387089 0.225517 0.000305
346 O 2 3.250651 3.251683 -0.502334 -0.001033
347 Cu 1 5.347505 5.347201 0.305294 0.000305
348 O 2 3.247622 3.248555 -0.496177 -0.000934
349 Cu 1 5.385667 5.385336 0.228997 0.000330
350 Cu 1 5.387131 5.386932 0.225937 0.000200
351 Cu 1 5.401231 5.400639 0.198130 0.000593
352 O 2 3.225364 3.224482 -0.449846 0.000882
353 Cu 1 5.394568 5.394412 0.211020 0.000155
354 Cu 1 5.381187 5.381011 0.237802 0.000175
355 Cu 1 5.387719 5.387591 0.224691 0.000128
356 Cu 1 5.385880 5.385756 0.228364 0.000123
357 O 2 3.244675 3.244584 -0.489259 0.000092
358 Cu 1 5.360326 5.360325 0.279349 0.000001
359 O 2 3.240727 3.240285 -0.481012 0.000442
360 O 2 3.246076 3.245821 -0.491897 0.000255
361 Cu 1 5.381411 5.381748 0.236841 -0.000337
362 Cu 1 5.360923 5.360742 0.278334 0.000181
363 Cu 1 5.381965 5.381910 0.236126 0.000055
364 Cu 1 5.379133 5.381707 0.239159 -0.002574
365 O 2 3.245683 3.245815 -0.491498 -0.000132
366 Cu 1 5.356945 5.356747 0.286308 0.000198
367 O 2 3.228661 3.228559 -0.457220 0.000103
368 O 2 3.246036 3.245706 -0.491742 0.000330
369 Cu 1 5.395798 5.395025 0.209177 0.000773
370 Cu 1 5.368283 5.381605 0.250112 -0.013322
371 Cu 1 5.391873 5.391663 0.216464 0.000210
372 O 2 3.214011 3.227869 -0.441880 -0.013859
373 Cu 1 5.355419 5.355206 0.289376 0.000213
374 O 2 3.232517 3.231030 -0.463547 0.001488
375 O 2 3.238023 3.237337 -0.475360 0.000686
376 Cu 1 5.391304 5.390956 0.217740 0.000348
377 Cu 1 5.386639 5.388392 0.224969 -0.001753
378 Cu 1 5.381818 5.384249 0.233933 -0.002431
379 O 2 3.216520 3.234526 -0.451046 -0.018006
380 Cu 1 5.387476 5.390043 0.222481 -0.002567
381 Cu 1 5.373437 5.374797 0.251766 -0.001360
382 Cu 1 5.363023 5.368968 0.268009 -0.005946
383 Cu 1 5.364877 5.379336 0.255786 -0.014459
384 O 2 3.246297 3.261221 -0.507519 -0.014924
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.003 0.530
8 Cu 1 11.000 5.499 5.492 0.008 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.004 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.010
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.005 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.716 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.002 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.374
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.001 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.004 0.011
74 Cu 1 11.000 5.684 5.684 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.734 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.697 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.668 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.687 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.000 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.713 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.503 5.501 0.003 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.704 0.001 -0.409
144 O 2 6.000 2.620 2.619 0.001 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.011
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.689 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.618 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.657 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.680 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.276
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.195
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.667 2.782 -0.116 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.732 2.730 0.002 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.001 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.680 5.687 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.683 2.735 -0.053 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.376
236 Cu 1 11.000 5.658 5.658 -0.000 -0.316
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.670 -0.001 0.661
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.356
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.728 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.285
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.641
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.434
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.735 2.734 0.001 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.682 5.682 0.000 -0.364
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.299
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.733 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.667 5.667 -0.000 -0.334
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.696 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.646 2.645 0.000 0.709
337 O 2 6.000 2.732 2.735 -0.002 0.533
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.643 0.001 0.714
342 Cu 1 11.000 5.673 5.673 0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.674 5.691 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.674 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 0.000 -0.337
350 Cu 1 11.000 5.667 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.000 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.000 -0.389
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.684 5.684 0.000 -0.369
364 Cu 1 11.000 5.670 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 -0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.707 5.725 -0.018 -0.431
371 Cu 1 11.000 5.681 5.681 -0.000 -0.362
372 O 2 6.000 2.643 2.652 -0.009 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.533
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.012 0.713
380 Cu 1 11.000 5.668 5.670 -0.002 -0.337
381 Cu 1 11.000 5.689 5.691 -0.002 -0.380
382 Cu 1 11.000 5.678 5.689 -0.011 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.662 2.672 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.354848091608801
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -14338.3548480916
Real energy change = 0.0002690462
Predicted change in energy = -0.0000092310
Scaling factor = 0.0939775871
Step size = 0.0221426797
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 148.018
Convergence check :
Max. step size = 0.0221426797
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0008036132
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0007260899
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000532478
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.5 0.00000494 -14338.3544823038 -1.43E+04
2 OT DIIS 0.15E+00 13.1 0.00000336 -14338.3546656094 -1.83E-04
3 OT DIIS 0.15E+00 13.0 0.00000180 -14338.3548634365 -1.98E-04
4 OT DIIS 0.15E+00 13.3 0.00000108 -14338.3549465431 -8.31E-05
5 OT DIIS 0.15E+00 13.2 0.00000090 -14338.3549545672 -8.02E-06
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -3583.9994984382 0.0005015618
Core density on regular grids: 3583.9999684853 -0.0000315147
Total charge density on r-space grids: 0.0004700471
Total charge density g-space grids: 0.0004700471
Overlap energy of the core charge distribution: 0.00002158096867
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41379482875891
Hartree energy: 2744.84792491399458
Exchange-correlation energy: -2443.37017102842265
Dispersion energy: -2.74299389892256
DFT+U energy: 19.96091852123442
Total energy: -14338.35495456717217
Integrated absolute spin density : 0.8293857661
Ideal and single determinant S**2 : 0.000000 0.269206
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410845 5.408792 0.180362 0.002053
2 O 2 3.280003 3.280851 -0.560854 -0.000849
3 O 2 3.258760 3.259658 -0.518419 -0.000898
4 Cu 1 5.418475 5.417424 0.164101 0.001052
5 Cu 1 5.420427 5.419226 0.160347 0.001201
6 Cu 1 5.413813 5.413191 0.172996 0.000623
7 O 2 3.241249 3.238455 -0.479704 0.002794
8 Cu 1 5.321261 5.311012 0.367727 0.010249
9 Cu 1 5.376868 5.374924 0.248208 0.001944
10 Cu 1 5.383221 5.380969 0.235810 0.002252
11 Cu 1 5.393159 5.391942 0.214898 0.001217
12 O 2 3.227652 3.227804 -0.455455 -0.000152
13 O 2 3.263600 3.264161 -0.527761 -0.000561
14 Cu 1 5.418475 5.417938 0.163587 0.000537
15 Cu 1 5.415594 5.415139 0.169268 0.000455
16 Cu 1 5.414828 5.414206 0.170966 0.000622
17 O 2 3.241412 3.239816 -0.481228 0.001596
18 Cu 1 5.301562 5.299263 0.399175 0.002299
19 Cu 1 5.399405 5.398785 0.201810 0.000620
20 Cu 1 5.391532 5.391162 0.217306 0.000370
21 Cu 1 5.393776 5.393376 0.212848 0.000401
22 O 2 3.232716 3.232931 -0.465648 -0.000215
23 Cu 1 5.401219 5.400574 0.198208 0.000645
24 O 2 3.260304 3.260333 -0.520637 -0.000028
25 Cu 1 5.418755 5.417114 0.164132 0.001641
26 Cu 1 5.415960 5.414996 0.169044 0.000964
27 Cu 1 5.420353 5.418288 0.161359 0.002065
28 O 2 3.241208 3.237438 -0.478646 0.003770
29 Cu 1 5.301835 5.298275 0.399890 0.003560
30 Cu 1 5.406539 5.405550 0.187912 0.000989
31 Cu 1 5.387565 5.387129 0.225306 0.000435
32 Cu 1 5.395654 5.394918 0.209428 0.000736
33 O 2 3.231419 3.231755 -0.463174 -0.000336
34 Cu 1 5.398951 5.398295 0.202754 0.000656
35 O 2 3.261819 3.261707 -0.523525 0.000112
36 O 2 3.252317 3.252580 -0.504898 -0.000263
37 Cu 1 5.323133 5.307473 0.369395 0.015660
38 Cu 1 5.393657 5.390793 0.215550 0.002864
39 Cu 1 5.391533 5.389349 0.219117 0.002184
40 Cu 1 5.388236 5.384847 0.226917 0.003390
41 O 2 3.224433 3.225072 -0.449505 -0.000639
42 Cu 1 5.407658 5.406759 0.185582 0.000899
43 O 2 3.260858 3.260918 -0.521776 -0.000060
44 O 2 3.245679 3.245520 -0.491199 0.000159
45 Cu 1 5.386559 5.380649 0.232791 0.005910
46 Cu 1 5.401845 5.398203 0.199952 0.003643
47 Cu 1 5.398098 5.394589 0.207313 0.003509
48 O 2 3.236242 3.232326 -0.468568 0.003916
49 O 2 3.256645 3.257106 -0.513750 -0.000461
50 Cu 1 5.415269 5.414758 0.169973 0.000511
51 Cu 1 5.419205 5.418535 0.162259 0.000670
52 Cu 1 5.415484 5.414947 0.169569 0.000538
53 O 2 3.241227 3.239571 -0.480797 0.001656
54 Cu 1 5.300354 5.297317 0.402329 0.003037
55 Cu 1 5.401161 5.400556 0.198283 0.000605
56 Cu 1 5.408876 5.407988 0.183136 0.000889
57 Cu 1 5.394987 5.394397 0.210616 0.000590
58 O 2 3.230767 3.231009 -0.461776 -0.000242
59 Cu 1 5.396076 5.394872 0.209052 0.001205
60 O 2 3.260960 3.261120 -0.522081 -0.000160
61 Cu 1 5.416498 5.415793 0.167708 0.000705
62 Cu 1 5.415926 5.415293 0.168781 0.000633
63 Cu 1 5.419186 5.418283 0.162532 0.000903
64 O 2 3.241065 3.239175 -0.480240 0.001890
65 Cu 1 5.292080 5.289392 0.418529 0.002688
66 Cu 1 5.408192 5.407648 0.184159 0.000544
67 Cu 1 5.403917 5.403279 0.192805 0.000638
68 Cu 1 5.405532 5.404946 0.189522 0.000587
69 O 2 3.223253 3.223556 -0.446809 -0.000303
70 Cu 1 5.394372 5.393944 0.211684 0.000427
71 O 2 3.240194 3.240139 -0.480333 0.000055
72 O 2 3.229284 3.229455 -0.458739 -0.000171
73 Cu 1 5.300129 5.294896 0.404975 0.005233
74 Cu 1 5.403650 5.402578 0.193772 0.001072
75 Cu 1 5.395271 5.394372 0.210358 0.000899
76 Cu 1 5.405719 5.404528 0.189753 0.001190
77 O 2 3.229732 3.230177 -0.459909 -0.000444
78 Cu 1 5.388981 5.388222 0.222796 0.000759
79 O 2 3.239817 3.239771 -0.479589 0.000046
80 O 2 3.228178 3.228282 -0.456459 -0.000104
81 Cu 1 5.391350 5.388625 0.220025 0.002725
82 Cu 1 5.390303 5.388482 0.221215 0.001821
83 Cu 1 5.423063 5.421858 0.155079 0.001204
84 O 2 3.238890 3.236022 -0.474911 0.002868
85 Cu 1 5.397359 5.395794 0.206847 0.001565
86 O 2 3.259844 3.260025 -0.519868 -0.000181
87 O 2 3.228129 3.228412 -0.456542 -0.000283
88 Cu 1 5.391657 5.389585 0.218758 0.002072
89 Cu 1 5.423712 5.422670 0.153618 0.001042
90 Cu 1 5.390059 5.388479 0.221462 0.001581
91 O 2 3.238713 3.236004 -0.474716 0.002709
92 Cu 1 5.324493 5.314717 0.360790 0.009776
93 Cu 1 5.370675 5.368197 0.261128 0.002478
94 Cu 1 5.367948 5.366422 0.265629 0.001526
95 Cu 1 5.375160 5.373629 0.251211 0.001531
96 O 2 3.219102 3.219295 -0.438397 -0.000193
97 Cu 1 5.413814 5.413112 0.173074 0.000702
98 Cu 1 5.418566 5.417490 0.163944 0.001076
99 Cu 1 5.420036 5.419009 0.160954 0.001027
