[CP2K-user] Incorrect spin moment for P donor in Si
ma...@gmail.com
ma455... at gmail.com
Mon Apr 19 06:23:23 UTC 2021
Dear cp2k developers/users,
I'm curretly using cp2k 7.1 to calculate the P doped Si system (1P in 512
atoms). Theoretically, since the electronic configuration of P is s2p3 and
that of Si is s2p2. A P doping in Si should result in a total spin of 1 due
to the unpaired electron introduced by the P atom.
In my calculation, the number of total spin is correct, but the spin moment
of each atoms seems to be wrong because the spin moment of P should be 1
(because of the unpaired electron in P) and that of Si should be 0. Could
someone please provide some help in solving this issue? Thanks.
Thanks & Regards,
Hongyang
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DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
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
**** **** ****** ** PROGRAM STARTED AT 2021-04-19 15:34:49.712
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2223.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 415742
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/PBE
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Sep 4 13:25:29 AEST 2020
CP2K| Program compiled on gadi-cpu-clx-0324.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /apps/cp2k/7.1.0/data
CP2K| Input file name si-s-01.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name si-s-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
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| MPI I/O enabled T
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 Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732500 197732100 197732500 197732300
MEMORY| MemFree 179361396 179361396 180291308 179826352
MEMORY| Buffers 4 0 4 2
MEMORY| Cached 5094104 4628668 5094104 4861386
MEMORY| Slab 3969464 3876860 3969464 3923162
MEMORY| SReclaimable 862980 707248 862980 785114
MEMORY| MemLikelyFree 185318484 185318484 185627224 185472854
*** 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]: 10251.575
CELL_TOP| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724
CELL_TOP| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724
CELL_TOP| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724
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]: 10251.575
CELL| Vector a [angstrom]: 21.724 0.000 0.000 |a| = 21.724
CELL| Vector b [angstrom]: 0.000 21.724 0.000 |b| = 21.724
CELL| Vector c [angstrom]: 0.000 0.000 21.724 |c| = 21.724
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]: 10251.575
CELL_REF| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724
CELL_REF| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724
CELL_REF| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724
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 - 2019) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
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
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}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 175.0
QS| Multi grid cutoff [a.u.]: 1) grid level 175.0
QS| 2) grid level 58.3
QS| 3) grid level 19.4
QS| 4) grid level 6.5
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: P Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
2. Atomic kind: Si Number of atoms: 511
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3s 1.256768 -1.532347
0.506394 0.524539
0.238884 0.025013
0.087337 -0.052203
1 3 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 4 4px 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4py 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4pz 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 5 4dx2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dxy 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dxz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dy2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dyz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dz2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 512
- Shell sets: 512
- Shells: 2560
- Primitive Cartesian functions: 2048
- Cartesian basis functions: 7168
- Spherical basis functions: 6656
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 P 15 0.678860 0.678860 0.678860 5.00 30.9738
2 2 Si 14 2.036580 2.036580 4.752020 4.00 28.0855
3 2 Si 14 4.752020 2.036580 2.036580 4.00 28.0855
4 2 Si 14 2.036580 4.752020 2.036580 4.00 28.0855
5 2 Si 14 0.678860 3.394300 3.394300 4.00 28.0855
6 2 Si 14 3.394300 0.678860 3.394300 4.00 28.0855
7 2 Si 14 3.394300 3.394300 0.678860 4.00 28.0855
8 2 Si 14 4.752020 4.752020 4.752020 4.00 28.0855
9 2 Si 14 0.678860 0.678860 6.109740 4.00 28.0855
10 2 Si 14 2.036580 2.036580 10.182900 4.00 28.0855
11 2 Si 14 4.752020 2.036580 7.467460 4.00 28.0855
12 2 Si 14 2.036580 4.752020 7.467460 4.00 28.0855
13 2 Si 14 0.678860 3.394300 8.825180 4.00 28.0855
14 2 Si 14 3.394300 0.678860 8.825180 4.00 28.0855
15 2 Si 14 3.394300 3.394300 6.109740 4.00 28.0855
16 2 Si 14 4.752020 4.752020 10.182900 4.00 28.0855
17 2 Si 14 0.678860 0.678860 11.540620 4.00 28.0855
18 2 Si 14 2.036580 2.036580 15.613780 4.00 28.0855
19 2 Si 14 4.752020 2.036580 12.898340 4.00 28.0855
20 2 Si 14 2.036580 4.752020 12.898340 4.00 28.0855
21 2 Si 14 0.678860 3.394300 14.256060 4.00 28.0855
22 2 Si 14 3.394300 0.678860 14.256060 4.00 28.0855
23 2 Si 14 3.394300 3.394300 11.540620 4.00 28.0855
24 2 Si 14 4.752020 4.752020 15.613780 4.00 28.0855
25 2 Si 14 0.678860 0.678860 16.971500 4.00 28.0855
26 2 Si 14 2.036580 2.036580 21.044660 4.00 28.0855
27 2 Si 14 4.752020 2.036580 18.329220 4.00 28.0855
28 2 Si 14 2.036580 4.752020 18.329220 4.00 28.0855
29 2 Si 14 0.678860 3.394300 19.686940 4.00 28.0855
30 2 Si 14 3.394300 0.678860 19.686940 4.00 28.0855
31 2 Si 14 3.394300 3.394300 16.971500 4.00 28.0855
32 2 Si 14 4.752020 4.752020 21.044660 4.00 28.0855
33 2 Si 14 0.678860 6.109740 0.678860 4.00 28.0855
34 2 Si 14 2.036580 7.467460 4.752020 4.00 28.0855
35 2 Si 14 4.752020 7.467460 2.036580 4.00 28.0855
36 2 Si 14 2.036580 10.182900 2.036580 4.00 28.0855
37 2 Si 14 0.678860 8.825180 3.394300 4.00 28.0855
38 2 Si 14 3.394300 6.109740 3.394300 4.00 28.0855
39 2 Si 14 3.394300 8.825180 0.678860 4.00 28.0855
40 2 Si 14 4.752020 10.182900 4.752020 4.00 28.0855
41 2 Si 14 0.678860 6.109740 6.109740 4.00 28.0855
42 2 Si 14 2.036580 7.467460 10.182900 4.00 28.0855
43 2 Si 14 4.752020 7.467460 7.467460 4.00 28.0855
44 2 Si 14 2.036580 10.182900 7.467460 4.00 28.0855
45 2 Si 14 0.678860 8.825180 8.825180 4.00 28.0855
46 2 Si 14 3.394300 6.109740 8.825180 4.00 28.0855
47 2 Si 14 3.394300 8.825180 6.109740 4.00 28.0855
48 2 Si 14 4.752020 10.182900 10.182900 4.00 28.0855
49 2 Si 14 0.678860 6.109740 11.540620 4.00 28.0855
50 2 Si 14 2.036580 7.467460 15.613780 4.00 28.0855
51 2 Si 14 4.752020 7.467460 12.898340 4.00 28.0855
52 2 Si 14 2.036580 10.182900 12.898340 4.00 28.0855
53 2 Si 14 0.678860 8.825180 14.256060 4.00 28.0855
54 2 Si 14 3.394300 6.109740 14.256060 4.00 28.0855
55 2 Si 14 3.394300 8.825180 11.540620 4.00 28.0855
56 2 Si 14 4.752020 10.182900 15.613780 4.00 28.0855
57 2 Si 14 0.678860 6.109740 16.971500 4.00 28.0855
58 2 Si 14 2.036580 7.467460 21.044660 4.00 28.0855
59 2 Si 14 4.752020 7.467460 18.329220 4.00 28.0855
60 2 Si 14 2.036580 10.182900 18.329220 4.00 28.0855
61 2 Si 14 0.678860 8.825180 19.686940 4.00 28.0855
62 2 Si 14 3.394300 6.109740 19.686940 4.00 28.0855
63 2 Si 14 3.394300 8.825180 16.971500 4.00 28.0855
64 2 Si 14 4.752020 10.182900 21.044660 4.00 28.0855
65 2 Si 14 0.678860 11.540620 0.678860 4.00 28.0855
66 2 Si 14 2.036580 12.898340 4.752020 4.00 28.0855
67 2 Si 14 4.752020 12.898340 2.036580 4.00 28.0855
68 2 Si 14 2.036580 15.613780 2.036580 4.00 28.0855
69 2 Si 14 0.678860 14.256060 3.394300 4.00 28.0855
70 2 Si 14 3.394300 11.540620 3.394300 4.00 28.0855
71 2 Si 14 3.394300 14.256060 0.678860 4.00 28.0855
72 2 Si 14 4.752020 15.613780 4.752020 4.00 28.0855
73 2 Si 14 0.678860 11.540620 6.109740 4.00 28.0855
74 2 Si 14 2.036580 12.898340 10.182900 4.00 28.0855
75 2 Si 14 4.752020 12.898340 7.467460 4.00 28.0855
76 2 Si 14 2.036580 15.613780 7.467460 4.00 28.0855
77 2 Si 14 0.678860 14.256060 8.825180 4.00 28.0855
78 2 Si 14 3.394300 11.540620 8.825180 4.00 28.0855
79 2 Si 14 3.394300 14.256060 6.109740 4.00 28.0855
80 2 Si 14 4.752020 15.613780 10.182900 4.00 28.0855
81 2 Si 14 0.678860 11.540620 11.540620 4.00 28.0855
82 2 Si 14 2.036580 12.898340 15.613780 4.00 28.0855
83 2 Si 14 4.752020 12.898340 12.898340 4.00 28.0855
84 2 Si 14 2.036580 15.613780 12.898340 4.00 28.0855
85 2 Si 14 0.678860 14.256060 14.256060 4.00 28.0855
86 2 Si 14 3.394300 11.540620 14.256060 4.00 28.0855
87 2 Si 14 3.394300 14.256060 11.540620 4.00 28.0855
88 2 Si 14 4.752020 15.613780 15.613780 4.00 28.0855
89 2 Si 14 0.678860 11.540620 16.971500 4.00 28.0855
90 2 Si 14 2.036580 12.898340 21.044660 4.00 28.0855
91 2 Si 14 4.752020 12.898340 18.329220 4.00 28.0855
92 2 Si 14 2.036580 15.613780 18.329220 4.00 28.0855
93 2 Si 14 0.678860 14.256060 19.686940 4.00 28.0855
94 2 Si 14 3.394300 11.540620 19.686940 4.00 28.0855
95 2 Si 14 3.394300 14.256060 16.971500 4.00 28.0855
96 2 Si 14 4.752020 15.613780 21.044660 4.00 28.0855
97 2 Si 14 0.678860 16.971500 0.678860 4.00 28.0855
98 2 Si 14 2.036580 18.329220 4.752020 4.00 28.0855
99 2 Si 14 4.752020 18.329220 2.036580 4.00 28.0855
100 2 Si 14 2.036580 21.044660 2.036580 4.00 28.0855
101 2 Si 14 0.678860 19.686940 3.394300 4.00 28.0855
102 2 Si 14 3.394300 16.971500 3.394300 4.00 28.0855
103 2 Si 14 3.394300 19.686940 0.678860 4.00 28.0855
104 2 Si 14 4.752020 21.044660 4.752020 4.00 28.0855
105 2 Si 14 0.678860 16.971500 6.109740 4.00 28.0855
106 2 Si 14 2.036580 18.329220 10.182900 4.00 28.0855
107 2 Si 14 4.752020 18.329220 7.467460 4.00 28.0855
108 2 Si 14 2.036580 21.044660 7.467460 4.00 28.0855
109 2 Si 14 0.678860 19.686940 8.825180 4.00 28.0855
110 2 Si 14 3.394300 16.971500 8.825180 4.00 28.0855
111 2 Si 14 3.394300 19.686940 6.109740 4.00 28.0855
112 2 Si 14 4.752020 21.044660 10.182900 4.00 28.0855
113 2 Si 14 0.678860 16.971500 11.540620 4.00 28.0855
114 2 Si 14 2.036580 18.329220 15.613780 4.00 28.0855
115 2 Si 14 4.752020 18.329220 12.898340 4.00 28.0855
116 2 Si 14 2.036580 21.044660 12.898340 4.00 28.0855
117 2 Si 14 0.678860 19.686940 14.256060 4.00 28.0855
118 2 Si 14 3.394300 16.971500 14.256060 4.00 28.0855
119 2 Si 14 3.394300 19.686940 11.540620 4.00 28.0855
120 2 Si 14 4.752020 21.044660 15.613780 4.00 28.0855
121 2 Si 14 0.678860 16.971500 16.971500 4.00 28.0855
122 2 Si 14 2.036580 18.329220 21.044660 4.00 28.0855
123 2 Si 14 4.752020 18.329220 18.329220 4.00 28.0855
124 2 Si 14 2.036580 21.044660 18.329220 4.00 28.0855
125 2 Si 14 0.678860 19.686940 19.686940 4.00 28.0855
126 2 Si 14 3.394300 16.971500 19.686940 4.00 28.0855
127 2 Si 14 3.394300 19.686940 16.971500 4.00 28.0855
128 2 Si 14 4.752020 21.044660 21.044660 4.00 28.0855
129 2 Si 14 6.109740 0.678860 0.678860 4.00 28.0855
130 2 Si 14 7.467460 2.036580 4.752020 4.00 28.0855
131 2 Si 14 10.182900 2.036580 2.036580 4.00 28.0855
132 2 Si 14 7.467460 4.752020 2.036580 4.00 28.0855
133 2 Si 14 6.109740 3.394300 3.394300 4.00 28.0855
134 2 Si 14 8.825180 0.678860 3.394300 4.00 28.0855
135 2 Si 14 8.825180 3.394300 0.678860 4.00 28.0855
136 2 Si 14 10.182900 4.752020 4.752020 4.00 28.0855
137 2 Si 14 6.109740 0.678860 6.109740 4.00 28.0855
138 2 Si 14 7.467460 2.036580 10.182900 4.00 28.0855
139 2 Si 14 10.182900 2.036580 7.467460 4.00 28.0855
140 2 Si 14 7.467460 4.752020 7.467460 4.00 28.0855
141 2 Si 14 6.109740 3.394300 8.825180 4.00 28.0855
142 2 Si 14 8.825180 0.678860 8.825180 4.00 28.0855
143 2 Si 14 8.825180 3.394300 6.109740 4.00 28.0855
144 2 Si 14 10.182900 4.752020 10.182900 4.00 28.0855
145 2 Si 14 6.109740 0.678860 11.540620 4.00 28.0855
146 2 Si 14 7.467460 2.036580 15.613780 4.00 28.0855
147 2 Si 14 10.182900 2.036580 12.898340 4.00 28.0855
148 2 Si 14 7.467460 4.752020 12.898340 4.00 28.0855
149 2 Si 14 6.109740 3.394300 14.256060 4.00 28.0855
150 2 Si 14 8.825180 0.678860 14.256060 4.00 28.0855
151 2 Si 14 8.825180 3.394300 11.540620 4.00 28.0855
152 2 Si 14 10.182900 4.752020 15.613780 4.00 28.0855
153 2 Si 14 6.109740 0.678860 16.971500 4.00 28.0855
154 2 Si 14 7.467460 2.036580 21.044660 4.00 28.0855
155 2 Si 14 10.182900 2.036580 18.329220 4.00 28.0855
156 2 Si 14 7.467460 4.752020 18.329220 4.00 28.0855
157 2 Si 14 6.109740 3.394300 19.686940 4.00 28.0855
158 2 Si 14 8.825180 0.678860 19.686940 4.00 28.0855
159 2 Si 14 8.825180 3.394300 16.971500 4.00 28.0855
160 2 Si 14 10.182900 4.752020 21.044660 4.00 28.0855
161 2 Si 14 6.109740 6.109740 0.678860 4.00 28.0855
162 2 Si 14 7.467460 7.467460 4.752020 4.00 28.0855
163 2 Si 14 10.182900 7.467460 2.036580 4.00 28.0855
164 2 Si 14 7.467460 10.182900 2.036580 4.00 28.0855
165 2 Si 14 6.109740 8.825180 3.394300 4.00 28.0855
166 2 Si 14 8.825180 6.109740 3.394300 4.00 28.0855
167 2 Si 14 8.825180 8.825180 0.678860 4.00 28.0855
168 2 Si 14 10.182900 10.182900 4.752020 4.00 28.0855
169 2 Si 14 6.109740 6.109740 6.109740 4.00 28.0855
170 2 Si 14 7.467460 7.467460 10.182900 4.00 28.0855
171 2 Si 14 10.182900 7.467460 7.467460 4.00 28.0855
172 2 Si 14 7.467460 10.182900 7.467460 4.00 28.0855
173 2 Si 14 6.109740 8.825180 8.825180 4.00 28.0855
174 2 Si 14 8.825180 6.109740 8.825180 4.00 28.0855
175 2 Si 14 8.825180 8.825180 6.109740 4.00 28.0855
176 2 Si 14 10.182900 10.182900 10.182900 4.00 28.0855
177 2 Si 14 6.109740 6.109740 11.540620 4.00 28.0855
178 2 Si 14 7.467460 7.467460 15.613780 4.00 28.0855
179 2 Si 14 10.182900 7.467460 12.898340 4.00 28.0855
180 2 Si 14 7.467460 10.182900 12.898340 4.00 28.0855
181 2 Si 14 6.109740 8.825180 14.256060 4.00 28.0855
182 2 Si 14 8.825180 6.109740 14.256060 4.00 28.0855
183 2 Si 14 8.825180 8.825180 11.540620 4.00 28.0855
184 2 Si 14 10.182900 10.182900 15.613780 4.00 28.0855
185 2 Si 14 6.109740 6.109740 16.971500 4.00 28.0855
186 2 Si 14 7.467460 7.467460 21.044660 4.00 28.0855
187 2 Si 14 10.182900 7.467460 18.329220 4.00 28.0855
188 2 Si 14 7.467460 10.182900 18.329220 4.00 28.0855
189 2 Si 14 6.109740 8.825180 19.686940 4.00 28.0855
190 2 Si 14 8.825180 6.109740 19.686940 4.00 28.0855
191 2 Si 14 8.825180 8.825180 16.971500 4.00 28.0855
192 2 Si 14 10.182900 10.182900 21.044660 4.00 28.0855
193 2 Si 14 6.109740 11.540620 0.678860 4.00 28.0855
194 2 Si 14 7.467460 12.898340 4.752020 4.00 28.0855
195 2 Si 14 10.182900 12.898340 2.036580 4.00 28.0855
196 2 Si 14 7.467460 15.613780 2.036580 4.00 28.0855
197 2 Si 14 6.109740 14.256060 3.394300 4.00 28.0855
198 2 Si 14 8.825180 11.540620 3.394300 4.00 28.0855
199 2 Si 14 8.825180 14.256060 0.678860 4.00 28.0855
200 2 Si 14 10.182900 15.613780 4.752020 4.00 28.0855
201 2 Si 14 6.109740 11.540620 6.109740 4.00 28.0855
202 2 Si 14 7.467460 12.898340 10.182900 4.00 28.0855
203 2 Si 14 10.182900 12.898340 7.467460 4.00 28.0855
204 2 Si 14 7.467460 15.613780 7.467460 4.00 28.0855
205 2 Si 14 6.109740 14.256060 8.825180 4.00 28.0855
206 2 Si 14 8.825180 11.540620 8.825180 4.00 28.0855
207 2 Si 14 8.825180 14.256060 6.109740 4.00 28.0855
208 2 Si 14 10.182900 15.613780 10.182900 4.00 28.0855
209 2 Si 14 6.109740 11.540620 11.540620 4.00 28.0855
210 2 Si 14 7.467460 12.898340 15.613780 4.00 28.0855
211 2 Si 14 10.182900 12.898340 12.898340 4.00 28.0855
212 2 Si 14 7.467460 15.613780 12.898340 4.00 28.0855
213 2 Si 14 6.109740 14.256060 14.256060 4.00 28.0855
214 2 Si 14 8.825180 11.540620 14.256060 4.00 28.0855
215 2 Si 14 8.825180 14.256060 11.540620 4.00 28.0855
216 2 Si 14 10.182900 15.613780 15.613780 4.00 28.0855
217 2 Si 14 6.109740 11.540620 16.971500 4.00 28.0855
218 2 Si 14 7.467460 12.898340 21.044660 4.00 28.0855
219 2 Si 14 10.182900 12.898340 18.329220 4.00 28.0855
220 2 Si 14 7.467460 15.613780 18.329220 4.00 28.0855
221 2 Si 14 6.109740 14.256060 19.686940 4.00 28.0855
222 2 Si 14 8.825180 11.540620 19.686940 4.00 28.0855
223 2 Si 14 8.825180 14.256060 16.971500 4.00 28.0855
224 2 Si 14 10.182900 15.613780 21.044660 4.00 28.0855
225 2 Si 14 6.109740 16.971500 0.678860 4.00 28.0855
226 2 Si 14 7.467460 18.329220 4.752020 4.00 28.0855
227 2 Si 14 10.182900 18.329220 2.036580 4.00 28.0855
228 2 Si 14 7.467460 21.044660 2.036580 4.00 28.0855
229 2 Si 14 6.109740 19.686940 3.394300 4.00 28.0855
230 2 Si 14 8.825180 16.971500 3.394300 4.00 28.0855
231 2 Si 14 8.825180 19.686940 0.678860 4.00 28.0855
232 2 Si 14 10.182900 21.044660 4.752020 4.00 28.0855
233 2 Si 14 6.109740 16.971500 6.109740 4.00 28.0855
234 2 Si 14 7.467460 18.329220 10.182900 4.00 28.0855
235 2 Si 14 10.182900 18.329220 7.467460 4.00 28.0855
236 2 Si 14 7.467460 21.044660 7.467460 4.00 28.0855
237 2 Si 14 6.109740 19.686940 8.825180 4.00 28.0855
238 2 Si 14 8.825180 16.971500 8.825180 4.00 28.0855
239 2 Si 14 8.825180 19.686940 6.109740 4.00 28.0855
240 2 Si 14 10.182900 21.044660 10.182900 4.00 28.0855
241 2 Si 14 6.109740 16.971500 11.540620 4.00 28.0855
242 2 Si 14 7.467460 18.329220 15.613780 4.00 28.0855
243 2 Si 14 10.182900 18.329220 12.898340 4.00 28.0855
244 2 Si 14 7.467460 21.044660 12.898340 4.00 28.0855
245 2 Si 14 6.109740 19.686940 14.256060 4.00 28.0855
246 2 Si 14 8.825180 16.971500 14.256060 4.00 28.0855
247 2 Si 14 8.825180 19.686940 11.540620 4.00 28.0855
248 2 Si 14 10.182900 21.044660 15.613780 4.00 28.0855
249 2 Si 14 6.109740 16.971500 16.971500 4.00 28.0855
250 2 Si 14 7.467460 18.329220 21.044660 4.00 28.0855
251 2 Si 14 10.182900 18.329220 18.329220 4.00 28.0855
252 2 Si 14 7.467460 21.044660 18.329220 4.00 28.0855
253 2 Si 14 6.109740 19.686940 19.686940 4.00 28.0855
254 2 Si 14 8.825180 16.971500 19.686940 4.00 28.0855
255 2 Si 14 8.825180 19.686940 16.971500 4.00 28.0855
256 2 Si 14 10.182900 21.044660 21.044660 4.00 28.0855
257 2 Si 14 11.540620 0.678860 0.678860 4.00 28.0855
258 2 Si 14 12.898340 2.036580 4.752020 4.00 28.0855
259 2 Si 14 15.613780 2.036580 2.036580 4.00 28.0855
260 2 Si 14 12.898340 4.752020 2.036580 4.00 28.0855
261 2 Si 14 11.540620 3.394300 3.394300 4.00 28.0855
262 2 Si 14 14.256060 0.678860 3.394300 4.00 28.0855
263 2 Si 14 14.256060 3.394300 0.678860 4.00 28.0855
264 2 Si 14 15.613780 4.752020 4.752020 4.00 28.0855
265 2 Si 14 11.540620 0.678860 6.109740 4.00 28.0855
266 2 Si 14 12.898340 2.036580 10.182900 4.00 28.0855
267 2 Si 14 15.613780 2.036580 7.467460 4.00 28.0855
268 2 Si 14 12.898340 4.752020 7.467460 4.00 28.0855
269 2 Si 14 11.540620 3.394300 8.825180 4.00 28.0855
270 2 Si 14 14.256060 0.678860 8.825180 4.00 28.0855
271 2 Si 14 14.256060 3.394300 6.109740 4.00 28.0855
272 2 Si 14 15.613780 4.752020 10.182900 4.00 28.0855
273 2 Si 14 11.540620 0.678860 11.540620 4.00 28.0855
274 2 Si 14 12.898340 2.036580 15.613780 4.00 28.0855
275 2 Si 14 15.613780 2.036580 12.898340 4.00 28.0855
276 2 Si 14 12.898340 4.752020 12.898340 4.00 28.0855
277 2 Si 14 11.540620 3.394300 14.256060 4.00 28.0855
278 2 Si 14 14.256060 0.678860 14.256060 4.00 28.0855
279 2 Si 14 14.256060 3.394300 11.540620 4.00 28.0855
280 2 Si 14 15.613780 4.752020 15.613780 4.00 28.0855
281 2 Si 14 11.540620 0.678860 16.971500 4.00 28.0855
282 2 Si 14 12.898340 2.036580 21.044660 4.00 28.0855
283 2 Si 14 15.613780 2.036580 18.329220 4.00 28.0855
284 2 Si 14 12.898340 4.752020 18.329220 4.00 28.0855
285 2 Si 14 11.540620 3.394300 19.686940 4.00 28.0855
286 2 Si 14 14.256060 0.678860 19.686940 4.00 28.0855
287 2 Si 14 14.256060 3.394300 16.971500 4.00 28.0855
288 2 Si 14 15.613780 4.752020 21.044660 4.00 28.0855
289 2 Si 14 11.540620 6.109740 0.678860 4.00 28.0855
290 2 Si 14 12.898340 7.467460 4.752020 4.00 28.0855
291 2 Si 14 15.613780 7.467460 2.036580 4.00 28.0855
292 2 Si 14 12.898340 10.182900 2.036580 4.00 28.0855
293 2 Si 14 11.540620 8.825180 3.394300 4.00 28.0855
294 2 Si 14 14.256060 6.109740 3.394300 4.00 28.0855
295 2 Si 14 14.256060 8.825180 0.678860 4.00 28.0855
296 2 Si 14 15.613780 10.182900 4.752020 4.00 28.0855
297 2 Si 14 11.540620 6.109740 6.109740 4.00 28.0855
298 2 Si 14 12.898340 7.467460 10.182900 4.00 28.0855
299 2 Si 14 15.613780 7.467460 7.467460 4.00 28.0855
300 2 Si 14 12.898340 10.182900 7.467460 4.00 28.0855
301 2 Si 14 11.540620 8.825180 8.825180 4.00 28.0855
302 2 Si 14 14.256060 6.109740 8.825180 4.00 28.0855
303 2 Si 14 14.256060 8.825180 6.109740 4.00 28.0855
304 2 Si 14 15.613780 10.182900 10.182900 4.00 28.0855