100 O 2 3.241083 3.238352 -0.479435 0.002732
101 Cu 1 5.300220 5.296835 0.402945 0.003384
102 Cu 1 5.395454 5.394999 0.209547 0.000455
103 Cu 1 5.396814 5.395673 0.207513 0.001141
104 Cu 1 5.393955 5.393451 0.212594 0.000504
105 O 2 3.232041 3.232415 -0.464456 -0.000374
106 Cu 1 5.400180 5.399435 0.200386 0.000745
107 O 2 3.261840 3.261821 -0.523661 0.000018
108 O 2 3.246061 3.246456 -0.492518 -0.000395
109 Cu 1 5.300487 5.297311 0.402202 0.003177
110 Cu 1 5.400545 5.399869 0.199585 0.000676
111 Cu 1 5.394326 5.393827 0.211847 0.000499
112 Cu 1 5.405611 5.404667 0.189722 0.000944
113 O 2 3.230446 3.230754 -0.461199 -0.000308
114 Cu 1 5.393791 5.393272 0.212937 0.000519
115 O 2 3.239830 3.239803 -0.479633 0.000027
116 O 2 3.230690 3.230830 -0.461520 -0.000139
117 Cu 1 5.390662 5.389337 0.220001 0.001325
118 Cu 1 5.391639 5.390280 0.218081 0.001359
119 Cu 1 5.421153 5.420237 0.158610 0.000917
120 O 2 3.238965 3.236757 -0.475721 0.002208
121 Cu 1 5.403661 5.402994 0.193345 0.000667
122 O 2 3.262320 3.262377 -0.524697 -0.000057
123 O 2 3.227191 3.227357 -0.454548 -0.000166
124 Cu 1 5.410684 5.410110 0.179205 0.000574
125 Cu 1 5.410557 5.409976 0.179467 0.000580
126 Cu 1 5.411108 5.410251 0.178642 0.000857
127 O 2 3.243993 3.241255 -0.485248 0.002738
128 Cu 1 5.311072 5.306927 0.382001 0.004145
129 Cu 1 5.372195 5.371387 0.256417 0.000808
130 Cu 1 5.369736 5.368887 0.261378 0.000849
131 Cu 1 5.385949 5.384868 0.229182 0.001081
132 O 2 3.223523 3.224201 -0.447725 -0.000678
133 O 2 3.250034 3.250345 -0.500379 -0.000310
134 Cu 1 5.389990 5.388829 0.221181 0.001161
135 Cu 1 5.422378 5.421281 0.156341 0.001097
136 Cu 1 5.389714 5.388269 0.222016 0.001445
137 O 2 3.239285 3.236601 -0.475886 0.002684
138 Cu 1 5.309600 5.305695 0.384705 0.003905
139 Cu 1 5.370654 5.369623 0.259723 0.001031
140 Cu 1 5.382600 5.381738 0.235662 0.000861
141 Cu 1 5.372455 5.371555 0.255990 0.000899
142 O 2 3.224537 3.225056 -0.449592 -0.000519
143 Cu 1 5.394640 5.394101 0.211259 0.000539
144 O 2 3.235921 3.235882 -0.471803 0.000038
145 Cu 1 5.321878 5.313631 0.364491 0.008247
146 Cu 1 5.381984 5.380934 0.237082 0.001050
147 Cu 1 5.371213 5.369143 0.259645 0.002070
148 Cu 1 5.374940 5.373301 0.251760 0.001639
149 O 2 3.231154 3.231320 -0.462473 -0.000166
150 Cu 1 5.394913 5.394552 0.210536 0.000361
151 O 2 3.259470 3.259289 -0.518760 0.000181
152 O 2 3.253763 3.253676 -0.507438 0.000087
153 Cu 1 5.397052 5.394821 0.208127 0.002231
154 Cu 1 5.385687 5.381407 0.232906 0.004280
155 Cu 1 5.398235 5.396232 0.205533 0.002003
156 O 2 3.236941 3.233814 -0.470755 0.003127
157 Cu 1 5.392491 5.391765 0.215744 0.000726
158 O 2 3.260329 3.260327 -0.520657 0.000002
159 O 2 3.229681 3.229871 -0.459553 -0.000190
160 Cu 1 5.423352 5.422424 0.154224 0.000929
161 Cu 1 5.389029 5.387825 0.223146 0.001203
162 Cu 1 5.389780 5.388731 0.221489 0.001049
163 O 2 3.239102 3.236883 -0.475986 0.002219
164 Cu 1 5.323936 5.317524 0.358540 0.006411
165 Cu 1 5.365916 5.364724 0.269360 0.001192
166 Cu 1 5.365424 5.363866 0.270710 0.001558
167 Cu 1 5.374376 5.373113 0.252511 0.001263
168 O 2 3.220184 3.220841 -0.441025 -0.000657
169 O 2 3.254735 3.255030 -0.509765 -0.000295
170 Cu 1 5.423201 5.421947 0.154852 0.001254
171 Cu 1 5.389980 5.388849 0.221171 0.001132
172 Cu 1 5.389961 5.388221 0.221818 0.001740
173 O 2 3.239229 3.236384 -0.475612 0.002845
174 Cu 1 5.309887 5.306546 0.383566 0.003341
175 Cu 1 5.385139 5.384684 0.230177 0.000455
176 Cu 1 5.371344 5.370590 0.258066 0.000755
177 Cu 1 5.371277 5.370381 0.258342 0.000896
178 O 2 3.221992 3.222410 -0.444403 -0.000418
179 Cu 1 5.401189 5.400664 0.198147 0.000525
180 O 2 3.236617 3.236705 -0.473321 -0.000088
181 Cu 1 5.400122 5.397610 0.202269 0.002512
182 Cu 1 5.399775 5.396468 0.203757 0.003307
183 Cu 1 5.385506 5.380255 0.234238 0.005251
184 O 2 3.236728 3.232458 -0.469186 0.004270
185 Cu 1 5.323658 5.315733 0.360610 0.007925
186 Cu 1 5.366973 5.365457 0.267569 0.001516
187 Cu 1 5.373883 5.372539 0.253578 0.001344
188 Cu 1 5.365234 5.362617 0.272149 0.002617
189 O 2 3.219836 3.220492 -0.440329 -0.000656
190 Cu 1 5.394114 5.391708 0.214177 0.002406
191 O 2 3.236199 3.236359 -0.472558 -0.000159
192 O 2 3.237557 3.237318 -0.474875 0.000239
193 Cu 1 5.368597 5.367338 0.264065 0.001258
194 Cu 1 5.346546 5.345103 0.308350 0.001443
195 Cu 1 5.396952 5.395993 0.207054 0.000959
196 O 2 3.231212 3.229482 -0.460694 0.001730
197 Cu 1 5.398171 5.397641 0.204188 0.000530
198 Cu 1 5.393759 5.393690 0.212551 0.000069
199 Cu 1 5.390820 5.390720 0.218460 0.000100
200 Cu 1 5.369048 5.368821 0.262131 0.000227
201 O 2 3.248273 3.247767 -0.496041 0.000506
202 Cu 1 5.333455 5.332885 0.333661 0.000570
203 O 2 3.231904 3.238305 -0.470209 -0.006401
204 O 2 3.172827 3.312552 -0.485379 -0.139725
205 Cu 1 5.401200 5.400891 0.197909 0.000309
206 Cu 1 5.412118 5.412106 0.175776 0.000013
207 Cu 1 5.373883 5.373387 0.252730 0.000496
208 Cu 1 5.404216 5.404097 0.191687 0.000118
209 O 2 3.232663 3.232406 -0.465069 0.000257
210 Cu 1 5.344050 5.343731 0.312218 0.000319
211 O 2 3.233979 3.233819 -0.467798 0.000160
212 O 2 3.247443 3.243688 -0.491131 0.003755
213 Cu 1 5.361030 5.360715 0.278255 0.000315
214 Cu 1 5.396823 5.396903 0.206274 -0.000080
215 Cu 1 5.389741 5.389506 0.220754 0.000235
216 O 2 3.225230 3.224103 -0.449332 0.001127
217 Cu 1 5.305099 5.305377 0.389524 -0.000278
218 O 2 3.231228 3.239768 -0.470997 -0.008540
219 O 2 3.244529 3.242873 -0.487402 0.001656
220 Cu 1 5.355889 5.355811 0.288300 0.000078
221 Cu 1 5.392467 5.392512 0.215021 -0.000045
222 Cu 1 5.398208 5.397843 0.203949 0.000365
223 O 2 3.224102 3.223700 -0.447802 0.000402
224 Cu 1 5.383496 5.384092 0.232412 -0.000596
225 Cu 1 5.373789 5.377192 0.249019 -0.003404
226 Cu 1 5.397537 5.397863 0.204599 -0.000326
227 Cu 1 5.369064 5.369110 0.261826 -0.000045
228 O 2 3.250916 3.253277 -0.504193 -0.002361
229 O 2 3.220121 3.284411 -0.504533 -0.064290
230 Cu 1 5.387251 5.386518 0.226232 0.000733
231 Cu 1 5.345177 5.344673 0.310150 0.000504
232 Cu 1 5.368059 5.368028 0.263912 0.000031
233 O 2 3.220875 3.218383 -0.439258 0.002492
234 Cu 1 5.400336 5.401143 0.198521 -0.000808
235 Cu 1 5.375506 5.383603 0.240892 -0.008097
236 Cu 1 5.364511 5.364427 0.271062 0.000084
237 Cu 1 5.383407 5.383440 0.233153 -0.000034
238 O 2 3.250005 3.251281 -0.501286 -0.001276
239 Cu 1 5.356473 5.356394 0.287134 0.000079
240 O 2 3.243870 3.246622 -0.490492 -0.002752
241 Cu 1 5.394241 5.393528 0.212231 0.000712
242 Cu 1 5.364940 5.364668 0.270392 0.000272
243 Cu 1 5.394552 5.394298 0.211151 0.000254
244 Cu 1 5.392935 5.392714 0.214351 0.000221
245 O 2 3.239478 3.239208 -0.478686 0.000270
246 Cu 1 5.369198 5.368762 0.262041 0.000436
247 O 2 3.235032 3.234670 -0.469702 0.000362
248 O 2 3.242684 3.241767 -0.484451 0.000917
249 Cu 1 5.370852 5.370227 0.258921 0.000626
250 Cu 1 5.384066 5.383153 0.232781 0.000913
251 Cu 1 5.347583 5.347140 0.305277 0.000443
252 O 2 3.223480 3.222215 -0.445696 0.001265
253 Cu 1 5.342402 5.342095 0.315503 0.000307
254 O 2 3.229544 3.228991 -0.458535 0.000554
255 O 2 3.240844 3.239383 -0.480227 0.001461
256 Cu 1 5.360911 5.360765 0.278324 0.000146
257 Cu 1 5.352860 5.352595 0.294544 0.000265
258 Cu 1 5.370692 5.370147 0.259161 0.000545
259 O 2 3.217499 3.217042 -0.434542 0.000457
260 Cu 1 5.391386 5.391274 0.217341 0.000112
261 Cu 1 5.394896 5.394681 0.210424 0.000215
262 Cu 1 5.384020 5.383768 0.232211 0.000252
263 Cu 1 5.392865 5.392796 0.214338 0.000069
264 O 2 3.241644 3.241454 -0.483098 0.000190
265 O 2 3.236671 3.234958 -0.471629 0.001713
266 Cu 1 5.405545 5.405575 0.188879 -0.000030
267 Cu 1 5.343053 5.342355 0.314592 0.000698
268 Cu 1 5.362914 5.362226 0.274859 0.000688
269 O 2 3.222060 3.221715 -0.443774 0.000345
270 Cu 1 5.389884 5.389742 0.220374 0.000141
271 Cu 1 5.372990 5.372896 0.254114 0.000095
272 Cu 1 5.355064 5.354829 0.290106 0.000235
273 Cu 1 5.376845 5.376756 0.246399 0.000090
274 O 2 3.240272 3.240203 -0.480475 0.000069
275 Cu 1 5.361440 5.361389 0.277171 0.000051
276 O 2 3.226992 3.226942 -0.453934 0.000050
277 Cu 1 5.394249 5.393516 0.212234 0.000733
278 Cu 1 5.352902 5.352186 0.294912 0.000715
279 Cu 1 5.386324 5.385425 0.228251 0.000899
280 O 2 3.226511 3.225333 -0.451844 0.001178
281 Cu 1 5.398169 5.397920 0.203911 0.000249
282 Cu 1 5.357438 5.357036 0.285526 0.000402
283 Cu 1 5.391179 5.391167 0.217654 0.000012
284 Cu 1 5.409556 5.409292 0.181151 0.000264
285 O 2 3.233489 3.233089 -0.466579 0.000400
286 Cu 1 5.361034 5.360880 0.278085 0.000154
287 O 2 3.223061 3.222812 -0.445873 0.000249
288 O 2 3.246788 3.246252 -0.493040 0.000536
289 Cu 1 5.348929 5.348569 0.302502 0.000360
290 O 2 3.234132 3.234660 -0.468792 -0.000528
291 O 2 3.239416 3.235746 -0.475162 0.003670
292 Cu 1 5.373255 5.373217 0.253528 0.000039
293 Cu 1 5.349349 5.349105 0.301546 0.000243
294 Cu 1 5.396761 5.396379 0.206861 0.000382
295 O 2 3.223661 3.223191 -0.446852 0.000470
296 Cu 1 5.400994 5.400624 0.198382 0.000370
297 Cu 1 5.384963 5.384826 0.230211 0.000137
298 Cu 1 5.374672 5.374562 0.250767 0.000110
299 Cu 1 5.379152 5.378977 0.241871 0.000175
300 O 2 3.251646 3.251150 -0.502796 0.000496
301 O 2 3.241206 3.239585 -0.480791 0.001621
302 Cu 1 5.371233 5.370528 0.258239 0.000705
303 Cu 1 5.339527 5.339222 0.321251 0.000305
304 Cu 1 5.359136 5.358947 0.281917 0.000188
305 O 2 3.222848 3.222407 -0.445255 0.000442
306 Cu 1 5.393316 5.393090 0.213594 0.000226
307 Cu 1 5.395420 5.395296 0.209284 0.000125
308 Cu 1 5.373236 5.373055 0.253710 0.000181
309 Cu 1 5.367874 5.367585 0.264541 0.000288
310 O 2 3.240662 3.240586 -0.481248 0.000076
311 Cu 1 5.352371 5.352234 0.295396 0.000137
312 O 2 3.230679 3.230689 -0.461368 -0.000009
313 Cu 1 5.383345 5.382998 0.233657 0.000347
314 Cu 1 5.342744 5.342210 0.315046 0.000534
315 Cu 1 5.374632 5.374287 0.251081 0.000345
316 O 2 3.218138 3.217081 -0.435219 0.001056
317 Cu 1 5.397897 5.397503 0.204600 0.000395
318 Cu 1 5.368106 5.367835 0.264059 0.000271
319 Cu 1 5.388335 5.388061 0.223604 0.000275
320 Cu 1 5.380737 5.380497 0.238767 0.000240
321 O 2 3.240179 3.240098 -0.480278 0.000081
322 Cu 1 5.377622 5.377338 0.245040 0.000283
323 O 2 3.228781 3.228629 -0.457410 0.000152
324 O 2 3.243786 3.242776 -0.486562 0.001010
325 Cu 1 5.384460 5.384024 0.231516 0.000436
326 Cu 1 5.377802 5.377515 0.244684 0.000287
327 Cu 1 5.385638 5.385320 0.229042 0.000318
328 Cu 1 5.379848 5.379783 0.240369 0.000065
329 O 2 3.248439 3.248289 -0.496728 0.000149
330 Cu 1 5.329759 5.329273 0.340968 0.000485
331 O 2 3.229692 3.229664 -0.459356 0.000028
332 O 2 3.241538 3.240977 -0.482515 0.000560
333 Cu 1 5.391497 5.392441 0.216062 -0.000944
334 Cu 1 5.399106 5.398591 0.202304 0.000515
335 Cu 1 5.388908 5.388089 0.223003 0.000819
336 O 2 3.225865 3.225549 -0.451414 0.000316
337 O 2 3.250689 3.253932 -0.504620 -0.003243
338 Cu 1 5.381198 5.380679 0.238123 0.000519
339 Cu 1 5.383166 5.382466 0.234368 0.000700
340 Cu 1 5.388905 5.389129 0.221966 -0.000223
341 O 2 3.228234 3.226308 -0.454543 0.001926
342 Cu 1 5.391430 5.392246 0.216324 -0.000816
343 Cu 1 5.362838 5.362889 0.274274 -0.000051
344 Cu 1 5.371663 5.379216 0.249121 -0.007554
345 Cu 1 5.387383 5.386984 0.225632 0.000399
346 O 2 3.250658 3.251691 -0.502349 -0.001033
347 Cu 1 5.347499 5.347193 0.305308 0.000306
348 O 2 3.247641 3.248552 -0.496194 -0.000911
349 Cu 1 5.385634 5.385316 0.229050 0.000318
350 Cu 1 5.387107 5.386946 0.225947 0.000160
351 Cu 1 5.401268 5.400652 0.198080 0.000616
352 O 2 3.225354 3.224471 -0.449825 0.000883
353 Cu 1 5.394552 5.394419 0.211029 0.000133
354 Cu 1 5.381166 5.380996 0.237837 0.000170
355 Cu 1 5.387710 5.387557 0.224733 0.000153
356 Cu 1 5.385875 5.385764 0.228361 0.000110