305 2 Si 14 11.540620 6.109740 11.540620 4.00 28.0855
306 2 Si 14 12.898340 7.467460 15.613780 4.00 28.0855
307 2 Si 14 15.613780 7.467460 12.898340 4.00 28.0855
308 2 Si 14 12.898340 10.182900 12.898340 4.00 28.0855
309 2 Si 14 11.540620 8.825180 14.256060 4.00 28.0855
310 2 Si 14 14.256060 6.109740 14.256060 4.00 28.0855
311 2 Si 14 14.256060 8.825180 11.540620 4.00 28.0855
312 2 Si 14 15.613780 10.182900 15.613780 4.00 28.0855
313 2 Si 14 11.540620 6.109740 16.971500 4.00 28.0855
314 2 Si 14 12.898340 7.467460 21.044660 4.00 28.0855
315 2 Si 14 15.613780 7.467460 18.329220 4.00 28.0855
316 2 Si 14 12.898340 10.182900 18.329220 4.00 28.0855
317 2 Si 14 11.540620 8.825180 19.686940 4.00 28.0855
318 2 Si 14 14.256060 6.109740 19.686940 4.00 28.0855
319 2 Si 14 14.256060 8.825180 16.971500 4.00 28.0855
320 2 Si 14 15.613780 10.182900 21.044660 4.00 28.0855
321 2 Si 14 11.540620 11.540620 0.678860 4.00 28.0855
322 2 Si 14 12.898340 12.898340 4.752020 4.00 28.0855
323 2 Si 14 15.613780 12.898340 2.036580 4.00 28.0855
324 2 Si 14 12.898340 15.613780 2.036580 4.00 28.0855
325 2 Si 14 11.540620 14.256060 3.394300 4.00 28.0855
326 2 Si 14 14.256060 11.540620 3.394300 4.00 28.0855
327 2 Si 14 14.256060 14.256060 0.678860 4.00 28.0855
328 2 Si 14 15.613780 15.613780 4.752020 4.00 28.0855
329 2 Si 14 11.540620 11.540620 6.109740 4.00 28.0855
330 2 Si 14 12.898340 12.898340 10.182900 4.00 28.0855
331 2 Si 14 15.613780 12.898340 7.467460 4.00 28.0855
332 2 Si 14 12.898340 15.613780 7.467460 4.00 28.0855
333 2 Si 14 11.540620 14.256060 8.825180 4.00 28.0855
334 2 Si 14 14.256060 11.540620 8.825180 4.00 28.0855
335 2 Si 14 14.256060 14.256060 6.109740 4.00 28.0855
336 2 Si 14 15.613780 15.613780 10.182900 4.00 28.0855
337 2 Si 14 11.540620 11.540620 11.540620 4.00 28.0855
338 2 Si 14 12.898340 12.898340 15.613780 4.00 28.0855
339 2 Si 14 15.613780 12.898340 12.898340 4.00 28.0855
340 2 Si 14 12.898340 15.613780 12.898340 4.00 28.0855
341 2 Si 14 11.540620 14.256060 14.256060 4.00 28.0855
342 2 Si 14 14.256060 11.540620 14.256060 4.00 28.0855
343 2 Si 14 14.256060 14.256060 11.540620 4.00 28.0855
344 2 Si 14 15.613780 15.613780 15.613780 4.00 28.0855
345 2 Si 14 11.540620 11.540620 16.971500 4.00 28.0855
346 2 Si 14 12.898340 12.898340 21.044660 4.00 28.0855
347 2 Si 14 15.613780 12.898340 18.329220 4.00 28.0855
348 2 Si 14 12.898340 15.613780 18.329220 4.00 28.0855
349 2 Si 14 11.540620 14.256060 19.686940 4.00 28.0855
350 2 Si 14 14.256060 11.540620 19.686940 4.00 28.0855
351 2 Si 14 14.256060 14.256060 16.971500 4.00 28.0855
352 2 Si 14 15.613780 15.613780 21.044660 4.00 28.0855
353 2 Si 14 11.540620 16.971500 0.678860 4.00 28.0855
354 2 Si 14 12.898340 18.329220 4.752020 4.00 28.0855
355 2 Si 14 15.613780 18.329220 2.036580 4.00 28.0855
356 2 Si 14 12.898340 21.044660 2.036580 4.00 28.0855
357 2 Si 14 11.540620 19.686940 3.394300 4.00 28.0855
358 2 Si 14 14.256060 16.971500 3.394300 4.00 28.0855
359 2 Si 14 14.256060 19.686940 0.678860 4.00 28.0855
360 2 Si 14 15.613780 21.044660 4.752020 4.00 28.0855
361 2 Si 14 11.540620 16.971500 6.109740 4.00 28.0855
362 2 Si 14 12.898340 18.329220 10.182900 4.00 28.0855
363 2 Si 14 15.613780 18.329220 7.467460 4.00 28.0855
364 2 Si 14 12.898340 21.044660 7.467460 4.00 28.0855
365 2 Si 14 11.540620 19.686940 8.825180 4.00 28.0855
366 2 Si 14 14.256060 16.971500 8.825180 4.00 28.0855
367 2 Si 14 14.256060 19.686940 6.109740 4.00 28.0855
368 2 Si 14 15.613780 21.044660 10.182900 4.00 28.0855
369 2 Si 14 11.540620 16.971500 11.540620 4.00 28.0855
370 2 Si 14 12.898340 18.329220 15.613780 4.00 28.0855
371 2 Si 14 15.613780 18.329220 12.898340 4.00 28.0855
372 2 Si 14 12.898340 21.044660 12.898340 4.00 28.0855
373 2 Si 14 11.540620 19.686940 14.256060 4.00 28.0855
374 2 Si 14 14.256060 16.971500 14.256060 4.00 28.0855
375 2 Si 14 14.256060 19.686940 11.540620 4.00 28.0855
376 2 Si 14 15.613780 21.044660 15.613780 4.00 28.0855
377 2 Si 14 11.540620 16.971500 16.971500 4.00 28.0855
378 2 Si 14 12.898340 18.329220 21.044660 4.00 28.0855
379 2 Si 14 15.613780 18.329220 18.329220 4.00 28.0855
380 2 Si 14 12.898340 21.044660 18.329220 4.00 28.0855
381 2 Si 14 11.540620 19.686940 19.686940 4.00 28.0855
382 2 Si 14 14.256060 16.971500 19.686940 4.00 28.0855
383 2 Si 14 14.256060 19.686940 16.971500 4.00 28.0855
384 2 Si 14 15.613780 21.044660 21.044660 4.00 28.0855
385 2 Si 14 16.971500 0.678860 0.678860 4.00 28.0855
386 2 Si 14 18.329220 2.036580 4.752020 4.00 28.0855
387 2 Si 14 21.044660 2.036580 2.036580 4.00 28.0855
388 2 Si 14 18.329220 4.752020 2.036580 4.00 28.0855
389 2 Si 14 16.971500 3.394300 3.394300 4.00 28.0855
390 2 Si 14 19.686940 0.678860 3.394300 4.00 28.0855
391 2 Si 14 19.686940 3.394300 0.678860 4.00 28.0855
392 2 Si 14 21.044660 4.752020 4.752020 4.00 28.0855
393 2 Si 14 16.971500 0.678860 6.109740 4.00 28.0855
394 2 Si 14 18.329220 2.036580 10.182900 4.00 28.0855
395 2 Si 14 21.044660 2.036580 7.467460 4.00 28.0855
396 2 Si 14 18.329220 4.752020 7.467460 4.00 28.0855
397 2 Si 14 16.971500 3.394300 8.825180 4.00 28.0855
398 2 Si 14 19.686940 0.678860 8.825180 4.00 28.0855
399 2 Si 14 19.686940 3.394300 6.109740 4.00 28.0855
400 2 Si 14 21.044660 4.752020 10.182900 4.00 28.0855
401 2 Si 14 16.971500 0.678860 11.540620 4.00 28.0855
402 2 Si 14 18.329220 2.036580 15.613780 4.00 28.0855
403 2 Si 14 21.044660 2.036580 12.898340 4.00 28.0855
404 2 Si 14 18.329220 4.752020 12.898340 4.00 28.0855
405 2 Si 14 16.971500 3.394300 14.256060 4.00 28.0855
406 2 Si 14 19.686940 0.678860 14.256060 4.00 28.0855
407 2 Si 14 19.686940 3.394300 11.540620 4.00 28.0855
408 2 Si 14 21.044660 4.752020 15.613780 4.00 28.0855
409 2 Si 14 16.971500 0.678860 16.971500 4.00 28.0855
410 2 Si 14 18.329220 2.036580 21.044660 4.00 28.0855
411 2 Si 14 21.044660 2.036580 18.329220 4.00 28.0855
412 2 Si 14 18.329220 4.752020 18.329220 4.00 28.0855
413 2 Si 14 16.971500 3.394300 19.686940 4.00 28.0855
414 2 Si 14 19.686940 0.678860 19.686940 4.00 28.0855
415 2 Si 14 19.686940 3.394300 16.971500 4.00 28.0855
416 2 Si 14 21.044660 4.752020 21.044660 4.00 28.0855
417 2 Si 14 16.971500 6.109740 0.678860 4.00 28.0855
418 2 Si 14 18.329220 7.467460 4.752020 4.00 28.0855
419 2 Si 14 21.044660 7.467460 2.036580 4.00 28.0855
420 2 Si 14 18.329220 10.182900 2.036580 4.00 28.0855
421 2 Si 14 16.971500 8.825180 3.394300 4.00 28.0855
422 2 Si 14 19.686940 6.109740 3.394300 4.00 28.0855
423 2 Si 14 19.686940 8.825180 0.678860 4.00 28.0855
424 2 Si 14 21.044660 10.182900 4.752020 4.00 28.0855
425 2 Si 14 16.971500 6.109740 6.109740 4.00 28.0855
426 2 Si 14 18.329220 7.467460 10.182900 4.00 28.0855
427 2 Si 14 21.044660 7.467460 7.467460 4.00 28.0855
428 2 Si 14 18.329220 10.182900 7.467460 4.00 28.0855
429 2 Si 14 16.971500 8.825180 8.825180 4.00 28.0855
430 2 Si 14 19.686940 6.109740 8.825180 4.00 28.0855
431 2 Si 14 19.686940 8.825180 6.109740 4.00 28.0855
432 2 Si 14 21.044660 10.182900 10.182900 4.00 28.0855
433 2 Si 14 16.971500 6.109740 11.540620 4.00 28.0855
434 2 Si 14 18.329220 7.467460 15.613780 4.00 28.0855
435 2 Si 14 21.044660 7.467460 12.898340 4.00 28.0855
436 2 Si 14 18.329220 10.182900 12.898340 4.00 28.0855
437 2 Si 14 16.971500 8.825180 14.256060 4.00 28.0855
438 2 Si 14 19.686940 6.109740 14.256060 4.00 28.0855
439 2 Si 14 19.686940 8.825180 11.540620 4.00 28.0855
440 2 Si 14 21.044660 10.182900 15.613780 4.00 28.0855
441 2 Si 14 16.971500 6.109740 16.971500 4.00 28.0855
442 2 Si 14 18.329220 7.467460 21.044660 4.00 28.0855
443 2 Si 14 21.044660 7.467460 18.329220 4.00 28.0855
444 2 Si 14 18.329220 10.182900 18.329220 4.00 28.0855
445 2 Si 14 16.971500 8.825180 19.686940 4.00 28.0855
446 2 Si 14 19.686940 6.109740 19.686940 4.00 28.0855
447 2 Si 14 19.686940 8.825180 16.971500 4.00 28.0855
448 2 Si 14 21.044660 10.182900 21.044660 4.00 28.0855
449 2 Si 14 16.971500 11.540620 0.678860 4.00 28.0855
450 2 Si 14 18.329220 12.898340 4.752020 4.00 28.0855
451 2 Si 14 21.044660 12.898340 2.036580 4.00 28.0855
452 2 Si 14 18.329220 15.613780 2.036580 4.00 28.0855
453 2 Si 14 16.971500 14.256060 3.394300 4.00 28.0855
454 2 Si 14 19.686940 11.540620 3.394300 4.00 28.0855
455 2 Si 14 19.686940 14.256060 0.678860 4.00 28.0855
456 2 Si 14 21.044660 15.613780 4.752020 4.00 28.0855
457 2 Si 14 16.971500 11.540620 6.109740 4.00 28.0855
458 2 Si 14 18.329220 12.898340 10.182900 4.00 28.0855
459 2 Si 14 21.044660 12.898340 7.467460 4.00 28.0855
460 2 Si 14 18.329220 15.613780 7.467460 4.00 28.0855
461 2 Si 14 16.971500 14.256060 8.825180 4.00 28.0855
462 2 Si 14 19.686940 11.540620 8.825180 4.00 28.0855
463 2 Si 14 19.686940 14.256060 6.109740 4.00 28.0855
464 2 Si 14 21.044660 15.613780 10.182900 4.00 28.0855
465 2 Si 14 16.971500 11.540620 11.540620 4.00 28.0855
466 2 Si 14 18.329220 12.898340 15.613780 4.00 28.0855
467 2 Si 14 21.044660 12.898340 12.898340 4.00 28.0855
468 2 Si 14 18.329220 15.613780 12.898340 4.00 28.0855
469 2 Si 14 16.971500 14.256060 14.256060 4.00 28.0855
470 2 Si 14 19.686940 11.540620 14.256060 4.00 28.0855
471 2 Si 14 19.686940 14.256060 11.540620 4.00 28.0855
472 2 Si 14 21.044660 15.613780 15.613780 4.00 28.0855
473 2 Si 14 16.971500 11.540620 16.971500 4.00 28.0855
474 2 Si 14 18.329220 12.898340 21.044660 4.00 28.0855
475 2 Si 14 21.044660 12.898340 18.329220 4.00 28.0855
476 2 Si 14 18.329220 15.613780 18.329220 4.00 28.0855
477 2 Si 14 16.971500 14.256060 19.686940 4.00 28.0855
478 2 Si 14 19.686940 11.540620 19.686940 4.00 28.0855
479 2 Si 14 19.686940 14.256060 16.971500 4.00 28.0855
480 2 Si 14 21.044660 15.613780 21.044660 4.00 28.0855
481 2 Si 14 16.971500 16.971500 0.678860 4.00 28.0855
482 2 Si 14 18.329220 18.329220 4.752020 4.00 28.0855
483 2 Si 14 21.044660 18.329220 2.036580 4.00 28.0855
484 2 Si 14 18.329220 21.044660 2.036580 4.00 28.0855
485 2 Si 14 16.971500 19.686940 3.394300 4.00 28.0855
486 2 Si 14 19.686940 16.971500 3.394300 4.00 28.0855
487 2 Si 14 19.686940 19.686940 0.678860 4.00 28.0855
488 2 Si 14 21.044660 21.044660 4.752020 4.00 28.0855
489 2 Si 14 16.971500 16.971500 6.109740 4.00 28.0855
490 2 Si 14 18.329220 18.329220 10.182900 4.00 28.0855
491 2 Si 14 21.044660 18.329220 7.467460 4.00 28.0855
492 2 Si 14 18.329220 21.044660 7.467460 4.00 28.0855
493 2 Si 14 16.971500 19.686940 8.825180 4.00 28.0855
494 2 Si 14 19.686940 16.971500 8.825180 4.00 28.0855
495 2 Si 14 19.686940 19.686940 6.109740 4.00 28.0855
496 2 Si 14 21.044660 21.044660 10.182900 4.00 28.0855
497 2 Si 14 16.971500 16.971500 11.540620 4.00 28.0855
498 2 Si 14 18.329220 18.329220 15.613780 4.00 28.0855
499 2 Si 14 21.044660 18.329220 12.898340 4.00 28.0855
500 2 Si 14 18.329220 21.044660 12.898340 4.00 28.0855
501 2 Si 14 16.971500 19.686940 14.256060 4.00 28.0855
502 2 Si 14 19.686940 16.971500 14.256060 4.00 28.0855
503 2 Si 14 19.686940 19.686940 11.540620 4.00 28.0855
504 2 Si 14 21.044660 21.044660 15.613780 4.00 28.0855
505 2 Si 14 16.971500 16.971500 16.971500 4.00 28.0855
506 2 Si 14 18.329220 18.329220 21.044660 4.00 28.0855
507 2 Si 14 21.044660 18.329220 18.329220 4.00 28.0855
508 2 Si 14 18.329220 21.044660 18.329220 4.00 28.0855
509 2 Si 14 16.971500 19.686940 19.686940 4.00 28.0855
510 2 Si 14 19.686940 16.971500 19.686940 4.00 28.0855
511 2 Si 14 19.686940 19.686940 16.971500 4.00 28.0855
512 2 Si 14 21.044660 21.044660 21.044660 4.00 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 20
No outer loop optimization
step_size 5.00E-01
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.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -128 127 Points: 256
PW_GRID| Volume element (a.u.^3) 0.4124E-02 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 174762.7 174848 174592
PW_GRID| G-Rays 682.7 683 682
PW_GRID| Real Space Points 174762.7 196608 131072
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 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.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 31104.0 31392 30960
PW_GRID| G-Rays 216.0 218 215
PW_GRID| Real Space Points 31104.0 41472 20736
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
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.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1302 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5535.8 5751 5346
PW_GRID| G-Rays 68.3 71 66
PW_GRID| Real Space Points 5535.8 6237 4860
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
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.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.6256 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1152.0 1248 1104
PW_GRID| G-Rays 24.0 26 23
PW_GRID| Real Space Points 1152.0 1152 1152
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -128 127 Points: 256
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -128 127 Points: 256
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 116.0 116 116
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 116.0 116 116
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.7 95 94
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
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 86.0 86 86
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.0 86 86
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 74.0 74 74
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -24 23 Points: 48
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
Extrapolation method: initial_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: P
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 5.00
Total number of electrons 15.00
Multiplicity doublet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 2.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.900044 -5.973612023154
2 0.401972 -6.256658400968
3 0.730507E-02 -6.303310577524
4 0.320861E-03 -6.303324039248
5 0.202753E-03 -6.303324055252
6 0.154250E-03 -6.303324060412
7 0.533625E-04 -6.303324067065
8 0.427815E-04 -6.303324067499
9 0.386978E-04 -6.303324068328
10 0.823710E-05 -6.303324069109
11 0.521439E-05 -6.303324069130
12 0.324508E-05 -6.303324069139
13 0.184910E-05 -6.303324069142
14 0.806600E-06 -6.303324069144
Energy components [Hartree] Total Energy :: -6.303324069144
Band Energy :: -1.507911890925
Kinetic Energy :: 2.378966422948
Potential Energy :: -8.682290492092
Virial (-V/T) :: 3.649606151789
Core Energy :: -10.078393638696
XC Energy :: -1.468428489773
Coulomb Energy :: 5.243498059325
Total Pseudopotential Energy :: -12.517382292730
Local Pseudopotential Energy :: -13.874507132712
Nonlocal Pseudopotential Energy :: 1.357124839982
Confinement :: 0.600222310862
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.502073 -13.662110
1 beta 0 1.000 -0.468510 -12.748815
1 alpha 1 2.000 -0.188749 -5.136120
1 beta 1 1.000 -0.159830 -4.349204
Total Electron Density at R=0: 0.000062
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.526541E-01 -3.659692963728
2 0.125823E-01 -3.661785675622
3 0.408986E-04 -3.661911567360
4 0.675570E-07 -3.661911568709
Energy components [Hartree] Total Energy :: -3.661911568709
Band Energy :: -0.941881516273
Kinetic Energy :: 1.409736465412
Potential Energy :: -5.071648034121
Virial (-V/T) :: 3.597585902439
Core Energy :: -5.690149137281
XC Energy :: -0.992569238249
Coulomb Energy :: 3.020806806821
Total Pseudopotential Energy :: -7.143143335066
Local Pseudopotential Energy :: -8.006124475851
Nonlocal Pseudopotential Energy :: 0.862981140786
Confinement :: 0.432577323720
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.357276 -9.721984
1 1 2.000 -0.113664 -3.092965
Total Electron Density at R=0: 0.000026
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1025 1025.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1024 1024.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.7 0.00271770 -1928.9781949114 -1.93E+03
2 OT DIIS 0.15E+00 2.7 0.00238473 -1942.7058522097 -1.37E+01
3 OT DIIS 0.15E+00 2.6 0.00226390 -1956.1080077965 -1.34E+01
4 OT DIIS 0.15E+00 2.6 0.00138254 -1979.6134445132 -2.35E+01
5 OT DIIS 0.15E+00 2.6 0.00115241 -1988.0986827373 -8.49E+00
6 OT DIIS 0.15E+00 2.6 0.00078081 -1999.4330116664 -1.13E+01
7 OT DIIS 0.15E+00 2.6 0.00065115 -2003.3945714785 -3.96E+00
8 OT DIIS 0.15E+00 2.6 0.00056602 -2005.8905905434 -2.50E+00
9 OT DIIS 0.15E+00 2.6 0.00046591 -2008.7191177956 -2.83E+00
10 OT DIIS 0.15E+00 2.6 0.00037921 -2010.9692396928 -2.25E+00
11 OT DIIS 0.15E+00 2.6 0.00034450 -2012.1008718556 -1.13E+00
12 OT DIIS 0.15E+00 2.6 0.00033536 -2012.3151882190 -2.14E-01
13 OT DIIS 0.15E+00 2.6 0.00027528 -2013.7718732268 -1.46E+00
14 OT DIIS 0.15E+00 2.6 0.00022664 -2014.6144403853 -8.43E-01
15 OT DIIS 0.15E+00 2.6 0.00019896 -2015.1223595069 -5.08E-01
16 OT DIIS 0.15E+00 2.7 0.00018978 -2015.4022047498 -2.80E-01
17 OT DIIS 0.15E+00 2.6 0.00017726 -2015.6984079691 -2.96E-01
18 OT DIIS 0.15E+00 2.6 0.00016371 -2016.0866698687 -3.88E-01
19 OT DIIS 0.15E+00 2.6 0.00014725 -2016.3667647493 -2.80E-01
20 OT DIIS 0.15E+00 2.6 0.00012871 -2016.6678876227 -3.01E-01
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -2048.9999999997 0.0000000003
Core density on regular grids: 2048.9999996226 -0.0000003774
Total charge density on r-space grids: -0.0000003772
Total charge density g-space grids: -0.0000003772
Overlap energy of the core charge distribution: 0.00000000339431
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1106.69585660927578
Hartree energy: 2750.92332676778096
Exchange-correlation energy: -616.05208023622379
Total energy: -2016.66788762269016
outer SCF iter = 1 RMS gradient = 0.13E-03 energy = -2016.6678876227
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 6.0 0.00015062 -2016.9484453661 -2.81E-01
2 OT DIIS 0.15E+00 2.5 0.00014170 -2016.9933875191 -4.49E-02
3 OT DIIS 0.15E+00 2.6 0.00011539 -2017.1841999689 -1.91E-01
4 OT DIIS 0.15E+00 2.6 0.00009615 -2017.3731251393 -1.89E-01
5 OT DIIS 0.15E+00 2.6 0.00008476 -2017.4941868142 -1.21E-01
6 OT DIIS 0.15E+00 2.6 0.00007254 -2017.6121948323 -1.18E-01
7 OT DIIS 0.15E+00 2.6 0.00005589 -2017.7446271406 -1.32E-01
8 OT DIIS 0.15E+00 2.6 0.00005277 -2017.7636333825 -1.90E-02
9 OT DIIS 0.15E+00 2.6 0.00004860 -2017.7956163611 -3.20E-02
10 OT DIIS 0.15E+00 2.6 0.00004240 -2017.8381603484 -4.25E-02
11 OT DIIS 0.15E+00 2.6 0.00003988 -2017.8565798488 -1.84E-02
12 OT DIIS 0.15E+00 2.6 0.00003435 -2017.8941878018 -3.76E-02
13 OT DIIS 0.15E+00 2.6 0.00003139 -2017.9139852188 -1.98E-02
14 OT DIIS 0.15E+00 2.6 0.00002915 -2017.9321816400 -1.82E-02
15 OT DIIS 0.15E+00 2.6 0.00002734 -2017.9441194713 -1.19E-02
16 OT DIIS 0.15E+00 2.6 0.00002455 -2017.9627479985 -1.86E-02
17 OT DIIS 0.15E+00 2.6 0.00002353 -2017.9691480775 -6.40E-03
18 OT DIIS 0.15E+00 2.6 0.00002172 -2017.9819854168 -1.28E-02
19 OT DIIS 0.15E+00 2.6 0.00002116 -2017.9859908089 -4.01E-03
20 OT DIIS 0.15E+00 2.6 0.00001878 -2018.0024453281 -1.65E-02
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996226 -0.0000003774
Total charge density on r-space grids: -0.0000003772
Total charge density g-space grids: -0.0000003772
Overlap energy of the core charge distribution: 0.00000000339431
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.51556730402126
Hartree energy: 2749.71275419864014
Exchange-correlation energy: -616.99577606725870
Total energy: -2018.00244532811939
outer SCF iter = 2 RMS gradient = 0.19E-04 energy = -2018.0024453281
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 6.0 0.00002218 -2018.0089515876 -6.51E-03
2 OT DIIS 0.15E+00 2.5 0.00002168 -2018.0099459608 -9.94E-04
3 OT DIIS 0.15E+00 2.5 0.00002023 -2018.0148156063 -4.87E-03
4 OT DIIS 0.15E+00 2.6 0.00001892 -2018.0215516539 -6.74E-03
5 OT DIIS 0.15E+00 2.6 0.00001588 -2018.0355472753 -1.40E-02
6 OT DIIS 0.15E+00 2.6 0.00001282 -2018.0454865399 -9.94E-03
7 OT DIIS 0.15E+00 2.6 0.00001065 -2018.0507738411 -5.29E-03
8 OT DIIS 0.15E+00 2.6 0.00000962 -2018.0521246507 -1.35E-03
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996226 -0.0000003774
Total charge density on r-space grids: -0.0000003772
Total charge density g-space grids: -0.0000003772
Overlap energy of the core charge distribution: 0.00000000339431
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.74928547955892
Hartree energy: 2749.52589996759298
Exchange-correlation energy: -617.09231933430067
Total energy: -2018.05212465067098
outer SCF iter = 3 RMS gradient = 0.96E-05 energy = -2018.0521246507
outer SCF loop converged in 3 iterations or 48 steps
Integrated absolute spin density : 1.1899186822