357 O 2 3.244682 3.244569 -0.489251 0.000113
358 Cu 1 5.360331 5.360342 0.279326 -0.000011
359 O 2 3.240710 3.240246 -0.480955 0.000464
360 O 2 3.246053 3.245831 -0.491884 0.000222
361 Cu 1 5.381437 5.381755 0.236809 -0.000318
362 Cu 1 5.360921 5.360737 0.278342 0.000184
363 Cu 1 5.381963 5.381878 0.236159 0.000085
364 Cu 1 5.379154 5.381677 0.239169 -0.002522
365 O 2 3.245716 3.245783 -0.491499 -0.000068
366 Cu 1 5.356933 5.356739 0.286328 0.000194
367 O 2 3.228663 3.228573 -0.457236 0.000089
368 O 2 3.246031 3.245676 -0.491708 0.000355
369 Cu 1 5.395833 5.395110 0.209057 0.000723
370 Cu 1 5.368199 5.381664 0.250138 -0.013465
371 Cu 1 5.391926 5.391728 0.216346 0.000198
372 O 2 3.213944 3.227782 -0.441727 -0.013838
373 Cu 1 5.355449 5.355245 0.289306 0.000204
374 O 2 3.232515 3.231068 -0.463583 0.001447
375 O 2 3.238055 3.237287 -0.475342 0.000768
376 Cu 1 5.391350 5.390993 0.217658 0.000357
377 Cu 1 5.386664 5.388362 0.224973 -0.001698
378 Cu 1 5.381870 5.384217 0.233913 -0.002346
379 O 2 3.216787 3.234299 -0.451086 -0.017512
380 Cu 1 5.387364 5.390017 0.222619 -0.002652
381 Cu 1 5.373313 5.374831 0.251856 -0.001519
382 Cu 1 5.363007 5.368975 0.268018 -0.005967
383 Cu 1 5.364990 5.379357 0.255653 -0.014367
384 O 2 3.246108 3.261379 -0.507487 -0.015270
# Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.501 5.489 0.012 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.005 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.715 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.001 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.374
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.001 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.684 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.744
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.748
88 Cu 1 11.000 5.672 5.670 0.003 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.687 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.671 5.668 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.704 0.001 -0.409
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.012
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.501 0.002 -0.005
175 Cu 1 11.000 5.689 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.294
184 O 2 6.000 2.732 2.727 0.005 0.541
185 Cu 1 11.000 5.508 5.502 0.006 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.749
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.276
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.195
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.667 2.782 -0.114 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.732 2.729 0.003 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.001 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.680 5.687 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.683 2.735 -0.051 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.001 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.705
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.670 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.001 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.356
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.285
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.640
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.000 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.001 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.682 5.682 0.000 -0.364
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.288
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.001 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.733 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.667 5.667 -0.000 -0.334
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.695 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.646 2.645 0.000 0.709
337 O 2 6.000 2.732 2.735 -0.003 0.533
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.001 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.675 5.691 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.674 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.000 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.000 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.000 -0.369
364 Cu 1 11.000 5.670 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.707 5.725 -0.018 -0.431
371 Cu 1 11.000 5.681 5.681 -0.001 -0.362
372 O 2 6.000 2.643 2.652 -0.009 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.675 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.713
380 Cu 1 11.000 5.668 5.670 -0.002 -0.337
381 Cu 1 11.000 5.688 5.691 -0.003 -0.380
382 Cu 1 11.000 5.678 5.689 -0.011 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.354952612331545
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -14338.3549526123
Real energy change = -0.0001045207
Predicted change in energy = -0.0000042147
Scaling factor = 0.0939775871
Step size = 0.0081997443
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 134.635
Convergence check :
Max. step size = 0.0081997443
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0003166476
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0005238633
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0000399790
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.1 0.00000501 -14338.3550594604 -1.43E+04
2 OT DIIS 0.15E+00 12.9 0.00000336 -14338.3550773145 -1.79E-05
3 OT DIIS 0.15E+00 12.9 0.00000161 -14338.3550276527 4.97E-05
4 OT DIIS 0.15E+00 13.3 0.00000089 -14338.3549892308 3.84E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -3583.9994984420 0.0005015580
Core density on regular grids: 3583.9999684853 -0.0000315147
Total charge density on r-space grids: 0.0004700433
Total charge density g-space grids: 0.0004700433
Overlap energy of the core charge distribution: 0.00002158026787
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41273821381765
Hartree energy: 2744.84854019234626
Exchange-correlation energy: -2443.36974271226927
Dispersion energy: -2.74299672735754
DFT+U energy: 19.96089970722050
Total energy: -14338.35498923075647
Integrated absolute spin density : 0.8218642705
Ideal and single determinant S**2 : 0.000000 0.267972
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410815 5.408812 0.180374 0.002003
2 O 2 3.280021 3.280860 -0.560881 -0.000838
3 O 2 3.258766 3.259636 -0.518402 -0.000870
4 Cu 1 5.418465 5.417431 0.164104 0.001034
5 Cu 1 5.420424 5.419246 0.160330 0.001178
6 Cu 1 5.413805 5.413196 0.172999 0.000609
7 O 2 3.241217 3.238488 -0.479706 0.002729
8 Cu 1 5.321176 5.311096 0.367728 0.010079
9 Cu 1 5.376823 5.374935 0.248242 0.001888
10 Cu 1 5.383213 5.381009 0.235778 0.002204
11 Cu 1 5.393144 5.391954 0.214902 0.001190
12 O 2 3.227650 3.227798 -0.455448 -0.000148
13 O 2 3.263600 3.264152 -0.527752 -0.000552
14 Cu 1 5.418466 5.417936 0.163598 0.000530
15 Cu 1 5.415584 5.415146 0.169270 0.000439
16 Cu 1 5.414823 5.414212 0.170965 0.000611
17 O 2 3.241395 3.239840 -0.481235 0.001555
18 Cu 1 5.301536 5.299285 0.399179 0.002252
19 Cu 1 5.399393 5.398786 0.201821 0.000607
20 Cu 1 5.391517 5.391160 0.217322 0.000357
21 Cu 1 5.393785 5.393389 0.212826 0.000397
22 O 2 3.232718 3.232926 -0.465644 -0.000208
23 Cu 1 5.401199 5.400587 0.198214 0.000611
24 O 2 3.260291 3.260341 -0.520632 -0.000050
25 Cu 1 5.418736 5.417138 0.164126 0.001598
26 Cu 1 5.415942 5.415001 0.169057 0.000941
27 Cu 1 5.420326 5.418309 0.161366 0.002017
28 O 2 3.241178 3.237481 -0.478658 0.003697
29 Cu 1 5.301773 5.298289 0.399938 0.003483
30 Cu 1 5.406548 5.405566 0.187886 0.000982
31 Cu 1 5.387549 5.387120 0.225331 0.000429
32 Cu 1 5.395656 5.394933 0.209410 0.000723
33 O 2 3.231419 3.231754 -0.463173 -0.000334
34 Cu 1 5.398966 5.398331 0.202703 0.000636
35 O 2 3.261824 3.261705 -0.523529 0.000119
36 O 2 3.252303 3.252585 -0.504889 -0.000282
37 Cu 1 5.322858 5.307615 0.369527 0.015243
38 Cu 1 5.393606 5.390824 0.215570 0.002782
39 Cu 1 5.391486 5.389346 0.219169 0.002140
40 Cu 1 5.388188 5.384881 0.226931 0.003306
41 O 2 3.224448 3.225066 -0.449513 -0.000618
42 Cu 1 5.407649 5.406774 0.185578 0.000875
43 O 2 3.260861 3.260923 -0.521784 -0.000062
44 O 2 3.245666 3.245540 -0.491206 0.000127
45 Cu 1 5.386495 5.380701 0.232804 0.005794
46 Cu 1 5.401815 5.398259 0.199926 0.003556
47 Cu 1 5.398055 5.394619 0.207326 0.003437
48 O 2 3.236210 3.232354 -0.468565 0.003856
49 O 2 3.256645 3.257087 -0.513732 -0.000442
50 Cu 1 5.415259 5.414760 0.169982 0.000499
51 Cu 1 5.419201 5.418544 0.162254 0.000657
52 Cu 1 5.415486 5.414958 0.169556 0.000529
53 O 2 3.241199 3.239602 -0.480801 0.001597
54 Cu 1 5.300307 5.297356 0.402337 0.002951
55 Cu 1 5.401158 5.400563 0.198279 0.000595
56 Cu 1 5.408888 5.408020 0.183093 0.000868
57 Cu 1 5.394982 5.394401 0.210617 0.000581
58 O 2 3.230766 3.230999 -0.461765 -0.000234
59 Cu 1 5.396072 5.394901 0.209027 0.001171
60 O 2 3.260955 3.261118 -0.522073 -0.000163
61 Cu 1 5.416499 5.415801 0.167701 0.000698
62 Cu 1 5.415926 5.415302 0.168772 0.000624
63 Cu 1 5.419179 5.418278 0.162543 0.000902
64 O 2 3.241057 3.239188 -0.480244 0.001869
65 Cu 1 5.292041 5.289417 0.418542 0.002625
66 Cu 1 5.408180 5.407656 0.184164 0.000525
67 Cu 1 5.403923 5.403293 0.192784 0.000631
68 Cu 1 5.405544 5.404974 0.189481 0.000570
69 O 2 3.223252 3.223552 -0.446804 -0.000300
70 Cu 1 5.394355 5.393943 0.211702 0.000413
71 O 2 3.240192 3.240139 -0.480331 0.000052
72 O 2 3.229283 3.229462 -0.458745 -0.000179
73 Cu 1 5.300110 5.294963 0.404927 0.005147
74 Cu 1 5.403653 5.402594 0.193753 0.001059
75 Cu 1 5.395251 5.394361 0.210387 0.000890
76 Cu 1 5.405696 5.404525 0.189779 0.001171
77 O 2 3.229733 3.230169 -0.459902 -0.000437
78 Cu 1 5.388977 5.388242 0.222782 0.000735
79 O 2 3.239819 3.239772 -0.479591 0.000046
80 O 2 3.228176 3.228282 -0.456459 -0.000106
81 Cu 1 5.391322 5.388651 0.220028 0.002671
82 Cu 1 5.390329 5.388527 0.221144 0.001802
83 Cu 1 5.423061 5.421878 0.155061 0.001183
84 O 2 3.238857 3.236051 -0.474908 0.002806
85 Cu 1 5.397354 5.395816 0.206830 0.001538
86 O 2 3.259842 3.260018 -0.519860 -0.000175
87 O 2 3.228133 3.228409 -0.456542 -0.000276
88 Cu 1 5.391639 5.389617 0.218744 0.002022
89 Cu 1 5.423712 5.422695 0.153593 0.001016
90 Cu 1 5.390058 5.388509 0.221433 0.001550
91 O 2 3.238678 3.236036 -0.474713 0.002642
92 Cu 1 5.324449 5.314892 0.360659 0.009557
93 Cu 1 5.370657 5.368252 0.261091 0.002405
94 Cu 1 5.367946 5.366474 0.265579 0.001472
95 Cu 1 5.375141 5.373651 0.251208 0.001489
96 O 2 3.219072 3.219287 -0.438359 -0.000215
97 Cu 1 5.413819 5.413122 0.173059 0.000698
98 Cu 1 5.418563 5.417508 0.163929 0.001055
99 Cu 1 5.420046 5.419021 0.160933 0.001025
100 O 2 3.241032 3.238405 -0.479438 0.002627
101 Cu 1 5.300165 5.296845 0.402990 0.003320
102 Cu 1 5.395431 5.394994 0.209575 0.000438
103 Cu 1 5.396838 5.395700 0.207462 0.001138
104 Cu 1 5.393967 5.393461 0.212573 0.000506
105 O 2 3.232042 3.232405 -0.464447 -0.000363
106 Cu 1 5.400169 5.399447 0.200384 0.000722
107 O 2 3.261840 3.261829 -0.523669 0.000012
108 O 2 3.246067 3.246458 -0.492524 -0.000391
109 Cu 1 5.300500 5.297344 0.402156 0.003157
110 Cu 1 5.400546 5.399876 0.199578 0.000670
111 Cu 1 5.394320 5.393843 0.211837 0.000477
112 Cu 1 5.405624 5.404669 0.189707 0.000955
113 O 2 3.230437 3.230744 -0.461182 -0.000307
114 Cu 1 5.393776 5.393269 0.212955 0.000506
115 O 2 3.239825 3.239801 -0.479626 0.000024
116 O 2 3.230690 3.230833 -0.461523 -0.000143
117 Cu 1 5.390689 5.389357 0.219954 0.001333
118 Cu 1 5.391648 5.390300 0.218052 0.001348
119 Cu 1 5.421174 5.420251 0.158575 0.000923
120 O 2 3.238931 3.236766 -0.475697 0.002164
121 Cu 1 5.403676 5.403029 0.193295 0.000647
122 O 2 3.262315 3.262372 -0.524687 -0.000056
123 O 2 3.227165 3.227337 -0.454502 -0.000172
124 Cu 1 5.410701 5.410128 0.179172 0.000573