Ideal and single determinant S**2 : 0.750000 0.763264
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.485971 2.482958 0.031072 0.003013
2 Si 2 2.001089 1.999754 -0.000843 0.001335
3 Si 2 2.001577 1.998675 -0.000252 0.002902
4 Si 2 2.001316 1.999667 -0.000983 0.001650
5 Si 2 2.003561 2.001110 -0.004671 0.002451
6 Si 2 2.004412 2.000008 -0.004420 0.004404
7 Si 2 2.004015 2.000515 -0.004530 0.003500
8 Si 2 2.000818 1.998818 0.000364 0.002000
9 Si 2 2.000803 1.999087 0.000110 0.001716
10 Si 2 2.000413 1.999374 0.000213 0.001038
11 Si 2 2.000747 1.998663 0.000589 0.002084
12 Si 2 2.000776 1.999740 -0.000516 0.001037
13 Si 2 2.001177 1.999021 -0.000198 0.002157
14 Si 2 2.001774 1.998305 -0.000079 0.003469
15 Si 2 2.001801 1.998684 -0.000485 0.003118
16 Si 2 2.000630 1.999115 0.000255 0.001515
17 Si 2 2.000991 1.999334 -0.000326 0.001657
18 Si 2 2.000417 1.999398 0.000185 0.001019
19 Si 2 2.000587 1.998861 0.000552 0.001726
20 Si 2 2.000947 1.999441 -0.000387 0.001506
21 Si 2 2.001861 1.998357 -0.000218 0.003505
22 Si 2 2.002118 1.998074 -0.000192 0.004043
23 Si 2 2.001393 1.999017 -0.000410 0.002376
24 Si 2 2.000823 1.999384 -0.000207 0.001439
25 Si 2 2.001673 1.998577 -0.000250 0.003096
26 Si 2 1.990032 1.988113 0.021855 0.001919
27 Si 2 2.000738 1.998552 0.000710 0.002185
28 Si 2 2.001384 1.998997 -0.000381 0.002386
29 Si 2 2.004231 2.000325 -0.004556 0.003906
30 Si 2 2.005166 1.999531 -0.004697 0.005636
31 Si 2 2.001910 1.998532 -0.000443 0.003378
32 Si 2 2.001230 1.999051 -0.000281 0.002179
33 Si 2 2.001075 1.998509 0.000416 0.002566
34 Si 2 2.000584 1.999830 -0.000414 0.000754
35 Si 2 2.000643 1.998933 0.000424 0.001711
36 Si 2 2.000638 1.999295 0.000067 0.001343
37 Si 2 2.000759 1.999377 -0.000135 0.001382
38 Si 2 2.001800 1.998111 0.000089 0.003690
39 Si 2 2.001166 1.999193 -0.000358 0.001973
40 Si 2 2.000333 1.999226 0.000441 0.001108
41 Si 2 2.000953 1.998803 0.000243 0.002150
42 Si 2 2.000610 1.999623 -0.000233 0.000987
43 Si 2 2.000657 1.999153 0.000190 0.001504
44 Si 2 2.000538 1.999792 -0.000330 0.000746
45 Si 2 2.001303 1.998839 -0.000142 0.002463
46 Si 2 2.001788 1.998270 -0.000058 0.003518
47 Si 2 2.001156 1.999169 -0.000325 0.001987
48 Si 2 2.000221 1.999358 0.000421 0.000863
49 Si 2 2.000990 1.999173 -0.000163 0.001817
50 Si 2 2.000685 1.999636 -0.000321 0.001049
51 Si 2 2.000423 1.999155 0.000423 0.001268
52 Si 2 2.000679 1.999305 0.000016 0.001374
53 Si 2 2.001618 1.998523 -0.000141 0.003094
54 Si 2 2.001795 1.998064 0.000141 0.003732
55 Si 2 2.001170 1.999385 -0.000555 0.001785
56 Si 2 2.000251 1.999584 0.000165 0.000668
57 Si 2 2.001593 1.998622 -0.000215 0.002970
58 Si 2 2.000795 1.999438 -0.000233 0.001358
59 Si 2 2.000814 1.998961 0.000225 0.001853
60 Si 2 2.000907 1.999137 -0.000044 0.001770
61 Si 2 2.001365 1.999009 -0.000373 0.002356
62 Si 2 2.001889 1.997540 0.000571 0.004349
63 Si 2 2.001650 1.999249 -0.000899 0.002401
64 Si 2 2.000531 1.999309 0.000160 0.001222
65 Si 2 2.000640 1.999228 0.000132 0.001412
66 Si 2 2.000586 1.999926 -0.000512 0.000659
67 Si 2 2.000592 1.999292 0.000116 0.001300
68 Si 2 2.000550 1.999424 0.000026 0.001125
69 Si 2 2.000598 1.999469 -0.000067 0.001130
70 Si 2 2.001217 1.998913 -0.000130 0.002303
71 Si 2 2.001101 1.999020 -0.000121 0.002081
72 Si 2 2.000378 1.999316 0.000306 0.001063
73 Si 2 2.000580 1.999366 0.000054 0.001215
74 Si 2 2.000514 1.999799 -0.000313 0.000715
75 Si 2 2.000510 1.999525 -0.000035 0.000985
76 Si 2 2.000572 1.999787 -0.000359 0.000785
77 Si 2 2.001030 1.998971 -0.000001 0.002058
78 Si 2 2.001456 1.998724 -0.000180 0.002733
79 Si 2 2.000938 1.999194 -0.000133 0.001744
80 Si 2 2.000142 1.999412 0.000447 0.000730
81 Si 2 2.000738 1.999387 -0.000125 0.001351
82 Si 2 2.000698 1.999566 -0.000264 0.001132
83 Si 2 2.000276 1.999583 0.000141 0.000693
84 Si 2 2.000599 1.999439 -0.000038 0.001160
85 Si 2 2.001382 1.998565 0.000053 0.002817
86 Si 2 2.001642 1.998614 -0.000256 0.003028
87 Si 2 2.001090 1.999148 -0.000238 0.001942
88 Si 2 2.000253 1.999376 0.000371 0.000877
89 Si 2 2.001508 1.998790 -0.000299 0.002718
90 Si 2 2.000874 1.999546 -0.000420 0.001327
91 Si 2 2.000715 1.999066 0.000219 0.001650
92 Si 2 2.000887 1.999015 0.000097 0.001872
93 Si 2 2.001372 1.998655 -0.000027 0.002717
94 Si 2 2.001558 1.998576 -0.000134 0.002982
95 Si 2 2.001811 1.998816 -0.000628 0.002995
96 Si 2 2.000565 1.999192 0.000243 0.001372
97 Si 2 2.000801 1.998963 0.000236 0.001838
98 Si 2 2.000531 1.999971 -0.000502 0.000560
99 Si 2 2.001503 1.998088 0.000409 0.003415
100 Si 2 1.991897 1.987361 0.020742 0.004536
101 Si 2 2.002868 2.001271 -0.004138 0.001597
102 Si 2 2.001564 1.998309 0.000128 0.003255
103 Si 2 2.004315 2.000076 -0.004391 0.004239
104 Si 2 2.000357 1.999117 0.000526 0.001240
105 Si 2 2.000570 1.999373 0.000057 0.001197
106 Si 2 2.000397 1.999766 -0.000163 0.000631
107 Si 2 2.000694 1.999190 0.000116 0.001504
108 Si 2 2.000435 1.999892 -0.000327 0.000543
109 Si 2 2.000826 1.999097 0.000076 0.001729
110 Si 2 2.001622 1.998647 -0.000270 0.002975
111 Si 2 2.001168 1.998437 0.000395 0.002731
112 Si 2 2.000429 1.999308 0.000263 0.001122
113 Si 2 2.001075 1.999267 -0.000342 0.001809
114 Si 2 2.000537 1.999437 0.000027 0.001100
115 Si 2 2.000254 1.999198 0.000548 0.001056
116 Si 2 2.000670 1.999600 -0.000270 0.001069
117 Si 2 2.001423 1.998556 0.000021 0.002867
118 Si 2 2.001744 1.998650 -0.000395 0.003094
119 Si 2 2.001378 1.998717 -0.000095 0.002661
120 Si 2 2.000488 1.999309 0.000203 0.001178
121 Si 2 2.001853 1.998632 -0.000485 0.003221
122 Si 2 2.001224 1.999700 -0.000924 0.001524
123 Si 2 2.000855 1.998433 0.000711 0.002422
124 Si 2 2.001575 1.999298 -0.000874 0.002277
125 Si 2 2.004104 2.000288 -0.004392 0.003816
126 Si 2 2.002626 1.997912 -0.000538 0.004714
127 Si 2 2.001896 1.998655 -0.000551 0.003240
128 Si 2 2.001522 1.999255 -0.000776 0.002267
129 Si 2 2.001576 1.999005 -0.000581 0.002570
130 Si 2 2.000657 1.998915 0.000427 0.001742
131 Si 2 2.000848 1.999076 0.000076 0.001772
132 Si 2 2.001081 1.998918 0.000001 0.002162
133 Si 2 2.001547 1.999503 -0.001050 0.002044
134 Si 2 2.001751 1.998289 -0.000040 0.003462
135 Si 2 2.001489 1.998400 0.000111 0.003089
136 Si 2 2.000831 1.999268 -0.000099 0.001563
137 Si 2 2.001306 1.999364 -0.000670 0.001941
138 Si 2 2.000521 1.998935 0.000544 0.001587
139 Si 2 2.000446 1.999369 0.000185 0.001078
140 Si 2 2.000780 1.999289 -0.000069 0.001491
141 Si 2 2.001467 1.999609 -0.001076 0.001858
142 Si 2 2.001803 1.998252 -0.000055 0.003552
143 Si 2 2.001273 1.998825 -0.000098 0.002448
144 Si 2 2.000579 1.999444 -0.000023 0.001135
145 Si 2 2.001343 1.999442 -0.000785 0.001901
146 Si 2 2.000518 1.999021 0.000461 0.001498
147 Si 2 2.000543 1.999310 0.000147 0.001233
148 Si 2 2.000927 1.999255 -0.000182 0.001672
149 Si 2 2.001682 1.998918 -0.000600 0.002764
150 Si 2 2.002111 1.997870 0.000019 0.004241
151 Si 2 2.001656 1.998591 -0.000246 0.003065
152 Si 2 2.000736 1.999460 -0.000196 0.001276
153 Si 2 2.001976 1.998993 -0.000969 0.002983
154 Si 2 2.000937 1.998814 0.000249 0.002124
155 Si 2 2.000967 1.998853 0.000181 0.002114
156 Si 2 2.001356 1.998903 -0.000259 0.002453
157 Si 2 2.001989 1.998491 -0.000480 0.003499
158 Si 2 2.002613 1.997529 -0.000142 0.005084
159 Si 2 2.002193 1.998095 -0.000289 0.004098
160 Si 2 2.001254 1.999118 -0.000372 0.002135
161 Si 2 2.001392 1.998818 -0.000210 0.002575
162 Si 2 2.000628 1.999305 0.000068 0.001323
163 Si 2 2.001057 1.998984 -0.000041 0.002072
164 Si 2 2.000795 1.999034 0.000171 0.001761
165 Si 2 2.001325 1.999337 -0.000662 0.001989
166 Si 2 2.001162 1.998795 0.000043 0.002367
167 Si 2 2.000941 1.998992 0.000066 0.001949
168 Si 2 2.000498 1.999377 0.000124 0.001121
169 Si 2 2.001168 1.999162 -0.000330 0.002006
170 Si 2 2.000507 1.999335 0.000158 0.001171
171 Si 2 2.000767 1.999379 -0.000146 0.001389
172 Si 2 2.000403 1.999452 0.000145 0.000951
173 Si 2 2.001511 1.999225 -0.000736 0.002286
174 Si 2 2.001160 1.998700 0.000140 0.002460
175 Si 2 2.000780 1.999365 -0.000145 0.001415
176 Si 2 2.000256 1.999567 0.000177 0.000689
177 Si 2 2.001022 1.999462 -0.000484 0.001559
178 Si 2 2.000614 1.999293 0.000093 0.001321
179 Si 2 2.000747 1.999319 -0.000066 0.001429
180 Si 2 2.000607 1.999453 -0.000060 0.001154
181 Si 2 2.002026 1.998647 -0.000672 0.003379
182 Si 2 2.001590 1.998178 0.000231 0.003412
183 Si 2 2.001094 1.999170 -0.000263 0.001924
184 Si 2 2.000498 1.999455 0.000046 0.001043
185 Si 2 2.001595 1.998869 -0.000464 0.002726
186 Si 2 2.001016 1.999269 -0.000285 0.001748
187 Si 2 2.001167 1.998822 0.000011 0.002346
188 Si 2 2.000991 1.998968 0.000041 0.002023
189 Si 2 2.002099 1.998556 -0.000655 0.003543
190 Si 2 2.001761 1.998078 0.000161 0.003682
191 Si 2 2.001763 1.998610 -0.000373 0.003153
192 Si 2 2.001080 1.999095 -0.000174 0.001985
193 Si 2 2.001390 1.998940 -0.000331 0.002450
194 Si 2 2.000597 1.999528 -0.000125 0.001069
195 Si 2 2.001280 1.998960 -0.000239 0.002320
196 Si 2 2.001160 1.998729 0.000111 0.002431
197 Si 2 2.001425 1.998974 -0.000399 0.002451
198 Si 2 2.001087 1.999193 -0.000280 0.001894
199 Si 2 2.001236 1.998797 -0.000033 0.002438
200 Si 2 2.000595 1.999249 0.000156 0.001346
201 Si 2 2.001093 1.999322 -0.000416 0.001771
202 Si 2 2.000423 1.999492 0.000084 0.000931
203 Si 2 2.000656 1.999564 -0.000220 0.001091
204 Si 2 2.000521 1.999550 -0.000071 0.000971
205 Si 2 2.001373 1.999239 -0.000612 0.002134
206 Si 2 2.001080 1.999071 -0.000151 0.002010
207 Si 2 2.000783 1.999258 -0.000040 0.001525
208 Si 2 2.000388 1.999462 0.000150 0.000926
209 Si 2 2.001323 1.999192 -0.000515 0.002132
210 Si 2 2.000486 1.999518 -0.000004 0.000967
211 Si 2 2.000399 1.999741 -0.000140 0.000658
212 Si 2 2.000653 1.999294 0.000053 0.001360
213 Si 2 2.001887 1.998601 -0.000489 0.003286
214 Si 2 2.001445 1.998642 -0.000088 0.002803
215 Si 2 2.001247 1.998906 -0.000153 0.002341
216 Si 2 2.000617 1.999295 0.000088 0.001322
217 Si 2 2.001976 1.998674 -0.000650 0.003302
218 Si 2 2.000889 1.999376 -0.000264 0.001513
219 Si 2 2.001053 1.999038 -0.000091 0.002015
220 Si 2 2.001091 1.998776 0.000133 0.002315
221 Si 2 2.002376 1.998328 -0.000704 0.004048
222 Si 2 2.001762 1.998533 -0.000295 0.003229
223 Si 2 2.001976 1.998369 -0.000345 0.003608
224 Si 2 2.001097 1.999111 -0.000208 0.001987
225 Si 2 2.001787 1.998936 -0.000723 0.002851
226 Si 2 2.000815 1.999366 -0.000181 0.001449
227 Si 2 2.001247 1.998838 -0.000086 0.002409
228 Si 2 2.001077 1.999035 -0.000111 0.002042
229 Si 2 2.001000 1.999189 -0.000189 0.001811
230 Si 2 2.001373 1.998768 -0.000142 0.002605
231 Si 2 2.001556 1.998216 0.000229 0.003340
232 Si 2 2.000535 1.999495 -0.000030 0.001040
233 Si 2 2.001122 1.999458 -0.000579 0.001664
234 Si 2 2.000595 1.999314 0.000091 0.001281
235 Si 2 2.000646 1.999440 -0.000085 0.001206
236 Si 2 2.000704 1.999574 -0.000278 0.001131
237 Si 2 2.001115 1.999472 -0.000587 0.001643
238 Si 2 2.001566 1.998808 -0.000374 0.002757
239 Si 2 2.001067 1.998625 0.000307 0.002442
240 Si 2 2.000410 1.999724 -0.000134 0.000685
241 Si 2 2.001533 1.999385 -0.000918 0.002148
242 Si 2 2.000638 1.999023 0.000339 0.001615
243 Si 2 2.000672 1.999348 -0.000019 0.001324
244 Si 2 2.000682 1.999466 -0.000148 0.001216
245 Si 2 2.001623 1.998990 -0.000613 0.002633
246 Si 2 2.001998 1.998367 -0.000365 0.003631
247 Si 2 2.001562 1.998311 0.000128 0.003251
248 Si 2 2.000575 1.999641 -0.000216 0.000933
249 Si 2 2.002195 1.999100 -0.001295 0.003096
250 Si 2 2.000899 1.999060 0.000041 0.001839
251 Si 2 2.001063 1.998668 0.000269 0.002396
252 Si 2 2.001075 1.998918 0.000007 0.002157
253 Si 2 2.002482 1.998350 -0.000832 0.004131
254 Si 2 2.002409 1.998125 -0.000534 0.004284
255 Si 2 2.002234 1.998012 -0.000247 0.004222
256 Si 2 2.000949 1.999490 -0.000438 0.001459
257 Si 2 2.001188 1.999257 -0.000446 0.001931
258 Si 2 2.000457 1.999406 0.000137 0.001051
259 Si 2 2.000613 1.999304 0.000083 0.001309
260 Si 2 2.001131 1.998908 -0.000039 0.002222
261 Si 2 2.001131 1.999337 -0.000468 0.001794
262 Si 2 2.000876 1.999186 -0.000062 0.001691
263 Si 2 2.000920 1.999091 -0.000011 0.001829
264 Si 2 2.000887 1.999507 -0.000394 0.001380
265 Si 2 2.001059 1.999282 -0.000341 0.001777
266 Si 2 2.000379 1.999237 0.000384 0.001142
267 Si 2 2.000386 1.999528 0.000086 0.000858
268 Si 2 2.000810 1.999257 -0.000067 0.001553
269 Si 2 2.001333 1.999284 -0.000617 0.002049
270 Si 2 2.000944 1.999073 -0.000017 0.001871
271 Si 2 2.000552 1.999528 -0.000080 0.001024
272 Si 2 2.000768 1.999473 -0.000241 0.001295
273 Si 2 2.001143 1.999368 -0.000510 0.001775
274 Si 2 2.000659 1.998816 0.000525 0.001844
275 Si 2 2.000679 1.999334 -0.000013 0.001346
276 Si 2 2.001098 1.998889 0.000013 0.002209
277 Si 2 2.001639 1.998885 -0.000524 0.002754
278 Si 2 2.001592 1.998460 -0.000051 0.003132
279 Si 2 2.000939 1.999348 -0.000287 0.001590
280 Si 2 2.000699 1.999416 -0.000114 0.001283
281 Si 2 2.001728 1.999153 -0.000881 0.002574
282 Si 2 2.000834 1.999111 0.000054 0.001723
283 Si 2 2.000852 1.999169 -0.000021 0.001683
284 Si 2 2.001464 1.998270 0.000266 0.003195
285 Si 2 2.001846 1.998737 -0.000583 0.003109
286 Si 2 2.001727 1.998446 -0.000173 0.003281
287 Si 2 2.001846 1.998754 -0.000599 0.003092
288 Si 2 2.001160 1.999077 -0.000237 0.002083
289 Si 2 2.001052 1.999251 -0.000303 0.001801
290 Si 2 2.000689 1.999464 -0.000153 0.001225
291 Si 2 2.000931 1.999332 -0.000263 0.001600
292 Si 2 2.001151 1.998696 0.000153 0.002455
293 Si 2 2.001145 1.999377 -0.000521 0.001768
294 Si 2 2.000642 1.999304 0.000054 0.001338
295 Si 2 2.001015 1.998875 0.000111 0.002140
296 Si 2 2.000381 1.999639 -0.000019 0.000742
297 Si 2 2.000779 1.999441 -0.000221 0.001338
298 Si 2 2.000647 1.999346 0.000007 0.001300
299 Si 2 2.000840 1.999651 -0.000491 0.001189
300 Si 2 2.000558 1.999333 0.000109 0.001225
301 Si 2 2.001377 1.999080 -0.000457 0.002297
302 Si 2 2.000875 1.999129 -0.000004 0.001747
303 Si 2 2.000585 1.999597 -0.000182 0.000988
304 Si 2 2.000210 1.999650 0.000140 0.000560
305 Si 2 2.000854 1.999525 -0.000380 0.001329
306 Si 2 2.001024 1.998969 0.000007 0.002054
307 Si 2 2.000831 1.999467 -0.000298 0.001364
308 Si 2 2.000874 1.998872 0.000254 0.002003
309 Si 2 2.001584 1.998800 -0.000384 0.002784
310 Si 2 2.001576 1.998476 -0.000053 0.003100
311 Si 2 2.000806 1.999593 -0.000399 0.001212
312 Si 2 2.000490 1.999400 0.000110 0.001090
313 Si 2 2.001433 1.999309 -0.000742 0.002124
314 Si 2 2.001426 1.998756 -0.000182 0.002671
315 Si 2 2.001043 1.999316 -0.000359 0.001728
316 Si 2 2.001358 1.998383 0.000259 0.002975
317 Si 2 2.001529 1.998884 -0.000413 0.002645
318 Si 2 2.001662 1.998516 -0.000178 0.003147
319 Si 2 2.001622 1.998866 -0.000488 0.002756
320 Si 2 2.000891 1.999222 -0.000113 0.001668
321 Si 2 2.000996 1.999325 -0.000321 0.001670
322 Si 2 2.000605 1.999370 0.000025 0.001235
323 Si 2 2.000812 1.999687 -0.000499 0.001125
324 Si 2 2.001101 1.998636 0.000264 0.002465
325 Si 2 2.001166 1.999031 -0.000196 0.002135
326 Si 2 2.000720 1.999339 -0.000060 0.001381
327 Si 2 2.000673 1.998992 0.000335 0.001681
328 Si 2 2.000379 1.999590 0.000030 0.000789
329 Si 2 2.000745 1.999595 -0.000340 0.001150
330 Si 2 2.000498 1.999283 0.000218 0.001215
331 Si 2 2.000592 1.999777 -0.000369 0.000815
332 Si 2 2.000599 1.999297 0.000104 0.001303
333 Si 2 2.001090 1.999117 -0.000206 0.001973
334 Si 2 2.001002 1.998946 0.000052 0.002056
335 Si 2 2.000451 1.999555 -0.000005 0.000896
336 Si 2 2.000324 1.999543 0.000133 0.000782
337 Si 2 2.000921 1.999596 -0.000518 0.001325
338 Si 2 2.001015 1.998952 0.000034 0.002063
339 Si 2 2.000560 1.999868 -0.000428 0.000691
340 Si 2 2.001038 1.998750 0.000212 0.002288
341 Si 2 2.001433 1.998917 -0.000350 0.002516
342 Si 2 2.001474 1.998527 -0.000002 0.002947
343 Si 2 2.000847 1.999298 -0.000145 0.001550
344 Si 2 2.000479 1.999460 0.000061 0.001019
345 Si 2 2.001488 1.999173 -0.000661 0.002315
346 Si 2 2.001377 1.998983 -0.000360 0.002394
347 Si 2 2.000795 1.999676 -0.000471 0.001119
348 Si 2 2.001250 1.998167 0.000582 0.003083
349 Si 2 2.001735 1.998436 -0.000171 0.003298
350 Si 2 2.001572 1.998622 -0.000194 0.002951
351 Si 2 2.001562 1.998558 -0.000120 0.003004
352 Si 2 2.000831 1.999513 -0.000344 0.001318
353 Si 2 2.001027 1.999558 -0.000585 0.001469
354 Si 2 2.000661 1.999138 0.000201 0.001523
355 Si 2 2.000676 1.999234 0.000091 0.001442
356 Si 2 2.000973 1.999077 -0.000049 0.001896
357 Si 2 2.000869 1.999063 0.000068 0.001806
358 Si 2 2.000815 1.999428 -0.000243 0.001386
359 Si 2 2.000492 1.999196 0.000312 0.001295
360 Si 2 2.000534 1.999615 -0.000149 0.000919
361 Si 2 2.000948 1.999614 -0.000563 0.001334
362 Si 2 2.000718 1.999026 0.000256 0.001693
363 Si 2 2.000595 1.999633 -0.000227 0.000962
364 Si 2 2.000545 1.999459 -0.000003 0.001086
365 Si 2 2.000870 1.999324 -0.000194 0.001546
366 Si 2 2.000971 1.999286 -0.000257 0.001685
367 Si 2 2.000351 1.999596 0.000052 0.000755
368 Si 2 2.000517 1.999676 -0.000193 0.000841
369 Si 2 2.001293 1.999508 -0.000801 0.001785
370 Si 2 2.000867 1.998763 0.000370 0.002105
371 Si 2 2.000612 1.999604 -0.000215 0.001008
372 Si 2 2.000833 1.999245 -0.000078 0.001587
373 Si 2 2.001315 1.999024 -0.000340 0.002291
374 Si 2 2.001589 1.998860 -0.000449 0.002730
375 Si 2 2.000823 1.999242 -0.000064 0.001581
376 Si 2 2.000488 1.999664 -0.000152 0.000824
377 Si 2 2.001715 1.999338 -0.001053 0.002377
378 Si 2 2.001208 1.998826 -0.000034 0.002382
379 Si 2 2.000956 1.999387 -0.000343 0.001569
380 Si 2 2.001222 1.998520 0.000258 0.002702
381 Si 2 2.001754 1.998471 -0.000226 0.003283
382 Si 2 2.001604 1.998735 -0.000339 0.002868
383 Si 2 2.001473 1.998697 -0.000170 0.002777
384 Si 2 2.000900 1.999536 -0.000436 0.001364
385 Si 2 2.000817 1.999162 0.000021 0.001656
386 Si 2 2.000086 1.999569 0.000345 0.000518
387 Si 2 1.991889 1.986773 0.021338 0.005116
388 Si 2 2.001410 1.998586 0.000004 0.002824
389 Si 2 2.000719 1.999261 0.000020 0.001458
390 Si 2 2.003088 2.001289 -0.004377 0.001800
391 Si 2 2.003832 2.000903 -0.004735 0.002929
392 Si 2 2.001363 1.998743 -0.000106 0.002620
393 Si 2 2.000557 1.999570 -0.000127 0.000988
394 Si 2 2.000334 1.999321 0.000344 0.001013
395 Si 2 2.000609 1.999172 0.000218 0.001437
396 Si 2 2.000681 1.999367 -0.000048 0.001315
397 Si 2 2.001139 1.999020 -0.000159 0.002118
398 Si 2 2.001185 1.998936 -0.000121 0.002249
399 Si 2 2.000543 1.999423 0.000034 0.001121
400 Si 2 2.000752 1.999181 0.000067 0.001570
401 Si 2 2.000921 1.999440 -0.000361 0.001481
402 Si 2 2.000298 1.999340 0.000363 0.000958
403 Si 2 2.000475 1.999266 0.000259 0.001208
404 Si 2 2.000686 1.998828 0.000486 0.001859
405 Si 2 2.001719 1.998529 -0.000247 0.003190
406 Si 2 2.001819 1.998468 -0.000287 0.003352
407 Si 2 2.000928 1.999639 -0.000566 0.001289
408 Si 2 2.000515 1.999350 0.000136 0.001165
409 Si 2 2.001860 1.998838 -0.000698 0.003021
410 Si 2 2.001296 1.999521 -0.000818 0.001775
411 Si 2 2.001207 1.999211 -0.000418 0.001996
412 Si 2 2.000873 1.998686 0.000442 0.002187
413 Si 2 2.001919 1.998496 -0.000415 0.003424
414 Si 2 2.004298 2.000261 -0.004559 0.004037
415 Si 2 2.001779 1.999203 -0.000982 0.002576
416 Si 2 2.001616 1.999113 -0.000729 0.002503
417 Si 2 2.001391 1.998705 -0.000096 0.002687
418 Si 2 2.000502 1.999638 -0.000140 0.000864
419 Si 2 2.000810 1.998958 0.000233 0.001852
420 Si 2 2.000720 1.998975 0.000305 0.001745
421 Si 2 2.000801 1.999196 0.000004 0.001605
422 Si 2 2.000803 1.998650 0.000548 0.002153
423 Si 2 2.000963 1.999512 -0.000475 0.001450
424 Si 2 2.000694 1.998992 0.000314 0.001701
425 Si 2 2.000404 1.999433 0.000163 0.000971
426 Si 2 2.000411 1.999499 0.000089 0.000912
427 Si 2 2.001104 1.998922 -0.000026 0.002183
428 Si 2 2.000370 1.999362 0.000267 0.001008
429 Si 2 2.001232 1.998834 -0.000066 0.002399
430 Si 2 2.001163 1.998716 0.000122 0.002447
431 Si 2 2.000556 1.999938 -0.000494 0.000617
432 Si 2 2.000625 1.998798 0.000576 0.001827
433 Si 2 2.000562 1.999674 -0.000236 0.000887
434 Si 2 2.000594 1.999477 -0.000070 0.001117
435 Si 2 2.000820 1.999086 0.000094 0.001734
436 Si 2 2.000651 1.998969 0.000380 0.001682
437 Si 2 2.001826 1.998380 -0.000206 0.003445
438 Si 2 2.001775 1.998322 -0.000097 0.003454
439 Si 2 2.000729 2.000061 -0.000790 0.000668
440 Si 2 2.000470 1.999005 0.000525 0.001465
441 Si 2 2.001679 1.998777 -0.000456 0.002903
442 Si 2 2.001087 1.999095 -0.000183 0.001992
443 Si 2 2.000817 1.998962 0.000221 0.001854
444 Si 2 2.000765 1.998732 0.000503 0.002033
445 Si 2 2.001694 1.998605 -0.000299 0.003089