125 Cu 1 5.410556 5.409984 0.179460 0.000572
126 Cu 1 5.411122 5.410267 0.178611 0.000856
127 O 2 3.243989 3.241239 -0.485228 0.002750
128 Cu 1 5.311041 5.306885 0.382074 0.004157
129 Cu 1 5.372226 5.371410 0.256364 0.000816
130 Cu 1 5.369763 5.368936 0.261302 0.000827
131 Cu 1 5.386004 5.384902 0.229094 0.001103
132 O 2 3.223539 3.224211 -0.447750 -0.000671
133 O 2 3.250058 3.250358 -0.500417 -0.000300
134 Cu 1 5.389984 5.388844 0.221172 0.001141
135 Cu 1 5.422380 5.421287 0.156333 0.001092
136 Cu 1 5.389712 5.388286 0.222002 0.001426
137 O 2 3.239274 3.236622 -0.475896 0.002652
138 Cu 1 5.309565 5.305727 0.384708 0.003838
139 Cu 1 5.370654 5.369631 0.259716 0.001023
140 Cu 1 5.382608 5.381749 0.235642 0.000859
141 Cu 1 5.372459 5.371581 0.255960 0.000878
142 O 2 3.224554 3.225044 -0.449598 -0.000491
143 Cu 1 5.394590 5.394098 0.211312 0.000492
144 O 2 3.235903 3.235866 -0.471769 0.000036
145 Cu 1 5.321807 5.313667 0.364526 0.008140
146 Cu 1 5.382002 5.380984 0.237014 0.001018
147 Cu 1 5.371216 5.369204 0.259580 0.002011
148 Cu 1 5.374953 5.373355 0.251692 0.001598
149 O 2 3.231162 3.231307 -0.462469 -0.000145
150 Cu 1 5.394847 5.394575 0.210578 0.000272
151 O 2 3.259467 3.259276 -0.518743 0.000190
152 O 2 3.253743 3.253679 -0.507422 0.000064
153 Cu 1 5.397055 5.394830 0.208115 0.002225
154 Cu 1 5.385653 5.381467 0.232880 0.004186
155 Cu 1 5.398234 5.396246 0.205521 0.001988
156 O 2 3.236878 3.233869 -0.470747 0.003010
157 Cu 1 5.392462 5.391761 0.215777 0.000701
158 O 2 3.260305 3.260324 -0.520629 -0.000018
159 O 2 3.229672 3.229859 -0.459532 -0.000187
160 Cu 1 5.423352 5.422434 0.154214 0.000918
161 Cu 1 5.389027 5.387838 0.223135 0.001189
162 Cu 1 5.389793 5.388757 0.221449 0.001036
163 O 2 3.239072 3.236907 -0.475980 0.002165
164 Cu 1 5.323953 5.317619 0.358427 0.006334
165 Cu 1 5.365950 5.364754 0.269296 0.001196
166 Cu 1 5.365430 5.363897 0.270672 0.001533
167 Cu 1 5.374411 5.373126 0.252463 0.001284
168 O 2 3.220182 3.220783 -0.440965 -0.000600
169 O 2 3.254730 3.255032 -0.509761 -0.000302
170 Cu 1 5.423195 5.421955 0.154850 0.001240
171 Cu 1 5.389968 5.388859 0.221172 0.001109
172 Cu 1 5.389953 5.388242 0.221805 0.001711
173 O 2 3.239222 3.236393 -0.475616 0.002829
174 Cu 1 5.309864 5.306572 0.383564 0.003293
175 Cu 1 5.385121 5.384669 0.230210 0.000452
176 Cu 1 5.371344 5.370613 0.258044 0.000731
177 Cu 1 5.371276 5.370379 0.258345 0.000898
178 O 2 3.221982 3.222412 -0.444394 -0.000431
179 Cu 1 5.401185 5.400719 0.198096 0.000467
180 O 2 3.236595 3.236685 -0.473279 -0.000090
181 Cu 1 5.400076 5.397640 0.202284 0.002436
182 Cu 1 5.399728 5.396497 0.203775 0.003232
183 Cu 1 5.385432 5.380285 0.234283 0.005147
184 O 2 3.236669 3.232540 -0.469209 0.004130
185 Cu 1 5.323544 5.315784 0.360671 0.007760
186 Cu 1 5.366975 5.365474 0.267551 0.001501
187 Cu 1 5.373881 5.372524 0.253595 0.001357
188 Cu 1 5.365218 5.362668 0.272113 0.002550
189 O 2 3.219851 3.220473 -0.440325 -0.000622
190 Cu 1 5.394246 5.391752 0.214002 0.002495
191 O 2 3.236165 3.236352 -0.472517 -0.000187
192 O 2 3.237554 3.237310 -0.474864 0.000243
193 Cu 1 5.368554 5.367379 0.264067 0.001176
194 Cu 1 5.346530 5.345129 0.308341 0.001402
195 Cu 1 5.396960 5.396019 0.207021 0.000941
196 O 2 3.231172 3.229477 -0.460649 0.001696
197 Cu 1 5.398155 5.397636 0.204209 0.000519
198 Cu 1 5.393661 5.393598 0.212741 0.000064
199 Cu 1 5.390798 5.390694 0.218508 0.000104
200 Cu 1 5.369062 5.368871 0.262067 0.000191
201 O 2 3.248272 3.247814 -0.496086 0.000458
202 Cu 1 5.333483 5.332940 0.333577 0.000543
203 O 2 3.231975 3.238245 -0.470219 -0.006270
204 O 2 3.173425 3.312101 -0.485525 -0.138676
205 Cu 1 5.401198 5.400899 0.197903 0.000299
206 Cu 1 5.412108 5.412120 0.175772 -0.000012
207 Cu 1 5.373858 5.373379 0.252763 0.000479
208 Cu 1 5.404190 5.404082 0.191728 0.000108
209 O 2 3.232636 3.232425 -0.465061 0.000211
210 Cu 1 5.344037 5.343743 0.312220 0.000294
211 O 2 3.234011 3.233736 -0.467747 0.000275
212 O 2 3.247899 3.243008 -0.490907 0.004891
213 Cu 1 5.361048 5.360712 0.278240 0.000336
214 Cu 1 5.396852 5.396940 0.206208 -0.000087
215 Cu 1 5.389731 5.389503 0.220766 0.000228
216 O 2 3.225260 3.224078 -0.449338 0.001181
217 Cu 1 5.305048 5.305362 0.389590 -0.000315
218 O 2 3.231242 3.239743 -0.470986 -0.008501
219 O 2 3.244643 3.242724 -0.487367 0.001919
220 Cu 1 5.355888 5.355810 0.288302 0.000078
221 Cu 1 5.392464 5.392534 0.215002 -0.000071
222 Cu 1 5.398207 5.397832 0.203962 0.000375
223 O 2 3.224087 3.223693 -0.447780 0.000394
224 Cu 1 5.383526 5.384066 0.232408 -0.000540
225 Cu 1 5.373853 5.377128 0.249019 -0.003275
226 Cu 1 5.397586 5.397870 0.204544 -0.000284
227 Cu 1 5.369048 5.369110 0.261842 -0.000063
228 O 2 3.250996 3.253219 -0.504215 -0.002223
229 O 2 3.220728 3.283772 -0.504500 -0.063044
230 Cu 1 5.387255 5.386523 0.226221 0.000732
231 Cu 1 5.345157 5.344652 0.310192 0.000505
232 Cu 1 5.368083 5.368061 0.263856 0.000022
233 O 2 3.220862 3.218370 -0.439232 0.002492
234 Cu 1 5.400320 5.401121 0.198559 -0.000801
235 Cu 1 5.375662 5.383596 0.240742 -0.007933
236 Cu 1 5.364529 5.364431 0.271040 0.000099
237 Cu 1 5.383418 5.383420 0.233162 -0.000002
238 O 2 3.250064 3.251230 -0.501294 -0.001165
239 Cu 1 5.356479 5.356408 0.287113 0.000071
240 O 2 3.243910 3.246576 -0.490486 -0.002667
241 Cu 1 5.394244 5.393561 0.212195 0.000683
242 Cu 1 5.364951 5.364689 0.270360 0.000263
243 Cu 1 5.394539 5.394294 0.211167 0.000246
244 Cu 1 5.392945 5.392723 0.214332 0.000222
245 O 2 3.239463 3.239191 -0.478654 0.000273
246 Cu 1 5.369197 5.368770 0.262034 0.000427
247 O 2 3.235026 3.234689 -0.469715 0.000337
248 O 2 3.242759 3.241653 -0.484412 0.001107
249 Cu 1 5.370844 5.370231 0.258925 0.000614
250 Cu 1 5.384040 5.383139 0.232821 0.000902
251 Cu 1 5.347564 5.347127 0.305309 0.000438
252 O 2 3.223479 3.222216 -0.445695 0.001263
253 Cu 1 5.342362 5.342085 0.315553 0.000278
254 O 2 3.229563 3.228978 -0.458541 0.000585
255 O 2 3.240820 3.239386 -0.480206 0.001434
256 Cu 1 5.360933 5.360777 0.278289 0.000156
257 Cu 1 5.352845 5.352602 0.294553 0.000243
258 Cu 1 5.370679 5.370182 0.259140 0.000497
259 O 2 3.217526 3.217048 -0.434575 0.000478
260 Cu 1 5.391380 5.391261 0.217359 0.000119
261 Cu 1 5.394900 5.394678 0.210422 0.000223
262 Cu 1 5.384021 5.383761 0.232218 0.000260
263 Cu 1 5.392862 5.392776 0.214362 0.000085
264 O 2 3.241686 3.241453 -0.483140 0.000233
265 O 2 3.236851 3.234762 -0.471614 0.002089
266 Cu 1 5.405566 5.405603 0.188831 -0.000037
267 Cu 1 5.343034 5.342369 0.314598 0.000665
268 Cu 1 5.362912 5.362233 0.274855 0.000680
269 O 2 3.222076 3.221715 -0.443791 0.000362
270 Cu 1 5.389879 5.389742 0.220380 0.000137
271 Cu 1 5.372999 5.372906 0.254096 0.000093
272 Cu 1 5.355057 5.354829 0.290114 0.000229
273 Cu 1 5.376845 5.376752 0.246403 0.000093
274 O 2 3.240303 3.240184 -0.480487 0.000119
275 Cu 1 5.361444 5.361371 0.277184 0.000073
276 O 2 3.226994 3.226955 -0.453949 0.000039
277 Cu 1 5.394237 5.393532 0.212231 0.000705
278 Cu 1 5.352883 5.352175 0.294942 0.000708
279 Cu 1 5.386290 5.385396 0.228314 0.000894
280 O 2 3.226484 3.225344 -0.451828 0.001140
281 Cu 1 5.398179 5.397935 0.203886 0.000244
282 Cu 1 5.357461 5.357039 0.285500 0.000421
283 Cu 1 5.391160 5.391145 0.217695 0.000015
284 Cu 1 5.409576 5.409311 0.181113 0.000265
285 O 2 3.233540 3.233050 -0.466590 0.000490
286 Cu 1 5.361053 5.360878 0.278069 0.000175
287 O 2 3.223067 3.222810 -0.445877 0.000257
288 O 2 3.246751 3.246274 -0.493026 0.000477
289 Cu 1 5.348919 5.348567 0.302514 0.000353
290 O 2 3.234150 3.234706 -0.468855 -0.000556
291 O 2 3.239295 3.235857 -0.475152 0.003438
292 Cu 1 5.373251 5.373217 0.253532 0.000034
293 Cu 1 5.349346 5.349107 0.301547 0.000240
294 Cu 1 5.396760 5.396395 0.206846 0.000365
295 O 2 3.223656 3.223188 -0.446843 0.000468
296 Cu 1 5.400986 5.400623 0.198392 0.000363
297 Cu 1 5.384988 5.384864 0.230148 0.000125
298 Cu 1 5.374544 5.374405 0.251051 0.000138
299 Cu 1 5.379143 5.378971 0.241886 0.000172
300 O 2 3.251656 3.251150 -0.502806 0.000506
301 O 2 3.241112 3.239647 -0.480759 0.001465
302 Cu 1 5.371208 5.370525 0.258267 0.000682
303 Cu 1 5.339544 5.339241 0.321215 0.000302
304 Cu 1 5.359161 5.358971 0.281868 0.000189
305 O 2 3.222847 3.222413 -0.445260 0.000434
306 Cu 1 5.393312 5.393087 0.213600 0.000225
307 Cu 1 5.395418 5.395296 0.209286 0.000122
308 Cu 1 5.373229 5.373056 0.253715 0.000173
309 Cu 1 5.367861 5.367569 0.264570 0.000292
310 O 2 3.240653 3.240602 -0.481254 0.000051
311 Cu 1 5.352358 5.352222 0.295420 0.000136
312 O 2 3.230667 3.230682 -0.461349 -0.000014
313 Cu 1 5.383362 5.383028 0.233611 0.000334
314 Cu 1 5.342754 5.342250 0.314996 0.000505
315 Cu 1 5.374595 5.374227 0.251178 0.000369
316 O 2 3.218114 3.217023 -0.435137 0.001091
317 Cu 1 5.397894 5.397501 0.204605 0.000393
318 Cu 1 5.368102 5.367828 0.264070 0.000275
319 Cu 1 5.388352 5.388084 0.223564 0.000268
320 Cu 1 5.380747 5.380505 0.238747 0.000242
321 O 2 3.240144 3.240090 -0.480234 0.000054
322 Cu 1 5.377617 5.377355 0.245028 0.000262
323 O 2 3.228789 3.228616 -0.457405 0.000174
324 O 2 3.243922 3.242631 -0.486553 0.001290
325 Cu 1 5.384452 5.384018 0.231530 0.000435
326 Cu 1 5.377849 5.377568 0.244583 0.000281
327 Cu 1 5.385606 5.385294 0.229100 0.000313
328 Cu 1 5.379729 5.379659 0.240612 0.000070
329 O 2 3.248434 3.248309 -0.496744 0.000125
330 Cu 1 5.329757 5.329265 0.340979 0.000492
331 O 2 3.229689 3.229665 -0.459354 0.000025
332 O 2 3.241541 3.240985 -0.482525 0.000556
333 Cu 1 5.391750 5.392620 0.215630 -0.000870
334 Cu 1 5.399068 5.398550 0.202382 0.000517
335 Cu 1 5.388904 5.388054 0.223042 0.000850
336 O 2 3.225984 3.225455 -0.451440 0.000529
337 O 2 3.250802 3.253673 -0.504475 -0.002871
338 Cu 1 5.381195 5.380704 0.238101 0.000492
339 Cu 1 5.383164 5.382486 0.234351 0.000678
340 Cu 1 5.388881 5.389088 0.222031 -0.000207
341 O 2 3.228344 3.226193 -0.454536 0.002151
342 Cu 1 5.391392 5.392247 0.216361 -0.000855
343 Cu 1 5.362843 5.362908 0.274249 -0.000065
344 Cu 1 5.371753 5.379176 0.249072 -0.007423
345 Cu 1 5.387340 5.386846 0.225814 0.000495
346 O 2 3.250660 3.251698 -0.502358 -0.001038
347 Cu 1 5.347503 5.347191 0.305306 0.000312
348 O 2 3.247659 3.248531 -0.496190 -0.000873
349 Cu 1 5.385624 5.385319 0.229056 0.000305
350 Cu 1 5.387080 5.386972 0.225948 0.000108
351 Cu 1 5.401272 5.400657 0.198070 0.000615
352 O 2 3.225356 3.224468 -0.449824 0.000888
353 Cu 1 5.394556 5.394437 0.211008 0.000119
354 Cu 1 5.381142 5.380975 0.237882 0.000167
355 Cu 1 5.387647 5.387471 0.224881 0.000176
356 Cu 1 5.385849 5.385748 0.228403 0.000102
357 O 2 3.244682 3.244576 -0.489258 0.000106
358 Cu 1 5.360333 5.360361 0.279306 -0.000028
359 O 2 3.240706 3.240224 -0.480930 0.000483
360 O 2 3.246048 3.245816 -0.491864 0.000232
361 Cu 1 5.381448 5.381759 0.236792 -0.000311
362 Cu 1 5.360935 5.360757 0.278309 0.000178
363 Cu 1 5.381984 5.381851 0.236165 0.000133
364 Cu 1 5.379133 5.381624 0.239243 -0.002492
365 O 2 3.245744 3.245769 -0.491513 -0.000025
366 Cu 1 5.356939 5.356746 0.286315 0.000192
367 O 2 3.228667 3.228567 -0.457234 0.000100
368 O 2 3.246034 3.245649 -0.491683 0.000385
369 Cu 1 5.395843 5.395159 0.208998 0.000684
370 Cu 1 5.368015 5.381692 0.250293 -0.013677
371 Cu 1 5.391940 5.391784 0.216276 0.000156
372 O 2 3.213777 3.227780 -0.441557 -0.014003
373 Cu 1 5.355486 5.355298 0.289216 0.000187
374 O 2 3.232505 3.231124 -0.463629 0.001382
375 O 2 3.238076 3.237277 -0.475353 0.000798
376 Cu 1 5.391417 5.391026 0.217558 0.000391
377 Cu 1 5.386742 5.388349 0.224910 -0.001607
378 Cu 1 5.381960 5.384184 0.233857 -0.002224
379 O 2 3.217083 3.234059 -0.451142 -0.016976
380 Cu 1 5.387218 5.390010 0.222772 -0.002792
381 Cu 1 5.373173 5.374886 0.251940 -0.001713
382 Cu 1 5.363013 5.368970 0.268017 -0.005957
383 Cu 1 5.365010 5.379360 0.255630 -0.014350
384 O 2 3.245825 3.261556 -0.507381 -0.015731
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.730 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.732 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.715 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.001 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.001 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.684 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.747
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.002 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.687 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.671 5.669 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.003 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.704 0.001 -0.409
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.656 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.732 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.012
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.502 0.002 -0.005
175 Cu 1 11.000 5.689 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.650 5.644 0.006 -0.293
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.001 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.781 -0.113 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.729 0.004 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.680 5.686 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.669 -0.002 0.665
229 O 2 6.000 2.684 2.734 -0.050 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.640
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.001 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.682 5.682 0.000 -0.364
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.719 0.001 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.289
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.000 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.733 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.667 5.667 -0.000 -0.334
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.696 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.646 2.645 0.001 0.709
337 O 2 6.000 2.732 2.735 -0.002 0.533
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.675 5.690 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.674 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.000 -0.369
364 Cu 1 11.000 5.670 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.706 5.725 -0.018 -0.431
371 Cu 1 11.000 5.681 5.681 -0.001 -0.362
372 O 2 6.000 2.643 2.652 -0.009 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.676 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.713
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.688 5.691 -0.003 -0.380
382 Cu 1 11.000 5.677 5.688 -0.011 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.011 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.354989843815929
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -14338.3549898438
Real energy change = -0.0000372315
Predicted change in energy = -0.0000022079
Scaling factor = 0.0939775871
Step size = 0.0018748837
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 120.847
Convergence check :
Max. step size = 0.0018748837
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0001172870
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0004005559
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000284239
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Spin 1
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Spin 2
Number of electrons: 1792
Number of occupied orbitals: 1792
Number of molecular orbitals: 1792
Number of orbital functions: 8064
Number of independent orbital functions: 8064
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 200 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.01000000
eps_taylor : 0.10000E-15 max_taylor : 7
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 51.9 0.00000285 -14338.3548546838 -1.43E+04
2 OT DIIS 0.15E+00 13.2 0.00000208 -14338.3548955280 -4.08E-05
3 OT DIIS 0.15E+00 13.0 0.00000120 -14338.3549575810 -6.21E-05
4 OT DIIS 0.15E+00 13.1 0.00000094 -14338.3549775182 -1.99E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -3583.9994984420 0.0005015580
Core density on regular grids: 3583.9999684853 -0.0000315147
Total charge density on r-space grids: 0.0004700433
Total charge density g-space grids: 0.0004700433
Overlap energy of the core charge distribution: 0.00002158026787
Self energy of the core charge distribution: -21802.46444948478165
Core Hamiltonian energy: 7145.41264939759094
Hartree energy: 2744.84853736322975
Exchange-correlation energy: -2443.36963320634504
Dispersion energy: -2.74299672735754
DFT+U energy: 19.96089355922554
Total energy: -14338.35497751816911
Integrated absolute spin density : 0.8172142745
Ideal and single determinant S**2 : 0.000000 0.268352
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.410784 5.408829 0.180387 0.001954
2 O 2 3.280031 3.280863 -0.560894 -0.000832
3 O 2 3.258766 3.259616 -0.518382 -0.000850
4 Cu 1 5.418454 5.417443 0.164103 0.001011
5 Cu 1 5.420421 5.419261 0.160318 0.001160
6 Cu 1 5.413803 5.413202 0.172995 0.000600
7 O 2 3.241192 3.238517 -0.479710 0.002675
8 Cu 1 5.321073 5.311206 0.367721 0.009867
9 Cu 1 5.376791 5.374973 0.248236 0.001819
10 Cu 1 5.383194 5.381031 0.235776 0.002163
11 Cu 1 5.393128 5.391953 0.214919 0.001175
12 O 2 3.227652 3.227786 -0.455438 -0.000134
13 O 2 3.263607 3.264140 -0.527747 -0.000533
14 Cu 1 5.418465 5.417934 0.163601 0.000531
15 Cu 1 5.415579 5.415152 0.169269 0.000427
16 Cu 1 5.414827 5.414221 0.170952 0.000606
17 O 2 3.241392 3.239849 -0.481241 0.001543
18 Cu 1 5.301513 5.299311 0.399175 0.002202
19 Cu 1 5.399385 5.398795 0.201821 0.000590
20 Cu 1 5.391517 5.391174 0.217309 0.000343
21 Cu 1 5.393794 5.393394 0.212812 0.000399
22 O 2 3.232719 3.232919 -0.465638 -0.000200
23 Cu 1 5.401166 5.400593 0.198241 0.000572
24 O 2 3.260275 3.260350 -0.520624 -0.000075
25 Cu 1 5.418724 5.417156 0.164120 0.001569
26 Cu 1 5.415931 5.415003 0.169066 0.000929
27 Cu 1 5.420312 5.418324 0.161364 0.001988
28 O 2 3.241159 3.237515 -0.478674 0.003645
29 Cu 1 5.301754 5.298296 0.399950 0.003458
30 Cu 1 5.406559 5.405568 0.187872 0.000991
31 Cu 1 5.387541 5.387106 0.225353 0.000434
32 Cu 1 5.395662 5.394949 0.209389 0.000713
33 O 2 3.231419 3.231753 -0.463172 -0.000334
34 Cu 1 5.398969 5.398342 0.202689 0.000627
35 O 2 3.261822 3.261700 -0.523522 0.000123
36 O 2 3.252289 3.252589 -0.504878 -0.000300
37 Cu 1 5.322666 5.307763 0.369571 0.014903
38 Cu 1 5.393582 5.390851 0.215566 0.002731
39 Cu 1 5.391457 5.389338 0.219205 0.002119
40 Cu 1 5.388154 5.384912 0.226934 0.003242
41 O 2 3.224451 3.225051 -0.449502 -0.000600
42 Cu 1 5.407650 5.406783 0.185568 0.000867
43 O 2 3.260851 3.260929 -0.521780 -0.000078
44 O 2 3.245649 3.245555 -0.491205 0.000094
45 Cu 1 5.386429 5.380750 0.232821 0.005679
46 Cu 1 5.401790 5.398294 0.199916 0.003495
47 Cu 1 5.398023 5.394640 0.207337 0.003383
48 O 2 3.236195 3.232384 -0.468579 0.003811
49 O 2 3.256652 3.257082 -0.513734 -0.000430
50 Cu 1 5.415252 5.414759 0.169989 0.000494
51 Cu 1 5.419206 5.418551 0.162243 0.000656
52 Cu 1 5.415492 5.414966 0.169541 0.000526
53 O 2 3.241174 3.239630 -0.480804 0.001545
54 Cu 1 5.300289 5.297370 0.402341 0.002919
55 Cu 1 5.401146 5.400552 0.198302 0.000594
56 Cu 1 5.408905 5.408046 0.183049 0.000858
57 Cu 1 5.394993 5.394415 0.210592 0.000578
58 O 2 3.230769 3.230998 -0.461766 -0.000229
59 Cu 1 5.396085 5.394929 0.208986 0.001156
60 O 2 3.260944 3.261114 -0.522058 -0.000169
61 Cu 1 5.416501 5.415807 0.167692 0.000694
62 Cu 1 5.415929 5.415309 0.168762 0.000620
63 Cu 1 5.419178 5.418276 0.162546 0.000902
64 O 2 3.241051 3.239197 -0.480248 0.001854
65 Cu 1 5.292008 5.289421 0.418571 0.002587
66 Cu 1 5.408181 5.407665 0.184154 0.000517
67 Cu 1 5.403926 5.403296 0.192778 0.000629
68 Cu 1 5.405544 5.404986 0.189470 0.000558
69 O 2 3.223256 3.223552 -0.446807 -0.000296
70 Cu 1 5.394338 5.393935 0.211727 0.000403
71 O 2 3.240190 3.240140 -0.480331 0.000050
72 O 2 3.229283 3.229467 -0.458749 -0.000184
73 Cu 1 5.300109 5.295018 0.404873 0.005091
74 Cu 1 5.403660 5.402598 0.193742 0.001062
75 Cu 1 5.395262 5.394379 0.210360 0.000883
76 Cu 1 5.405684 5.404523 0.189794 0.001161
77 O 2 3.229727 3.230160 -0.459887 -0.000433
78 Cu 1 5.388972 5.388248 0.222780 0.000723
79 O 2 3.239817 3.239772 -0.479589 0.000045
80 O 2 3.228170 3.228280 -0.456450 -0.000110
81 Cu 1 5.391322 5.388687 0.219991 0.002634
82 Cu 1 5.390337 5.388549 0.221114 0.001789
83 Cu 1 5.423057 5.421892 0.155051 0.001165
84 O 2 3.238837 3.236062 -0.474900 0.002775
85 Cu 1 5.397373 5.395856 0.206771 0.001517
86 O 2 3.259830 3.260005 -0.519835 -0.000175
87 O 2 3.228128 3.228406 -0.456534 -0.000278
88 Cu 1 5.391662 5.389671 0.218667 0.001991
89 Cu 1 5.423720 5.422718 0.153562 0.001002
90 Cu 1 5.390063 5.388503 0.221434 0.001560
91 O 2 3.238646 3.236042 -0.474688 0.002604
92 Cu 1 5.324374 5.314955 0.360671 0.009420
93 Cu 1 5.370648 5.368310 0.261042 0.002338
94 Cu 1 5.367977 5.366544 0.265478 0.001433
95 Cu 1 5.375153 5.373698 0.251150 0.001455
96 O 2 3.219054 3.219279 -0.438333 -0.000224
97 Cu 1 5.413823 5.413127 0.173050 0.000695
98 Cu 1 5.418559 5.417524 0.163916 0.001035
99 Cu 1 5.420046 5.419031 0.160923 0.001015
100 O 2 3.240990 3.238461 -0.479451 0.002528
101 Cu 1 5.300150 5.296864 0.402985 0.003286
102 Cu 1 5.395413 5.394985 0.209602 0.000428
103 Cu 1 5.396854 5.395706 0.207439 0.001148
104 Cu 1 5.393972 5.393464 0.212564 0.000508
105 O 2 3.232044 3.232397 -0.464441 -0.000353
106 Cu 1 5.400160 5.399451 0.200389 0.000709
107 O 2 3.261830 3.261831 -0.523661 -0.000001
108 O 2 3.246064 3.246451 -0.492515 -0.000387
109 Cu 1 5.300501 5.297378 0.402120 0.003123
110 Cu 1 5.400538 5.399872 0.199590 0.000667
111 Cu 1 5.394312 5.393853 0.211835 0.000460
112 Cu 1 5.405617 5.404657 0.189726 0.000960
113 O 2 3.230435 3.230738 -0.461173 -0.000303
114 Cu 1 5.393770 5.393273 0.212956 0.000497
115 O 2 3.239820 3.239800 -0.479620 0.000020
116 O 2 3.230689 3.230837 -0.461526 -0.000148
117 Cu 1 5.390701 5.389374 0.219924 0.001327
118 Cu 1 5.391637 5.390319 0.218044 0.001318
119 Cu 1 5.421180 5.420262 0.158558 0.000918
120 O 2 3.238903 3.236785 -0.475688 0.002118
121 Cu 1 5.403689 5.403058 0.193253 0.000630
122 O 2 3.262310 3.262372 -0.524682 -0.000061
123 O 2 3.227151 3.227321 -0.454472 -0.000169
124 Cu 1 5.410729 5.410156 0.179115 0.000573
125 Cu 1 5.410558 5.409993 0.179450 0.000565
126 Cu 1 5.411136 5.410271 0.178593 0.000865
127 O 2 3.244012 3.241210 -0.485223 0.002802
128 Cu 1 5.311030 5.306879 0.382091 0.004150
129 Cu 1 5.372235 5.371405 0.256359 0.000830
130 Cu 1 5.369778 5.368982 0.261240 0.000797
131 Cu 1 5.386044 5.384943 0.229013 0.001101
132 O 2 3.223534 3.224219 -0.447754 -0.000685
133 O 2 3.250060 3.250365 -0.500424 -0.000305
134 Cu 1 5.389992 5.388855 0.221152 0.001137
135 Cu 1 5.422387 5.421282 0.156331 0.001105
136 Cu 1 5.389707 5.388282 0.222011 0.001425
137 O 2 3.239266 3.236630 -0.475895 0.002636
138 Cu 1 5.309616 5.305783 0.384601 0.003832
139 Cu 1 5.370670 5.369635 0.259695 0.001036
140 Cu 1 5.382632 5.381768 0.235600 0.000865
141 Cu 1 5.372460 5.371597 0.255943 0.000863
142 O 2 3.224553 3.225014 -0.449567 -0.000462
143 Cu 1 5.394623 5.394184 0.211193 0.000439
144 O 2 3.235873 3.235833 -0.471706 0.000039
145 Cu 1 5.321658 5.313717 0.364625 0.007942
146 Cu 1 5.382014 5.381022 0.236963 0.000992
147 Cu 1 5.371221 5.369244 0.259536 0.001977
148 Cu 1 5.374946 5.373393 0.251660 0.001553
149 O 2 3.231173 3.231307 -0.462480 -0.000133
150 Cu 1 5.394797 5.394592 0.210611 0.000205
151 O 2 3.259466 3.259283 -0.518749 0.000182