446 Si 2 2.001795 1.998357 -0.000152 0.003438
447 Si 2 2.001644 1.999418 -0.001061 0.002226
448 Si 2 2.000945 1.998775 0.000280 0.002169
449 Si 2 2.000936 1.999003 0.000060 0.001933
450 Si 2 2.000365 1.999741 -0.000106 0.000623
451 Si 2 2.000909 1.999139 -0.000048 0.001770
452 Si 2 2.000510 1.999151 0.000339 0.001359
453 Si 2 2.000860 1.999181 -0.000041 0.001678
454 Si 2 2.000682 1.999548 -0.000230 0.001134
455 Si 2 2.000663 1.999603 -0.000266 0.001060
456 Si 2 2.000454 1.999197 0.000349 0.001257
457 Si 2 2.000609 1.999463 -0.000072 0.001146
458 Si 2 2.000393 1.999657 -0.000050 0.000737
459 Si 2 2.000805 1.999360 -0.000166 0.001445
460 Si 2 2.000342 1.999484 0.000175 0.000858
461 Si 2 2.001098 1.998818 0.000084 0.002281
462 Si 2 2.001158 1.999039 -0.000197 0.002119
463 Si 2 2.000541 1.999897 -0.000438 0.000645
464 Si 2 2.000376 1.999188 0.000436 0.001188
465 Si 2 2.000757 1.999384 -0.000142 0.001373
466 Si 2 2.000503 1.999787 -0.000290 0.000716
467 Si 2 2.000732 1.999226 0.000042 0.001506
468 Si 2 2.000389 1.999185 0.000426 0.001203
469 Si 2 2.001566 1.998456 -0.000022 0.003109
470 Si 2 2.001440 1.998772 -0.000213 0.002668
471 Si 2 2.000767 1.999649 -0.000416 0.001119
472 Si 2 2.000459 1.999344 0.000197 0.001115
473 Si 2 2.001635 1.998692 -0.000327 0.002943
474 Si 2 2.000921 1.999435 -0.000356 0.001487
475 Si 2 2.000856 1.999288 -0.000144 0.001567
476 Si 2 2.000612 1.999020 0.000368 0.001591
477 Si 2 2.001574 1.998317 0.000110 0.003257
478 Si 2 2.001407 1.998967 -0.000374 0.002440
479 Si 2 2.001470 1.999142 -0.000612 0.002328
480 Si 2 2.000601 1.999248 0.000151 0.001353
481 Si 2 2.000734 1.999388 -0.000122 0.001346
482 Si 2 2.000153 1.999635 0.000212 0.000518
483 Si 2 2.001094 1.999346 -0.000440 0.001749
484 Si 2 2.001097 1.999474 -0.000571 0.001622
485 Si 2 2.000504 1.999452 0.000044 0.001052
486 Si 2 2.000949 1.999652 -0.000601 0.001297
487 Si 2 2.002859 2.001521 -0.004380 0.001338
488 Si 2 2.001079 1.999596 -0.000675 0.001483
489 Si 2 2.000677 1.999645 -0.000322 0.001032
490 Si 2 2.000312 1.999496 0.000192 0.000816
491 Si 2 2.000431 1.999332 0.000237 0.001099
492 Si 2 2.000285 1.999690 0.000024 0.000595
493 Si 2 2.000836 1.999132 0.000033 0.001704
494 Si 2 2.001120 1.999337 -0.000457 0.001784
495 Si 2 2.000569 1.999706 -0.000275 0.000863
496 Si 2 2.000255 1.999560 0.000185 0.000695
497 Si 2 2.000882 1.999634 -0.000516 0.001248
498 Si 2 2.000513 1.999652 -0.000165 0.000861
499 Si 2 2.000453 1.999499 0.000048 0.000954
500 Si 2 2.000399 1.999379 0.000222 0.001020
501 Si 2 2.001361 1.998685 -0.000046 0.002676
502 Si 2 2.001560 1.998893 -0.000453 0.002667
503 Si 2 2.000861 1.999529 -0.000391 0.001332
504 Si 2 2.000411 1.999503 0.000086 0.000908
505 Si 2 2.001601 1.999011 -0.000612 0.002590
506 Si 2 2.000877 1.999476 -0.000353 0.001401
507 Si 2 2.000881 1.998794 0.000325 0.002088
508 Si 2 2.000706 1.998940 0.000355 0.001766
509 Si 2 2.001157 1.998507 0.000336 0.002650
510 Si 2 2.001481 1.998609 -0.000090 0.002872
511 Si 2 2.001323 1.998889 -0.000212 0.002434
512 Si 2 1.991331 1.987532 0.021138 0.003799
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.542 2.538 0.004 -0.079
2 Si 2 4.000 2.002 2.001 0.002 -0.003
3 Si 2 4.000 2.002 2.000 0.003 -0.002
4 Si 2 4.000 2.002 2.000 0.002 -0.003
5 Si 2 4.000 2.002 1.999 0.002 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.001
7 Si 2 4.000 2.002 1.999 0.003 -0.001
8 Si 2 4.000 2.001 1.999 0.002 -0.001
9 Si 2 4.000 2.002 2.000 0.002 -0.002
10 Si 2 4.000 2.001 1.999 0.001 -0.000
11 Si 2 4.000 2.001 1.999 0.002 0.000
12 Si 2 4.000 2.001 2.000 0.002 -0.001
13 Si 2 4.000 2.001 1.999 0.002 -0.001
14 Si 2 4.000 2.002 1.999 0.003 -0.000
15 Si 2 4.000 2.001 1.999 0.003 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.001 2.000 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.002 0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.002 1.999 0.003 -0.001
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.001
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.003 2.000 0.003 -0.002
26 Si 2 4.000 1.970 1.968 0.003 0.062
27 Si 2 4.000 2.000 1.998 0.003 0.002
28 Si 2 4.000 2.000 1.998 0.003 0.002
29 Si 2 4.000 2.002 1.999 0.003 -0.001
30 Si 2 4.000 2.003 1.999 0.004 -0.002
31 Si 2 4.000 2.003 2.000 0.003 -0.002
32 Si 2 4.000 2.000 1.998 0.002 0.002
33 Si 2 4.000 2.002 2.000 0.002 -0.002
34 Si 2 4.000 2.001 2.000 0.001 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.000
36 Si 2 4.000 2.001 1.999 0.001 -0.000
37 Si 2 4.000 2.001 2.000 0.001 -0.000
38 Si 2 4.000 2.001 1.999 0.003 -0.000
39 Si 2 4.000 2.001 1.999 0.002 -0.001
40 Si 2 4.000 2.001 1.999 0.001 0.000
41 Si 2 4.000 2.000 1.998 0.002 0.002
42 Si 2 4.000 2.001 2.000 0.001 -0.001
43 Si 2 4.000 2.001 1.999 0.002 -0.000
44 Si 2 4.000 2.001 2.000 0.001 -0.000
45 Si 2 4.000 2.001 1.999 0.002 0.000
46 Si 2 4.000 2.001 1.999 0.003 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.000 1.999 0.001 0.000
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.002 0.000
51 Si 2 4.000 2.001 1.999 0.002 0.000
52 Si 2 4.000 2.001 1.999 0.002 0.000
53 Si 2 4.000 2.001 1.999 0.003 0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.000
55 Si 2 4.000 2.001 1.999 0.002 -0.001
56 Si 2 4.000 2.000 1.999 0.001 0.000
57 Si 2 4.000 2.001 1.998 0.003 0.001
58 Si 2 4.000 2.002 2.000 0.002 -0.001
59 Si 2 4.000 2.001 1.999 0.002 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.001
62 Si 2 4.000 2.003 1.999 0.004 -0.002
63 Si 2 4.000 2.002 1.999 0.002 -0.001
64 Si 2 4.000 2.001 1.999 0.002 -0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.001
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 2.000 0.001 -0.001
69 Si 2 4.000 2.001 2.000 0.001 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.000 1.999 0.001 0.000
73 Si 2 4.000 2.001 1.999 0.001 -0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.000
75 Si 2 4.000 2.001 1.999 0.001 -0.000
76 Si 2 4.000 2.000 1.999 0.001 0.000
77 Si 2 4.000 2.001 1.999 0.002 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.000
81 Si 2 4.000 2.001 1.999 0.001 0.000
82 Si 2 4.000 2.001 2.000 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.001 -0.000
84 Si 2 4.000 2.001 1.999 0.001 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.001 0.000
89 Si 2 4.000 2.002 1.999 0.002 -0.001
90 Si 2 4.000 2.001 2.000 0.002 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.001 1.999 0.003 -0.000
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.001 1.999 0.002 -0.000
97 Si 2 4.000 2.002 2.000 0.002 -0.002
98 Si 2 4.000 2.000 1.999 0.001 0.002
99 Si 2 4.000 2.001 1.997 0.003 0.002
100 Si 2 4.000 1.971 1.967 0.004 0.062
101 Si 2 4.000 2.001 2.000 0.002 -0.001
102 Si 2 4.000 2.002 2.000 0.003 -0.002
103 Si 2 4.000 2.003 1.999 0.004 -0.002
104 Si 2 4.000 2.000 1.998 0.002 0.002
105 Si 2 4.000 2.000 1.999 0.001 0.001
106 Si 2 4.000 2.001 2.000 0.001 -0.001
107 Si 2 4.000 2.001 1.999 0.002 0.000
108 Si 2 4.000 2.001 2.000 0.001 -0.001
109 Si 2 4.000 2.001 1.999 0.001 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.001
111 Si 2 4.000 2.002 2.000 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.001 0.000
113 Si 2 4.000 2.001 1.999 0.002 -0.000
114 Si 2 4.000 2.001 2.000 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.001 0.000
116 Si 2 4.000 2.001 1.999 0.001 -0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.001 1.998 0.003 0.001
122 Si 2 4.000 2.003 2.001 0.002 -0.003
123 Si 2 4.000 2.002 1.999 0.003 -0.001
124 Si 2 4.000 2.003 2.000 0.003 -0.003
125 Si 2 4.000 2.002 1.999 0.003 -0.001
126 Si 2 4.000 2.002 1.998 0.004 -0.001
127 Si 2 4.000 2.002 1.999 0.003 -0.000
128 Si 2 4.000 2.003 2.000 0.003 -0.002
129 Si 2 4.000 2.003 2.000 0.003 -0.003
130 Si 2 4.000 2.001 1.999 0.002 -0.000
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.001
134 Si 2 4.000 2.002 1.999 0.003 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.001 1.999 0.002 0.001
138 Si 2 4.000 2.001 1.999 0.002 -0.000
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.002 -0.000
141 Si 2 4.000 2.001 2.000 0.002 -0.001
142 Si 2 4.000 2.001 1.998 0.003 0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.001 -0.000
145 Si 2 4.000 2.001 2.000 0.002 -0.001
146 Si 2 4.000 2.001 1.999 0.002 0.000
147 Si 2 4.000 2.001 1.999 0.002 0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.002 -0.001
150 Si 2 4.000 2.002 1.998 0.003 0.000
151 Si 2 4.000 2.001 1.999 0.003 -0.000
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.001 1.998 0.003 0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.003 -0.000
156 Si 2 4.000 2.001 1.999 0.003 0.000
157 Si 2 4.000 2.003 2.000 0.003 -0.002
158 Si 2 4.000 2.002 1.998 0.004 -0.000
159 Si 2 4.000 2.002 1.999 0.004 -0.001
160 Si 2 4.000 2.001 1.999 0.002 -0.001
161 Si 2 4.000 2.001 1.998 0.002 0.001
162 Si 2 4.000 2.001 2.000 0.002 -0.001
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.001
166 Si 2 4.000 2.001 1.999 0.002 0.000
167 Si 2 4.000 2.001 1.999 0.002 0.000
168 Si 2 4.000 2.001 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 1.999 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.002 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.001
174 Si 2 4.000 2.001 1.999 0.002 0.000
175 Si 2 4.000 2.001 1.999 0.001 -0.000
176 Si 2 4.000 2.000 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.001
178 Si 2 4.000 2.001 1.999 0.002 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.001 1.999 0.003 -0.000
183 Si 2 4.000 2.001 1.999 0.002 -0.001
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.001 1.999 0.002 -0.000
187 Si 2 4.000 2.001 1.999 0.003 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.000
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.001
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.998 0.002 0.001
197 Si 2 4.000 2.001 1.999 0.002 -0.001
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.001 1.999 0.002 0.000
200 Si 2 4.000 2.001 1.999 0.002 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.000
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.001 -0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.001
206 Si 2 4.000 2.001 1.999 0.002 -0.000
207 Si 2 4.000 2.001 1.999 0.001 -0.000
208 Si 2 4.000 2.001 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 1.999 0.002 -0.001