152 O 2 3.253733 3.253686 -0.507419 0.000047
153 Cu 1 5.397038 5.394853 0.208109 0.002185
154 Cu 1 5.385606 5.381529 0.232865 0.004078
155 Cu 1 5.398214 5.396264 0.205523 0.001950
156 O 2 3.236834 3.233921 -0.470754 0.002913
157 Cu 1 5.392418 5.391760 0.215822 0.000657
158 O 2 3.260293 3.260336 -0.520628 -0.000043
159 O 2 3.229671 3.229859 -0.459530 -0.000187
160 Cu 1 5.423349 5.422450 0.154201 0.000899
161 Cu 1 5.389014 5.387854 0.223132 0.001160
162 Cu 1 5.389803 5.388772 0.221425 0.001030
163 O 2 3.239048 3.236928 -0.475976 0.002121
164 Cu 1 5.323909 5.317722 0.358369 0.006187
165 Cu 1 5.365948 5.364777 0.269275 0.001171
166 Cu 1 5.365416 5.363927 0.270657 0.001490
167 Cu 1 5.374412 5.373136 0.252451 0.001276
168 O 2 3.220188 3.220743 -0.440932 -0.000555
169 O 2 3.254722 3.255043 -0.509765 -0.000321
170 Cu 1 5.423207 5.421964 0.154830 0.001243
171 Cu 1 5.389970 5.388870 0.221161 0.001100
172 Cu 1 5.389959 5.388258 0.221783 0.001702
173 O 2 3.239226 3.236380 -0.475606 0.002846
174 Cu 1 5.309877 5.306597 0.383526 0.003280
175 Cu 1 5.385099 5.384648 0.230253 0.000451
176 Cu 1 5.371357 5.370640 0.258003 0.000717
177 Cu 1 5.371286 5.370383 0.258331 0.000902
178 O 2 3.221967 3.222411 -0.444378 -0.000445
179 Cu 1 5.401130 5.400731 0.198139 0.000398
180 O 2 3.236592 3.236677 -0.473269 -0.000085
181 Cu 1 5.400052 5.397667 0.202280 0.002385
182 Cu 1 5.399701 5.396510 0.203788 0.003191
183 Cu 1 5.385362 5.380328 0.234310 0.005034
184 O 2 3.236622 3.232608 -0.469230 0.004014
185 Cu 1 5.323501 5.315816 0.360683 0.007686
186 Cu 1 5.366982 5.365476 0.267542 0.001507
187 Cu 1 5.373888 5.372496 0.253615 0.001392
188 Cu 1 5.365234 5.362714 0.272052 0.002521
189 O 2 3.219867 3.220441 -0.440308 -0.000575
190 Cu 1 5.394356 5.391757 0.213887 0.002600
191 O 2 3.236141 3.236347 -0.472488 -0.000206
192 O 2 3.237520 3.237306 -0.474826 0.000214
193 Cu 1 5.368540 5.367426 0.264035 0.001114
194 Cu 1 5.346525 5.345147 0.308328 0.001378
195 Cu 1 5.396956 5.396028 0.207015 0.000928
196 O 2 3.231144 3.229487 -0.460631 0.001657
197 Cu 1 5.398155 5.397642 0.204204 0.000513
198 Cu 1 5.393600 5.393534 0.212866 0.000067
199 Cu 1 5.390782 5.390679 0.218539 0.000103
200 Cu 1 5.369060 5.368899 0.262041 0.000161
201 O 2 3.248251 3.247836 -0.496087 0.000415
202 Cu 1 5.333497 5.332973 0.333530 0.000524
203 O 2 3.232030 3.238216 -0.470247 -0.006186
204 O 2 3.173614 3.312005 -0.485619 -0.138391
205 Cu 1 5.401189 5.400903 0.197908 0.000286
206 Cu 1 5.412089 5.412122 0.175789 -0.000033
207 Cu 1 5.373846 5.373381 0.252773 0.000465
208 Cu 1 5.404193 5.404088 0.191719 0.000105
209 O 2 3.232616 3.232447 -0.465063 0.000169
210 Cu 1 5.344021 5.343747 0.312232 0.000274
211 O 2 3.234034 3.233667 -0.467700 0.000367
212 O 2 3.248283 3.242383 -0.490667 0.005900
213 Cu 1 5.361041 5.360711 0.278248 0.000330
214 Cu 1 5.396869 5.396957 0.206174 -0.000087
215 Cu 1 5.389724 5.389500 0.220775 0.000224
216 O 2 3.225274 3.224075 -0.449349 0.001199
217 Cu 1 5.305007 5.305353 0.389640 -0.000346
218 O 2 3.231223 3.239729 -0.470952 -0.008506
219 O 2 3.244770 3.242542 -0.487312 0.002227
220 Cu 1 5.355886 5.355798 0.288316 0.000088
221 Cu 1 5.392470 5.392569 0.214962 -0.000099
222 Cu 1 5.398220 5.397829 0.203951 0.000391
223 O 2 3.224075 3.223698 -0.447773 0.000376
224 Cu 1 5.383549 5.384050 0.232402 -0.000501
225 Cu 1 5.373884 5.377093 0.249023 -0.003209
226 Cu 1 5.397623 5.397882 0.204495 -0.000259
227 Cu 1 5.369023 5.369104 0.261873 -0.000081
228 O 2 3.251014 3.253200 -0.504214 -0.002186
229 O 2 3.221318 3.283166 -0.504484 -0.061848
230 Cu 1 5.387251 5.386516 0.226234 0.000735
231 Cu 1 5.345154 5.344640 0.310205 0.000514
232 Cu 1 5.368110 5.368085 0.263805 0.000025
233 O 2 3.220860 3.218363 -0.439223 0.002497
234 Cu 1 5.400311 5.401113 0.198577 -0.000802
235 Cu 1 5.375712 5.383583 0.240706 -0.007871
236 Cu 1 5.364539 5.364434 0.271027 0.000105
237 Cu 1 5.383430 5.383407 0.233162 0.000023
238 O 2 3.250119 3.251193 -0.501311 -0.001074
239 Cu 1 5.356483 5.356417 0.287100 0.000066
240 O 2 3.243927 3.246558 -0.490485 -0.002631
241 Cu 1 5.394252 5.393587 0.212162 0.000665
242 Cu 1 5.364936 5.364672 0.270392 0.000264
243 Cu 1 5.394559 5.394314 0.211128 0.000245
244 Cu 1 5.392963 5.392734 0.214303 0.000228
245 O 2 3.239461 3.239194 -0.478655 0.000266
246 Cu 1 5.369200 5.368775 0.262025 0.000425
247 O 2 3.235019 3.234680 -0.469699 0.000339
248 O 2 3.242796 3.241565 -0.484361 0.001231
249 Cu 1 5.370846 5.370231 0.258922 0.000615
250 Cu 1 5.383996 5.383096 0.232908 0.000900
251 Cu 1 5.347574 5.347136 0.305290 0.000438
252 O 2 3.223468 3.222236 -0.445704 0.001232
253 Cu 1 5.342351 5.342093 0.315556 0.000257
254 O 2 3.229574 3.228967 -0.458541 0.000606
255 O 2 3.240790 3.239404 -0.480194 0.001386
256 Cu 1 5.360940 5.360771 0.278289 0.000169
257 Cu 1 5.352831 5.352607 0.294562 0.000224
258 Cu 1 5.370656 5.370195 0.259149 0.000461
259 O 2 3.217549 3.217047 -0.434596 0.000502
260 Cu 1 5.391373 5.391256 0.217371 0.000116
261 Cu 1 5.394900 5.394673 0.210427 0.000227
262 Cu 1 5.384033 5.383767 0.232201 0.000266
263 Cu 1 5.392863 5.392763 0.214374 0.000099
264 O 2 3.241730 3.241435 -0.483165 0.000294
265 O 2 3.236931 3.234694 -0.471625 0.002237
266 Cu 1 5.405573 5.405613 0.188814 -0.000040
267 Cu 1 5.343029 5.342379 0.314592 0.000650
268 Cu 1 5.362910 5.362236 0.274854 0.000674
269 O 2 3.222086 3.221715 -0.443801 0.000371
270 Cu 1 5.389878 5.389743 0.220379 0.000135
271 Cu 1 5.372988 5.372905 0.254107 0.000083
272 Cu 1 5.355056 5.354828 0.290116 0.000228
273 Cu 1 5.376845 5.376751 0.246404 0.000094
274 O 2 3.240319 3.240164 -0.480483 0.000155
275 Cu 1 5.361451 5.361362 0.277187 0.000088
276 O 2 3.226993 3.226960 -0.453953 0.000032
277 Cu 1 5.394216 5.393529 0.212255 0.000687
278 Cu 1 5.352891 5.352191 0.294918 0.000700
279 Cu 1 5.386259 5.385380 0.228361 0.000879
280 O 2 3.226464 3.225351 -0.451815 0.001113
281 Cu 1 5.398180 5.397941 0.203879 0.000239
282 Cu 1 5.357489 5.357044 0.285467 0.000446
283 Cu 1 5.391162 5.391145 0.217693 0.000017
284 Cu 1 5.409586 5.409319 0.181095 0.000267
285 O 2 3.233587 3.233025 -0.466612 0.000562
286 Cu 1 5.361065 5.360871 0.278064 0.000195
287 O 2 3.223068 3.222808 -0.445875 0.000260
288 O 2 3.246673 3.246333 -0.493006 0.000341
289 Cu 1 5.348957 5.348604 0.302440 0.000353
290 O 2 3.234191 3.234684 -0.468874 -0.000493
291 O 2 3.239180 3.235978 -0.475158 0.003201
292 Cu 1 5.373244 5.373221 0.253535 0.000023
293 Cu 1 5.349352 5.349109 0.301538 0.000243
294 Cu 1 5.396773 5.396410 0.206817 0.000363
295 O 2 3.223669 3.223186 -0.446855 0.000483
296 Cu 1 5.400968 5.400604 0.198428 0.000365
297 Cu 1 5.384987 5.384869 0.230144 0.000118
298 Cu 1 5.374525 5.374350 0.251124 0.000175
299 Cu 1 5.379142 5.378971 0.241887 0.000171
300 O 2 3.251661 3.251166 -0.502827 0.000496
301 O 2 3.241028 3.239745 -0.480773 0.001283
302 Cu 1 5.371188 5.370511 0.258301 0.000678
303 Cu 1 5.339545 5.339242 0.321213 0.000303
304 Cu 1 5.359178 5.358991 0.281830 0.000187
305 O 2 3.222847 3.222420 -0.445267 0.000427
306 Cu 1 5.393297 5.393073 0.213630 0.000224
307 Cu 1 5.395408 5.395289 0.209303 0.000119
308 Cu 1 5.373222 5.373050 0.253728 0.000171
309 Cu 1 5.367850 5.367556 0.264594 0.000294
310 O 2 3.240652 3.240616 -0.481268 0.000036
311 Cu 1 5.352350 5.352217 0.295433 0.000133
312 O 2 3.230665 3.230685 -0.461349 -0.000020
313 Cu 1 5.383350 5.383024 0.233626 0.000326
314 Cu 1 5.342743 5.342248 0.315010 0.000495
315 Cu 1 5.374578 5.374202 0.251220 0.000376
316 O 2 3.218119 3.216994 -0.435113 0.001125
317 Cu 1 5.397909 5.397522 0.204569 0.000387
318 Cu 1 5.368106 5.367826 0.264068 0.000280
319 Cu 1 5.388355 5.388085 0.223560 0.000269
320 Cu 1 5.380748 5.380498 0.238754 0.000250
321 O 2 3.240126 3.240087 -0.480213 0.000039
322 Cu 1 5.377619 5.377365 0.245016 0.000255
323 O 2 3.228807 3.228624 -0.457431 0.000183
324 O 2 3.244007 3.242538 -0.486545 0.001468
325 Cu 1 5.384438 5.384000 0.231562 0.000438
326 Cu 1 5.377857 5.377571 0.244572 0.000286
327 Cu 1 5.385598 5.385287 0.229116 0.000311
328 Cu 1 5.379696 5.379608 0.240695 0.000088
329 O 2 3.248443 3.248335 -0.496778 0.000107
330 Cu 1 5.329759 5.329256 0.340985 0.000503
331 O 2 3.229696 3.229661 -0.459357 0.000036
332 O 2 3.241536 3.240979 -0.482515 0.000557
333 Cu 1 5.391890 5.392666 0.215443 -0.000776
334 Cu 1 5.399072 5.398566 0.202362 0.000506
335 Cu 1 5.388896 5.388015 0.223089 0.000881
336 O 2 3.226070 3.225291 -0.451361 0.000779
337 O 2 3.251097 3.253220 -0.504316 -0.002123
338 Cu 1 5.381198 5.380718 0.238084 0.000480
339 Cu 1 5.383155 5.382496 0.234349 0.000659
340 Cu 1 5.388838 5.389032 0.222130 -0.000194
341 O 2 3.228420 3.226076 -0.454496 0.002344
342 Cu 1 5.391345 5.392220 0.216436 -0.000875
343 Cu 1 5.362836 5.362915 0.274249 -0.000078
344 Cu 1 5.371810 5.379156 0.249035 -0.007346
345 Cu 1 5.387315 5.386736 0.225949 0.000580
346 O 2 3.250648 3.251715 -0.502363 -0.001066
347 Cu 1 5.347502 5.347184 0.305313 0.000318
348 O 2 3.247695 3.248500 -0.496195 -0.000805
349 Cu 1 5.385640 5.385349 0.229010 0.000291
350 Cu 1 5.387056 5.386997 0.225946 0.000059
351 Cu 1 5.401254 5.400659 0.198087 0.000596
352 O 2 3.225366 3.224462 -0.449828 0.000905
353 Cu 1 5.394568 5.394445 0.210987 0.000123
354 Cu 1 5.381141 5.380975 0.237884 0.000166
355 Cu 1 5.387591 5.387388 0.225021 0.000202
356 Cu 1 5.385837 5.385736 0.228427 0.000101
357 O 2 3.244661 3.244604 -0.489265 0.000057
358 Cu 1 5.360328 5.360370 0.279302 -0.000043
359 O 2 3.240712 3.240211 -0.480923 0.000501
360 O 2 3.246066 3.245808 -0.491873 0.000258
361 Cu 1 5.381459 5.381766 0.236775 -0.000307
362 Cu 1 5.360944 5.360774 0.278282 0.000170
363 Cu 1 5.382006 5.381827 0.236167 0.000179
364 Cu 1 5.379145 5.381602 0.239253 -0.002457
365 O 2 3.245762 3.245767 -0.491529 -0.000005
366 Cu 1 5.356944 5.356751 0.286305 0.000192
367 O 2 3.228682 3.228552 -0.457235 0.000130
368 O 2 3.246035 3.245643 -0.491678 0.000392
369 Cu 1 5.395813 5.395152 0.209035 0.000662
370 Cu 1 5.367890 5.381713 0.250397 -0.013823
371 Cu 1 5.391911 5.391815 0.216274 0.000096
372 O 2 3.213655 3.227791 -0.441446 -0.014136
373 Cu 1 5.355503 5.355330 0.289167 0.000173
374 O 2 3.232501 3.231169 -0.463670 0.001332
375 O 2 3.238067 3.237311 -0.475377 0.000756
376 Cu 1 5.391488 5.391031 0.217480 0.000457
377 Cu 1 5.386817 5.388332 0.224851 -0.001515
378 Cu 1 5.382065 5.384169 0.233767 -0.002104
379 O 2 3.217288 3.233884 -0.451172 -0.016596
380 Cu 1 5.387054 5.390000 0.222946 -0.002946
381 Cu 1 5.373072 5.374888 0.252040 -0.001816
382 Cu 1 5.363027 5.368935 0.268038 -0.005908
383 Cu 1 5.364978 5.379384 0.255638 -0.014406
384 O 2 3.245590 3.261689 -0.507279 -0.016099
# Total charge and spin 1792.000000 1792.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.707 5.704 0.002 -0.411
2 O 2 6.000 2.809 2.808 0.001 0.383
3 O 2 6.000 2.750 2.750 -0.000 0.500
4 Cu 1 11.000 5.729 5.727 0.002 -0.456
5 Cu 1 11.000 5.730 5.728 0.002 -0.458
6 Cu 1 11.000 5.715 5.714 0.001 -0.429
7 O 2 6.000 2.736 2.734 0.002 0.530
8 Cu 1 11.000 5.499 5.492 0.007 0.009
9 Cu 1 11.000 5.656 5.655 0.001 -0.311
10 Cu 1 11.000 5.652 5.651 0.001 -0.303
11 Cu 1 11.000 5.690 5.689 0.000 -0.379
12 O 2 6.000 2.618 2.617 0.001 0.765
13 O 2 6.000 2.755 2.755 -0.000 0.490
14 Cu 1 11.000 5.729 5.728 0.001 -0.456
15 Cu 1 11.000 5.715 5.714 0.001 -0.429
16 Cu 1 11.000 5.715 5.714 0.001 -0.429
17 O 2 6.000 2.736 2.734 0.001 0.530
18 Cu 1 11.000 5.497 5.495 0.001 0.008
19 Cu 1 11.000 5.702 5.702 0.000 -0.404
20 Cu 1 11.000 5.684 5.684 0.000 -0.368
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 O 2 6.000 2.620 2.620 0.000 0.760
23 Cu 1 11.000 5.702 5.701 0.001 -0.404
24 O 2 6.000 2.691 2.690 0.001 0.619
25 Cu 1 11.000 5.729 5.727 0.003 -0.456
26 Cu 1 11.000 5.716 5.714 0.002 -0.430
27 Cu 1 11.000 5.730 5.727 0.003 -0.458
28 O 2 6.000 2.736 2.733 0.003 0.531
29 Cu 1 11.000 5.497 5.495 0.002 0.008
30 Cu 1 11.000 5.698 5.698 0.000 -0.396
31 Cu 1 11.000 5.686 5.685 0.000 -0.371
32 Cu 1 11.000 5.688 5.688 0.000 -0.376
33 O 2 6.000 2.620 2.620 0.000 0.760
34 Cu 1 11.000 5.699 5.699 0.000 -0.398
35 O 2 6.000 2.691 2.691 0.001 0.618
36 O 2 6.000 2.697 2.697 0.000 0.606
37 Cu 1 11.000 5.500 5.489 0.011 0.011
38 Cu 1 11.000 5.650 5.649 0.002 -0.299
39 Cu 1 11.000 5.689 5.689 0.001 -0.378
40 Cu 1 11.000 5.653 5.651 0.002 -0.305
41 O 2 6.000 2.617 2.616 0.001 0.767
42 Cu 1 11.000 5.700 5.698 0.001 -0.398
43 O 2 6.000 2.691 2.690 0.001 0.618
44 O 2 6.000 2.692 2.691 0.000 0.617
45 Cu 1 11.000 5.650 5.644 0.006 -0.294
46 Cu 1 11.000 5.675 5.670 0.004 -0.345
47 Cu 1 11.000 5.673 5.669 0.004 -0.342
48 O 2 6.000 2.731 2.727 0.004 0.541
49 O 2 6.000 2.751 2.751 0.000 0.498
50 Cu 1 11.000 5.716 5.715 0.001 -0.430
51 Cu 1 11.000 5.729 5.728 0.001 -0.457
52 Cu 1 11.000 5.715 5.715 0.001 -0.430
53 O 2 6.000 2.735 2.734 0.001 0.531
54 Cu 1 11.000 5.496 5.494 0.002 0.009
55 Cu 1 11.000 5.688 5.688 0.000 -0.375
56 Cu 1 11.000 5.698 5.698 0.000 -0.396
57 Cu 1 11.000 5.687 5.687 0.000 -0.375
58 O 2 6.000 2.620 2.620 0.000 0.760
59 Cu 1 11.000 5.691 5.689 0.001 -0.380
60 O 2 6.000 2.691 2.690 0.001 0.619
61 Cu 1 11.000 5.716 5.715 0.001 -0.431
62 Cu 1 11.000 5.716 5.715 0.001 -0.430
63 Cu 1 11.000 5.729 5.728 0.001 -0.457
64 O 2 6.000 2.735 2.734 0.002 0.531
65 Cu 1 11.000 5.498 5.497 0.002 0.005
66 Cu 1 11.000 5.687 5.687 0.000 -0.375
67 Cu 1 11.000 5.689 5.689 0.000 -0.378
68 Cu 1 11.000 5.685 5.684 0.000 -0.369
69 O 2 6.000 2.619 2.619 0.000 0.763
70 Cu 1 11.000 5.686 5.685 0.000 -0.371
71 O 2 6.000 2.621 2.621 0.000 0.759
72 O 2 6.000 2.627 2.626 0.000 0.747
73 Cu 1 11.000 5.496 5.493 0.003 0.011
74 Cu 1 11.000 5.684 5.684 0.001 -0.368
75 Cu 1 11.000 5.689 5.688 0.000 -0.377
76 Cu 1 11.000 5.704 5.704 0.001 -0.408
77 O 2 6.000 2.620 2.620 0.000 0.760
78 Cu 1 11.000 5.687 5.686 0.001 -0.373
79 O 2 6.000 2.621 2.620 0.000 0.759
80 O 2 6.000 2.628 2.628 0.000 0.745
81 Cu 1 11.000 5.672 5.669 0.003 -0.340
82 Cu 1 11.000 5.671 5.669 0.002 -0.339
83 Cu 1 11.000 5.716 5.714 0.002 -0.429
84 O 2 6.000 2.733 2.731 0.003 0.536
85 Cu 1 11.000 5.699 5.698 0.002 -0.397
86 O 2 6.000 2.691 2.690 0.001 0.619
87 O 2 6.000 2.626 2.626 0.000 0.747
88 Cu 1 11.000 5.672 5.670 0.002 -0.342
89 Cu 1 11.000 5.716 5.714 0.002 -0.430
90 Cu 1 11.000 5.670 5.669 0.002 -0.339
91 O 2 6.000 2.733 2.731 0.003 0.536
92 Cu 1 11.000 5.509 5.502 0.007 -0.011
93 Cu 1 11.000 5.616 5.614 0.001 -0.230
94 Cu 1 11.000 5.644 5.643 0.001 -0.287
95 Cu 1 11.000 5.644 5.643 0.001 -0.287
96 O 2 6.000 2.617 2.616 0.001 0.767
97 Cu 1 11.000 5.715 5.714 0.001 -0.429
98 Cu 1 11.000 5.729 5.727 0.002 -0.456
99 Cu 1 11.000 5.730 5.728 0.002 -0.458
100 O 2 6.000 2.736 2.734 0.002 0.530
101 Cu 1 11.000 5.496 5.494 0.002 0.010
102 Cu 1 11.000 5.687 5.687 0.000 -0.375
103 Cu 1 11.000 5.704 5.704 0.000 -0.408
104 Cu 1 11.000 5.686 5.686 0.000 -0.372
105 O 2 6.000 2.619 2.619 0.000 0.761
106 Cu 1 11.000 5.699 5.699 0.001 -0.398
107 O 2 6.000 2.691 2.691 0.001 0.618
108 O 2 6.000 2.695 2.695 0.000 0.610
109 Cu 1 11.000 5.496 5.494 0.002 0.010
110 Cu 1 11.000 5.688 5.687 0.000 -0.375
111 Cu 1 11.000 5.685 5.684 0.000 -0.369
112 Cu 1 11.000 5.700 5.700 0.000 -0.400
113 O 2 6.000 2.620 2.620 0.000 0.761
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 O 2 6.000 2.621 2.621 0.000 0.759
116 O 2 6.000 2.627 2.627 0.000 0.745
117 Cu 1 11.000 5.671 5.669 0.002 -0.340
118 Cu 1 11.000 5.671 5.670 0.002 -0.341
119 Cu 1 11.000 5.715 5.714 0.002 -0.429
120 O 2 6.000 2.733 2.731 0.002 0.535
121 Cu 1 11.000 5.695 5.694 0.001 -0.389
122 O 2 6.000 2.691 2.691 0.001 0.618
123 O 2 6.000 2.626 2.626 0.000 0.748
124 Cu 1 11.000 5.714 5.713 0.001 -0.427
125 Cu 1 11.000 5.714 5.713 0.001 -0.428
126 Cu 1 11.000 5.714 5.713 0.001 -0.427
127 O 2 6.000 2.737 2.735 0.002 0.528
128 Cu 1 11.000 5.504 5.502 0.003 -0.006
129 Cu 1 11.000 5.644 5.644 0.001 -0.288
130 Cu 1 11.000 5.647 5.647 0.000 -0.294
131 Cu 1 11.000 5.689 5.688 0.000 -0.377
132 O 2 6.000 2.618 2.618 -0.000 0.764
133 O 2 6.000 2.692 2.692 0.000 0.617
134 Cu 1 11.000 5.670 5.669 0.002 -0.339
135 Cu 1 11.000 5.716 5.714 0.002 -0.429
136 Cu 1 11.000 5.671 5.669 0.002 -0.339
137 O 2 6.000 2.734 2.731 0.002 0.535
138 Cu 1 11.000 5.503 5.501 0.002 -0.004
139 Cu 1 11.000 5.643 5.642 0.001 -0.285
140 Cu 1 11.000 5.689 5.689 0.001 -0.378
141 Cu 1 11.000 5.645 5.644 0.001 -0.289
142 O 2 6.000 2.618 2.617 0.000 0.765
143 Cu 1 11.000 5.705 5.704 0.001 -0.409
144 O 2 6.000 2.620 2.619 0.000 0.761
145 Cu 1 11.000 5.499 5.493 0.006 0.008
146 Cu 1 11.000 5.687 5.687 0.000 -0.375
147 Cu 1 11.000 5.653 5.652 0.001 -0.305
148 Cu 1 11.000 5.655 5.655 0.001 -0.310
149 O 2 6.000 2.618 2.617 0.001 0.764
150 Cu 1 11.000 5.708 5.707 0.001 -0.415
151 O 2 6.000 2.690 2.689 0.001 0.621
152 O 2 6.000 2.696 2.695 0.000 0.609
153 Cu 1 11.000 5.672 5.669 0.003 -0.341
154 Cu 1 11.000 5.649 5.644 0.005 -0.293
155 Cu 1 11.000 5.673 5.670 0.003 -0.342
156 O 2 6.000 2.731 2.728 0.003 0.540
157 Cu 1 11.000 5.702 5.701 0.001 -0.404
158 O 2 6.000 2.690 2.690 0.001 0.620
159 O 2 6.000 2.628 2.628 0.000 0.745
160 Cu 1 11.000 5.716 5.714 0.001 -0.430
161 Cu 1 11.000 5.670 5.669 0.002 -0.339
162 Cu 1 11.000 5.670 5.669 0.001 -0.339
163 O 2 6.000 2.733 2.731 0.002 0.535
164 Cu 1 11.000 5.508 5.504 0.004 -0.012
165 Cu 1 11.000 5.644 5.643 0.001 -0.287
166 Cu 1 11.000 5.616 5.615 0.001 -0.230
167 Cu 1 11.000 5.643 5.643 0.001 -0.286
168 O 2 6.000 2.617 2.616 0.000 0.767
169 O 2 6.000 2.695 2.695 0.000 0.610
170 Cu 1 11.000 5.716 5.714 0.002 -0.430
171 Cu 1 11.000 5.670 5.669 0.002 -0.339
172 Cu 1 11.000 5.671 5.669 0.002 -0.340
173 O 2 6.000 2.734 2.731 0.003 0.535
174 Cu 1 11.000 5.504 5.502 0.002 -0.005
175 Cu 1 11.000 5.689 5.688 0.000 -0.377
176 Cu 1 11.000 5.645 5.644 0.001 -0.289
177 Cu 1 11.000 5.643 5.642 0.000 -0.285
178 O 2 6.000 2.617 2.617 0.000 0.765
179 Cu 1 11.000 5.704 5.705 -0.002 -0.409
180 O 2 6.000 2.620 2.619 0.000 0.761
181 Cu 1 11.000 5.673 5.670 0.003 -0.343
182 Cu 1 11.000 5.674 5.670 0.004 -0.344
183 Cu 1 11.000 5.649 5.644 0.006 -0.293
184 O 2 6.000 2.732 2.727 0.004 0.541
185 Cu 1 11.000 5.508 5.502 0.005 -0.010
186 Cu 1 11.000 5.645 5.644 0.001 -0.288
187 Cu 1 11.000 5.644 5.643 0.001 -0.288
188 Cu 1 11.000 5.615 5.613 0.002 -0.228
189 O 2 6.000 2.617 2.617 0.001 0.766
190 Cu 1 11.000 5.701 5.703 -0.002 -0.404
191 O 2 6.000 2.620 2.619 0.001 0.761
192 O 2 6.000 2.625 2.625 0.000 0.750
193 Cu 1 11.000 5.657 5.657 0.001 -0.314
194 Cu 1 11.000 5.632 5.631 0.001 -0.264
195 Cu 1 11.000 5.665 5.664 0.001 -0.329
196 O 2 6.000 2.656 2.655 0.002 0.689
197 Cu 1 11.000 5.670 5.669 0.001 -0.339
198 Cu 1 11.000 5.679 5.679 0.001 -0.358
199 Cu 1 11.000 5.663 5.662 0.000 -0.325
200 Cu 1 11.000 5.638 5.638 0.000 -0.277
201 O 2 6.000 2.651 2.650 0.000 0.699
202 Cu 1 11.000 5.598 5.598 -0.000 -0.196
203 O 2 6.000 2.660 2.664 -0.004 0.676
204 O 2 6.000 2.668 2.781 -0.113 0.551
205 Cu 1 11.000 5.668 5.668 0.000 -0.336
206 Cu 1 11.000 5.680 5.680 0.000 -0.360
207 Cu 1 11.000 5.663 5.662 0.001 -0.325
208 Cu 1 11.000 5.688 5.688 0.000 -0.377
209 O 2 6.000 2.658 2.657 0.000 0.685
210 Cu 1 11.000 5.600 5.599 0.000 -0.199
211 O 2 6.000 2.669 2.669 0.000 0.662
212 O 2 6.000 2.733 2.728 0.005 0.538
213 Cu 1 11.000 5.657 5.658 -0.001 -0.315
214 Cu 1 11.000 5.683 5.683 0.000 -0.367
215 Cu 1 11.000 5.674 5.674 -0.000 -0.347
216 O 2 6.000 2.647 2.646 0.001 0.707
217 Cu 1 11.000 5.532 5.533 -0.001 -0.065
218 O 2 6.000 2.670 2.677 -0.007 0.653
219 O 2 6.000 2.741 2.739 0.002 0.520
220 Cu 1 11.000 5.655 5.655 -0.000 -0.310
221 Cu 1 11.000 5.674 5.674 0.000 -0.349
222 Cu 1 11.000 5.672 5.672 -0.000 -0.344
223 O 2 6.000 2.648 2.647 0.000 0.705
224 Cu 1 11.000 5.664 5.665 -0.000 -0.329
225 Cu 1 11.000 5.680 5.686 -0.007 -0.366
226 Cu 1 11.000 5.703 5.703 -0.000 -0.406
227 Cu 1 11.000 5.666 5.666 -0.000 -0.331
228 O 2 6.000 2.667 2.668 -0.002 0.665
229 O 2 6.000 2.684 2.734 -0.049 0.582
230 Cu 1 11.000 5.668 5.669 -0.000 -0.337
231 Cu 1 11.000 5.648 5.648 -0.000 -0.296
232 Cu 1 11.000 5.651 5.650 0.000 -0.301
233 O 2 6.000 2.648 2.646 0.002 0.706
234 Cu 1 11.000 5.679 5.678 0.000 -0.357
235 Cu 1 11.000 5.680 5.697 -0.017 -0.377
236 Cu 1 11.000 5.658 5.658 -0.000 -0.317
237 Cu 1 11.000 5.687 5.687 0.000 -0.373
238 O 2 6.000 2.669 2.669 -0.001 0.662
239 Cu 1 11.000 5.639 5.639 0.000 -0.278
240 O 2 6.000 2.666 2.667 -0.001 0.667
241 Cu 1 11.000 5.669 5.669 0.000 -0.338
242 Cu 1 11.000 5.630 5.630 0.000 -0.260
243 Cu 1 11.000 5.679 5.678 0.001 -0.357
244 Cu 1 11.000 5.672 5.672 0.000 -0.344
245 O 2 6.000 2.639 2.639 0.000 0.722
246 Cu 1 11.000 5.637 5.637 0.000 -0.274
247 O 2 6.000 2.637 2.636 0.001 0.727
248 O 2 6.000 2.729 2.728 0.001 0.544
249 Cu 1 11.000 5.657 5.657 0.001 -0.314
250 Cu 1 11.000 5.671 5.670 0.001 -0.341
251 Cu 1 11.000 5.642 5.642 0.000 -0.284
252 O 2 6.000 2.653 2.651 0.001 0.696
253 Cu 1 11.000 5.626 5.626 0.000 -0.252
254 O 2 6.000 2.680 2.679 0.001 0.640
255 O 2 6.000 2.722 2.721 0.001 0.556
256 Cu 1 11.000 5.656 5.656 0.000 -0.312
257 Cu 1 11.000 5.657 5.657 0.000 -0.315
258 Cu 1 11.000 5.648 5.647 0.000 -0.295
259 O 2 6.000 2.645 2.645 0.000 0.710
260 Cu 1 11.000 5.669 5.668 0.000 -0.337
261 Cu 1 11.000 5.681 5.681 0.001 -0.362
262 Cu 1 11.000 5.717 5.717 0.000 -0.435
263 Cu 1 11.000 5.690 5.690 0.000 -0.379
264 O 2 6.000 2.679 2.678 0.000 0.643
265 O 2 6.000 2.736 2.734 0.002 0.530
266 Cu 1 11.000 5.680 5.680 0.000 -0.361
267 Cu 1 11.000 5.635 5.635 0.000 -0.270
268 Cu 1 11.000 5.642 5.642 0.000 -0.284
269 O 2 6.000 2.652 2.652 0.000 0.696
270 Cu 1 11.000 5.664 5.664 0.000 -0.327
271 Cu 1 11.000 5.661 5.660 0.000 -0.321
272 Cu 1 11.000 5.636 5.636 0.000 -0.272
273 Cu 1 11.000 5.652 5.652 0.000 -0.304
274 O 2 6.000 2.673 2.673 0.000 0.655
275 Cu 1 11.000 5.674 5.674 0.000 -0.349
276 O 2 6.000 2.674 2.674 0.000 0.651
277 Cu 1 11.000 5.672 5.672 0.001 -0.344
278 Cu 1 11.000 5.636 5.636 0.000 -0.272
279 Cu 1 11.000 5.670 5.670 0.001 -0.340
280 O 2 6.000 2.649 2.648 0.001 0.703
281 Cu 1 11.000 5.656 5.656 0.000 -0.312
282 Cu 1 11.000 5.663 5.663 0.000 -0.326
283 Cu 1 11.000 5.669 5.669 0.000 -0.338
284 Cu 1 11.000 5.699 5.698 0.001 -0.397
285 O 2 6.000 2.668 2.668 0.000 0.664
286 Cu 1 11.000 5.683 5.683 0.000 -0.366
287 O 2 6.000 2.684 2.684 0.000 0.631
288 O 2 6.000 2.718 2.718 0.000 0.564
289 Cu 1 11.000 5.615 5.615 0.000 -0.230
290 O 2 6.000 2.658 2.658 -0.000 0.684
291 O 2 6.000 2.743 2.740 0.003 0.517
292 Cu 1 11.000 5.649 5.649 0.000 -0.299
293 Cu 1 11.000 5.652 5.651 0.000 -0.303
294 Cu 1 11.000 5.676 5.676 -0.000 -0.352
295 O 2 6.000 2.650 2.649 0.001 0.701
296 Cu 1 11.000 5.668 5.667 0.001 -0.335
297 Cu 1 11.000 5.679 5.679 0.000 -0.358
298 Cu 1 11.000 5.682 5.682 0.000 -0.364
299 Cu 1 11.000 5.664 5.664 0.000 -0.327
300 O 2 6.000 2.674 2.673 0.000 0.653
301 O 2 6.000 2.721 2.720 0.001 0.560
302 Cu 1 11.000 5.645 5.645 0.000 -0.290
303 Cu 1 11.000 5.644 5.644 0.000 -0.289
304 Cu 1 11.000 5.649 5.649 0.000 -0.297
305 O 2 6.000 2.652 2.652 0.000 0.696
306 Cu 1 11.000 5.651 5.651 0.000 -0.302
307 Cu 1 11.000 5.662 5.662 0.000 -0.325
308 Cu 1 11.000 5.647 5.647 0.000 -0.295
309 Cu 1 11.000 5.666 5.666 0.000 -0.333
310 O 2 6.000 2.674 2.673 0.000 0.653
311 Cu 1 11.000 5.609 5.609 0.000 -0.218
312 O 2 6.000 2.635 2.635 0.000 0.729
313 Cu 1 11.000 5.666 5.665 0.000 -0.331
314 Cu 1 11.000 5.649 5.649 0.000 -0.298
315 Cu 1 11.000 5.665 5.664 0.001 -0.329
316 O 2 6.000 2.645 2.644 0.001 0.711
317 Cu 1 11.000 5.656 5.655 0.000 -0.311
318 Cu 1 11.000 5.677 5.677 0.000 -0.353
319 Cu 1 11.000 5.651 5.651 0.000 -0.302
320 Cu 1 11.000 5.650 5.650 0.000 -0.300
321 O 2 6.000 2.676 2.676 0.000 0.648
322 Cu 1 11.000 5.640 5.640 0.000 -0.280
323 O 2 6.000 2.639 2.639 0.000 0.722
324 O 2 6.000 2.734 2.732 0.001 0.534
325 Cu 1 11.000 5.658 5.658 0.000 -0.316
326 Cu 1 11.000 5.665 5.665 0.001 -0.330
327 Cu 1 11.000 5.660 5.660 0.000 -0.320
328 Cu 1 11.000 5.667 5.667 -0.000 -0.334
329 O 2 6.000 2.655 2.654 0.000 0.691
330 Cu 1 11.000 5.590 5.590 0.000 -0.181
331 O 2 6.000 2.647 2.647 0.000 0.706
332 O 2 6.000 2.724 2.724 0.001 0.552
333 Cu 1 11.000 5.696 5.696 -0.001 -0.392
334 Cu 1 11.000 5.681 5.681 0.000 -0.361
335 Cu 1 11.000 5.683 5.683 0.000 -0.365
336 O 2 6.000 2.646 2.645 0.001 0.709
337 O 2 6.000 2.733 2.734 -0.002 0.533
338 Cu 1 11.000 5.672 5.672 0.000 -0.343
339 Cu 1 11.000 5.670 5.671 -0.001 -0.341
340 Cu 1 11.000 5.691 5.691 -0.000 -0.382
341 O 2 6.000 2.644 2.642 0.002 0.714
342 Cu 1 11.000 5.673 5.673 -0.000 -0.346
343 Cu 1 11.000 5.661 5.661 -0.000 -0.323
344 Cu 1 11.000 5.675 5.690 -0.016 -0.365
345 Cu 1 11.000 5.705 5.704 0.001 -0.408
346 O 2 6.000 2.674 2.675 -0.001 0.652
347 Cu 1 11.000 5.633 5.633 0.000 -0.266
348 O 2 6.000 2.666 2.666 -0.000 0.668
349 Cu 1 11.000 5.668 5.668 -0.000 -0.336
350 Cu 1 11.000 5.666 5.666 0.000 -0.333
351 Cu 1 11.000 5.680 5.680 -0.001 -0.360
352 O 2 6.000 2.646 2.645 0.001 0.709
353 Cu 1 11.000 5.661 5.660 0.000 -0.321
354 Cu 1 11.000 5.674 5.673 0.000 -0.347
355 Cu 1 11.000 5.694 5.694 0.001 -0.388
356 Cu 1 11.000 5.697 5.697 0.000 -0.394
357 O 2 6.000 2.669 2.669 0.000 0.661
358 Cu 1 11.000 5.646 5.646 0.000 -0.292
359 O 2 6.000 2.671 2.671 0.000 0.657
360 O 2 6.000 2.717 2.716 0.000 0.567
361 Cu 1 11.000 5.667 5.667 0.000 -0.333
362 Cu 1 11.000 5.662 5.662 0.000 -0.323
363 Cu 1 11.000 5.685 5.684 0.001 -0.369
364 Cu 1 11.000 5.670 5.675 -0.006 -0.345
365 O 2 6.000 2.668 2.668 0.000 0.665
366 Cu 1 11.000 5.605 5.605 0.000 -0.210
367 O 2 6.000 2.648 2.648 0.000 0.704
368 O 2 6.000 2.724 2.724 0.000 0.552
369 Cu 1 11.000 5.678 5.678 0.000 -0.356
370 Cu 1 11.000 5.706 5.725 -0.019 -0.431
371 Cu 1 11.000 5.681 5.681 -0.001 -0.362
372 O 2 6.000 2.642 2.652 -0.009 0.706
373 Cu 1 11.000 5.666 5.666 0.000 -0.333
374 O 2 6.000 2.677 2.676 0.001 0.648
375 O 2 6.000 2.734 2.733 0.001 0.532
376 Cu 1 11.000 5.683 5.683 -0.000 -0.366
377 Cu 1 11.000 5.678 5.681 -0.003 -0.359
378 Cu 1 11.000 5.680 5.685 -0.005 -0.365
379 O 2 6.000 2.638 2.649 -0.011 0.713
380 Cu 1 11.000 5.667 5.670 -0.003 -0.337
381 Cu 1 11.000 5.688 5.691 -0.003 -0.379
382 Cu 1 11.000 5.678 5.688 -0.011 -0.366
383 Cu 1 11.000 5.677 5.701 -0.025 -0.378
384 O 2 6.000 2.661 2.673 -0.012 0.666
Total Charge 0.048
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14338.354977518169107
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 32 x 32 5343543296 0.0% 100.0% 0.0%
flops 25 x 32 x 32 20552089600 0.0% 100.0% 0.0%
flops 13 x 13 x 96 141629549568 0.0% 100.0% 0.0%
flops 13 x 13 x 64 188839399424 0.0% 100.0% 0.0%
flops 984 x 128 x 352 499390611456 100.0% 0.0% 0.0%
flops 984 x 128 x 96 572648325120 100.0% 0.0% 0.0%
flops 984 x 128 x 328 581676564480 100.0% 0.0% 0.0%
flops 984 x 128 x 64 763531100160 100.0% 0.0% 0.0%
flops 984 x 128 x 340 844140380160 100.0% 0.0% 0.0%
flops 1020 x 128 x 352 1035321999360 100.0% 0.0% 0.0%
flops 1020 x 128 x 96 1187197747200 100.0% 0.0% 0.0%
flops 13 x 25 x 96 1190993356800 0.0% 100.0% 0.0%
flops 25 x 13 x 96 1201007308800 0.0% 100.0% 0.0%
flops 224 x 128 x 96 1203530366976 100.0% 0.0% 0.0%
flops 1020 x 128 x 328 1205914828800 100.0% 0.0% 0.0%
flops 984 x 160 x 352 1248476528640 100.0% 0.0% 0.0%
flops 984 x 160 x 96 1431620812800 100.0% 0.0% 0.0%
flops 984 x 160 x 328 1454191411200 100.0% 0.0% 0.0%
flops 1020 x 128 x 64 1582930329600 100.0% 0.0% 0.0%
flops 13 x 25 x 64 1587991142400 0.0% 100.0% 0.0%
flops 25 x 13 x 64 1601343078400 0.0% 100.0% 0.0%
flops 224 x 128 x 352 1601888583680 100.0% 0.0% 0.0%
flops 224 x 128 x 64 1604707155968 0.0% 100.0% 0.0%
flops 1020 x 128 x 340 1750047129600 100.0% 0.0% 0.0%
flops 224 x 128 x 328 1865836134400 100.0% 0.0% 0.0%
flops 13 x 32 x 13 1878331133952 0.0% 100.0% 0.0%
flops 984 x 160 x 64 1908827750400 100.0% 0.0% 0.0%
flops 984 x 160 x 340 2110350950400 100.0% 0.0% 0.0%
flops 1008 x 128 x 352 2557854351360 100.0% 0.0% 0.0%
flops 1020 x 160 x 352 2588304998400 100.0% 0.0% 0.0%
flops 224 x 128 x 340 2707737804800 100.0% 0.0% 0.0%
flops 1008 x 128 x 96 2933076787200 100.0% 0.0% 0.0%
flops 1020 x 160 x 96 2967994368000 100.0% 0.0% 0.0%
flops 1008 x 128 x 328 2979318988800 100.0% 0.0% 0.0%
flops 224 x 160 x 96 3008825917440 100.0% 0.0% 0.0%
flops 1020 x 160 x 328 3014787072000 100.0% 0.0% 0.0%
flops 1008 x 128 x 64 3910769049600 100.0% 0.0% 0.0%
flops 1020 x 160 x 64 3957325824000 100.0% 0.0% 0.0%
flops 224 x 160 x 352 4004721459200 100.0% 0.0% 0.0%
flops 224 x 160 x 64 4011767889920 100.0% 0.0% 0.0%
flops 1008 x 128 x 340 4323645849600 100.0% 0.0% 0.0%
flops 1020 x 160 x 340 4375117824000 100.0% 0.0% 0.0%
flops 224 x 160 x 328 4664590336000 100.0% 0.0% 0.0%
flops 25 x 25 x 96 6366954240000 0.0% 100.0% 0.0%
flops 1008 x 160 x 352 6394635878400 100.0% 0.0% 0.0%
flops 224 x 160 x 340 6769344512000 100.0% 0.0% 0.0%
flops 1008 x 160 x 96 7332691968000 100.0% 0.0% 0.0%
flops 1008 x 160 x 328 7448297472000 100.0% 0.0% 0.0%
flops 25 x 25 x 64 8489272320000 0.0% 100.0% 0.0%
flops 1008 x 160 x 64 9776922624000 100.0% 0.0% 0.0%
flops 1008 x 160 x 340 10809114624000 100.0% 0.0% 0.0%
flops 13 x 32 x 25 16246700288000 0.0% 100.0% 0.0%
flops 25 x 32 x 13 16246700288000 0.0% 100.0% 0.0%
flops 25 x 32 x 25 86152554880000 0.0% 100.0% 0.0%
flops inhomo. stacks 42578997149696 100.0% 0.0% 0.0%
flops total 308.886284E+12 53.7% 46.3% 0.0%
flops max/rank 3.482041E+12 54.2% 45.8% 0.0%
matmuls inhomo. stacks 746496 100.0% 0.0% 0.0%
matmuls total 4183441376 0.1% 99.9% 0.0%
number of processed stacks 14698544 37.2% 62.8% 0.0%
average stack size 1.0 453.0 0.0
marketing flops 349.320159E+12
-------------------------------------------------------------------------------
# multiplications 3412
max memory usage/rank 1.435308E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 18015360
MPI messages size (bytes):
total size 9.928056E+12
min size 0.000000E+00
max size 3.068160E+06
average size 551.088375E+03
MPI breakdown and total messages size (bytes):
size <= 128 229152 0
128 < size <= 8192 0 0
8192 < size <= 32768 7392 141295616
32768 < size <= 131072 6252224 588354945024
131072 < size <= 4194304 11526592 9339646515760
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***
*** MPI ranks might lead to poor performance. ***
*** Used ranks: 96 ***
*** Suggested: 100 196 ***
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1370
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 2037515 cutoff [a.u.] 200.00
count for grid 2: 2012340 cutoff [a.u.] 66.67
count for grid 3: 1738386 cutoff [a.u.] 22.22
count for grid 4: 1980491 cutoff [a.u.] 7.41
total gridlevel count : 7768732
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 493
MP_Bcast 4384 86776.
MP_Allreduce 21022 345.
MP_Sync 72
MP_Alltoall 21412 1728911.
MP_SendRecv 4940 6252.
MP_ISendRecv 66500 67200.
MP_Wait 475840
MP_comm_split 68
MP_ISend 423046 283634.
MP_IRecv 421766 283732.
MP_Recv 1960 1685211.
MP_Memory 318170
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
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Sparse matrix multiplication: The distributed block-compressed sparse
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JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
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JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
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functional dispersion correction (DFT-D) for the 94 elements H-Pu.
http://dx.doi.org/10.1063/1.3382344
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
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mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
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PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
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Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
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-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.192 0.301 1921.194 1921.227
cp_geo_opt 1 2.0 0.008 0.031 1920.112 1920.168
geoopt_bfgs 1 3.0 0.046 0.134 1920.103 1920.151
cp_eval_at 14 4.0 0.003 0.005 1915.981 1916.015
qs_forces 13 5.0 0.006 0.007 1809.317 1809.338
qs_energies 14 5.9 0.006 0.009 1745.750 1745.891
scf_env_do_scf 14 6.9 0.018 0.069 1579.886 1579.972
scf_env_do_scf_inner_loop 74 7.9 0.006 0.011 944.551 946.477
init_scf_loop 14 7.9 0.002 0.003 633.005 633.021
dbcsr_multiply_generic 3412 13.8 0.254 0.267 615.427 623.635
multiply_cannon 3412 14.8 1.276 1.495 560.400 584.128
prepare_preconditioner 14 8.9 0.000 0.001 556.018 556.371
make_preconditioner 28 9.9 0.002 0.003 520.653 520.781
multiply_cannon_multrec 81888 15.8 474.304 517.108 474.342 517.151
make_full_all 28 10.9 0.017 0.019 488.932 488.996
rebuild_ks_matrix 87 9.5 0.001 0.001 474.078 475.703
qs_ks_build_kohn_sham_matrix 87 10.5 0.023 0.029 474.077 475.703
qs_scf_new_mos 74 8.9 0.001 0.002 444.351 445.903
qs_scf_loop_do_ot 74 9.9 0.001 0.005 444.351 445.902
ot_scf_mini 74 10.9 0.006 0.007 416.107 417.071
qs_ks_update_qs_env 88 8.9 0.001 0.001 343.043 344.420
sum_up_and_integrate 87 11.5 0.481 0.627 332.367 332.503
integrate_v_rspace 174 12.5 274.858 293.845 331.884 332.043
ot_mini 74 11.9 0.003 0.020 303.857 305.388
cp_fm_syevd 96 11.2 0.002 0.003 282.940 283.145
cp_fm_syevd_base 96 12.7 261.367 282.076 261.367 282.076
qs_rho_update_rho 88 9.1 0.001 0.002 259.977 260.492
calculate_rho_elec 176 10.1 207.166 222.118 259.976 260.491
apply_preconditioner_dbcsr 176 13.9 0.001 0.001 174.839 178.981
apply_all 176 14.9 0.135 0.148 174.838 178.980
mp_waitall_1 452070 16.8 89.166 164.092 89.166 164.092
ot_diis_step 74 12.9 0.106 0.287 152.347 152.351
qs_ot_get_derivative 148 12.9 0.002 0.003 150.630 151.086
multiply_cannon_metrocomm3 40944 15.8 0.151 0.182 57.966 141.027
qs_ks_update_qs_env_forces 13 6.0 0.000 0.000 131.500 131.743
init_scf_run 14 6.9 0.001 0.003 124.249 124.254
scf_env_initial_rho_setup 14 7.9 0.001 0.002 124.249 124.254
wfi_extrapolate 14 8.9 0.004 0.018 117.015 117.018
cp_gemm 414 10.5 0.002 0.003 102.334 102.570
cp_gemm_fm_gemm 414 11.5 0.001 0.002 102.332 102.568
cp_fm_gemm 414 12.5 102.331 102.566 102.331 102.566
cp_fm_cholesky_reduce 28 11.9 81.206 81.251 81.206 81.251
qs_ot_get_derivative_taylor 148 13.9 0.006 0.007 76.337 77.009
cp_dbcsr_sm_fm_multiply 182 10.9 0.009 0.024 72.911 72.994
pw_transfer 3069 13.4 0.447 0.616 70.708 72.070
qs_vxc_create 87 11.5 0.003 0.005 71.637 71.740
xc_vxc_pw_create 87 12.5 6.188 6.877 71.634 71.737
fft_wrap_pw1pw2 2895 14.4 0.050 0.063 69.830 71.178
rs_pw_transfer 1469 13.2 0.029 0.035 56.937 69.648
fft_wrap_pw1pw2_200 1845 15.5 5.705 6.318 66.922 68.269
cp_dbcsr_sm_fm_multiply_core 182 11.9 0.001 0.003 65.181 68.028
subspace_eigenvalues_ks_dbcsr 56 10.4 0.002 0.003 63.960 64.212
mp_alltoall_d11v 5418 14.3 42.613 56.698 42.613 56.698
fft3d_ps 2895 16.4 26.269 30.774 52.696 54.192
density_rs2pw 176 11.1 0.012 0.015 43.284 54.084
rs_distribute_matrix 376 12.2 1.314 2.128 32.684 46.079
mp_sum_l 15913 14.9 19.869 44.448 19.869 44.448
cp_fm_cholesky_restore 56 11.9 41.284 41.343 41.284 41.343
mp_waitany 23770 15.1 25.716 39.276 25.716 39.276
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2022-04-30 22:55:06.977
***** ** *** *** ** PROGRAM RAN ON d09r2n10
***** ** ** ** ** PROGRAM PROCESS ID 55777
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