211 Si 2 4.000 2.001 2.000 0.001 -0.000
212 Si 2 4.000 2.001 1.999 0.002 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.001 1.999 0.002 -0.000
215 Si 2 4.000 2.001 1.999 0.002 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.001 1.999 0.002 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.003 -0.000
221 Si 2 4.000 2.002 1.999 0.003 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.001 1.998 0.003 0.000
226 Si 2 4.000 2.001 1.999 0.002 -0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 -0.001
229 Si 2 4.000 2.002 2.000 0.002 -0.002
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.000
232 Si 2 4.000 2.001 1.999 0.001 -0.000
233 Si 2 4.000 2.001 2.000 0.002 -0.001
234 Si 2 4.000 2.001 1.999 0.002 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.001 1.999 0.001 0.000
237 Si 2 4.000 2.001 2.000 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.002 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.001 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.001
242 Si 2 4.000 2.001 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 -0.000
245 Si 2 4.000 2.001 1.999 0.002 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.001 1.999 0.003 0.000
248 Si 2 4.000 2.001 1.999 0.002 -0.000
249 Si 2 4.000 2.002 1.999 0.003 -0.001
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.003 -0.000
252 Si 2 4.000 2.001 1.999 0.003 -0.000
253 Si 2 4.000 2.002 1.999 0.004 -0.001
254 Si 2 4.000 2.002 1.998 0.004 -0.001
255 Si 2 4.000 2.002 1.998 0.004 -0.000
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.001 -0.000
259 Si 2 4.000 2.001 2.000 0.001 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 1.999 0.002 -0.001
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.001 -0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.001
266 Si 2 4.000 2.001 1.999 0.001 0.000
267 Si 2 4.000 2.000 1.999 0.001 0.001
268 Si 2 4.000 2.001 1.999 0.002 -0.000
269 Si 2 4.000 2.001 1.999 0.002 -0.001
270 Si 2 4.000 2.001 1.999 0.002 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.001 1.999 0.001 -0.000
273 Si 2 4.000 2.001 1.999 0.002 -0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.000
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.002 1.999 0.002 -0.001
278 Si 2 4.000 2.001 1.999 0.003 0.000
279 Si 2 4.000 2.001 1.999 0.002 -0.000
280 Si 2 4.000 2.001 1.999 0.002 -0.001
281 Si 2 4.000 2.002 1.999 0.003 -0.001
282 Si 2 4.000 2.001 1.999 0.002 -0.000
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.002 1.999 0.003 -0.000
285 Si 2 4.000 2.002 1.999 0.003 -0.001
286 Si 2 4.000 2.002 1.999 0.003 -0.000
287 Si 2 4.000 2.002 1.999 0.003 -0.001
288 Si 2 4.000 2.002 1.999 0.002 -0.001
289 Si 2 4.000 2.001 1.999 0.002 -0.000
290 Si 2 4.000 2.001 1.999 0.001 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.002 -0.000
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 2.000 0.001 -0.000
297 Si 2 4.000 2.001 1.999 0.001 -0.000
298 Si 2 4.000 2.001 1.999 0.001 -0.000
299 Si 2 4.000 2.001 2.000 0.001 -0.000
300 Si 2 4.000 2.001 1.999 0.001 0.000
301 Si 2 4.000 2.001 1.999 0.002 -0.000
302 Si 2 4.000 2.001 1.999 0.001 0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.001 1.999 0.001 -0.000
305 Si 2 4.000 2.001 2.000 0.002 -0.001
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.001 1.999 0.002 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.001
310 Si 2 4.000 2.001 1.999 0.003 -0.000
311 Si 2 4.000 2.001 2.000 0.001 -0.001
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.002 1.999 0.002 -0.001
314 Si 2 4.000 2.002 1.999 0.003 -0.001
315 Si 2 4.000 2.001 1.999 0.002 -0.001
316 Si 2 4.000 2.001 1.999 0.003 0.000
317 Si 2 4.000 2.002 1.999 0.003 -0.001
318 Si 2 4.000 2.001 1.999 0.003 -0.000
319 Si 2 4.000 2.002 1.999 0.003 -0.001
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 1.999 0.001 -0.000
323 Si 2 4.000 2.001 2.000 0.001 -0.001
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.002 0.000
328 Si 2 4.000 2.001 2.000 0.001 -0.000
329 Si 2 4.000 2.001 2.000 0.001 -0.000
330 Si 2 4.000 2.001 1.999 0.001 -0.000
331 Si 2 4.000 2.001 2.000 0.001 -0.000
332 Si 2 4.000 2.001 1.999 0.001 -0.000
333 Si 2 4.000 2.001 1.999 0.002 -0.000
334 Si 2 4.000 2.001 1.999 0.002 0.000
335 Si 2 4.000 2.000 1.999 0.001 0.000
336 Si 2 4.000 2.001 1.999 0.001 0.000
337 Si 2 4.000 2.001 2.000 0.001 -0.001
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.001 2.000 0.001 -0.000
340 Si 2 4.000 2.001 1.999 0.002 0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 1.999 0.002 -0.000
344 Si 2 4.000 2.001 1.999 0.002 0.000
345 Si 2 4.000 2.002 1.999 0.002 -0.001
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.001 1.999 0.002 -0.000
348 Si 2 4.000 2.001 1.998 0.003 0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.000
350 Si 2 4.000 2.001 1.999 0.003 -0.000
351 Si 2 4.000 2.002 1.999 0.003 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.001
354 Si 2 4.000 2.001 1.999 0.001 0.000
355 Si 2 4.000 2.001 1.999 0.001 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 1.999 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 2.000 0.001 -0.001
361 Si 2 4.000 2.001 2.000 0.001 -0.001
362 Si 2 4.000 2.001 1.999 0.002 0.000
363 Si 2 4.000 2.001 2.000 0.001 -0.000
364 Si 2 4.000 2.001 2.000 0.001 -0.000
365 Si 2 4.000 2.001 1.999 0.001 -0.000
366 Si 2 4.000 2.001 1.999 0.001 -0.000
367 Si 2 4.000 2.000 1.999 0.001 0.000
368 Si 2 4.000 2.001 2.000 0.001 -0.000
369 Si 2 4.000 2.001 2.000 0.002 -0.001
370 Si 2 4.000 2.001 1.999 0.002 0.000
371 Si 2 4.000 2.001 1.999 0.001 -0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.001
375 Si 2 4.000 2.001 1.999 0.002 -0.000
376 Si 2 4.000 2.001 1.999 0.001 0.000
377 Si 2 4.000 2.002 1.999 0.002 -0.001
378 Si 2 4.000 2.001 1.999 0.002 -0.000
379 Si 2 4.000 2.001 1.999 0.002 -0.000
380 Si 2 4.000 2.001 1.999 0.003 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.001
382 Si 2 4.000 2.002 1.999 0.003 -0.001
383 Si 2 4.000 2.002 1.999 0.003 -0.001
384 Si 2 4.000 2.001 2.000 0.002 -0.001
385 Si 2 4.000 2.002 2.000 0.002 -0.002
386 Si 2 4.000 1.999 1.998 0.001 0.002
387 Si 2 4.000 1.971 1.967 0.004 0.062
388 Si 2 4.000 2.001 1.998 0.003 0.002
389 Si 2 4.000 2.002 2.000 0.001 -0.002
390 Si 2 4.000 2.001 2.000 0.002 -0.001
391 Si 2 4.000 2.002 1.999 0.003 -0.002
392 Si 2 4.000 2.000 1.998 0.002 0.002
393 Si 2 4.000 2.000 1.999 0.001 0.001
394 Si 2 4.000 2.001 1.999 0.001 0.000
395 Si 2 4.000 2.001 1.999 0.001 -0.000
396 Si 2 4.000 2.001 1.999 0.001 -0.000
397 Si 2 4.000 2.001 1.999 0.002 -0.000
398 Si 2 4.000 2.001 1.999 0.002 -0.001
399 Si 2 4.000 2.002 2.000 0.001 -0.002
400 Si 2 4.000 2.001 1.999 0.002 -0.000
401 Si 2 4.000 2.001 2.000 0.001 -0.001
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.001 1.999 0.001 0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.003 -0.000
406 Si 2 4.000 2.002 1.999 0.003 -0.001
407 Si 2 4.000 2.001 2.000 0.001 -0.001
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.001 1.998 0.003 0.001
410 Si 2 4.000 2.003 2.000 0.002 -0.003
411 Si 2 4.000 2.002 2.000 0.002 -0.002
412 Si 2 4.000 2.002 1.999 0.002 -0.001
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.003 -0.002
415 Si 2 4.000 2.002 1.999 0.002 -0.001
416 Si 2 4.000 2.003 2.000 0.003 -0.003
417 Si 2 4.000 2.001 1.998 0.003 0.001
418 Si 2 4.000 2.001 1.999 0.001 0.000
419 Si 2 4.000 2.001 1.999 0.002 -0.000
420 Si 2 4.000 2.001 1.999 0.002 0.000
421 Si 2 4.000 2.001 1.999 0.001 -0.000
422 Si 2 4.000 2.002 2.000 0.002 -0.001
423 Si 2 4.000 2.001 2.000 0.002 -0.001
424 Si 2 4.000 2.001 1.999 0.002 0.000
425 Si 2 4.000 2.001 2.000 0.001 -0.000
426 Si 2 4.000 2.000 1.999 0.001 0.000
427 Si 2 4.000 2.001 1.999 0.002 0.001
428 Si 2 4.000 2.000 1.999 0.001 0.000
429 Si 2 4.000 2.001 1.999 0.002 -0.000
430 Si 2 4.000 2.001 1.999 0.002 -0.000
431 Si 2 4.000 2.001 2.000 0.001 -0.001
432 Si 2 4.000 2.001 1.999 0.002 0.001
433 Si 2 4.000 2.001 2.000 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.002 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.000
436 Si 2 4.000 2.001 1.999 0.002 0.000
437 Si 2 4.000 2.001 1.999 0.003 -0.000
438 Si 2 4.000 2.001 1.999 0.003 -0.000
439 Si 2 4.000 2.001 2.000 0.001 -0.001
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.002 1.999 0.003 -0.001
442 Si 2 4.000 2.001 1.999 0.002 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.002 0.000
445 Si 2 4.000 2.001 1.999 0.003 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.000
447 Si 2 4.000 2.002 1.999 0.002 -0.001
448 Si 2 4.000 2.001 1.999 0.002 0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.000 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.001 -0.000
453 Si 2 4.000 2.001 1.999 0.001 0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 2.000 0.001 -0.001
456 Si 2 4.000 2.001 1.999 0.001 0.000
457 Si 2 4.000 2.001 1.999 0.001 0.000
458 Si 2 4.000 2.001 2.000 0.001 -0.000
459 Si 2 4.000 2.001 1.999 0.001 -0.000
460 Si 2 4.000 2.001 2.000 0.001 -0.000
461 Si 2 4.000 2.001 1.999 0.002 0.000
462 Si 2 4.000 2.001 1.999 0.002 -0.000
463 Si 2 4.000 2.001 2.000 0.001 -0.000
464 Si 2 4.000 2.001 1.999 0.001 0.000
465 Si 2 4.000 2.001 1.999 0.001 -0.000
466 Si 2 4.000 2.001 1.999 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.002 0.000
468 Si 2 4.000 2.001 1.999 0.001 0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 2.000 0.001 -0.001
472 Si 2 4.000 2.000 1.999 0.002 0.001
473 Si 2 4.000 2.001 1.999 0.003 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.003 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.001
479 Si 2 4.000 2.001 1.999 0.002 -0.001
480 Si 2 4.000 2.001 1.999 0.002 -0.001
481 Si 2 4.000 2.000 1.999 0.001 0.001
482 Si 2 4.000 2.001 2.000 0.001 -0.001
483 Si 2 4.000 2.002 2.000 0.002 -0.002
484 Si 2 4.000 2.002 2.001 0.002 -0.003
485 Si 2 4.000 2.000 1.999 0.001 0.000
486 Si 2 4.000 2.001 2.000 0.001 -0.000
487 Si 2 4.000 2.001 2.000 0.001 -0.001
488 Si 2 4.000 2.002 2.001 0.002 -0.003
489 Si 2 4.000 2.001 2.000 0.001 -0.000
490 Si 2 4.000 2.000 1.999 0.001 0.000
491 Si 2 4.000 2.001 2.000 0.001 -0.000
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.001 1.999 0.001 0.000
494 Si 2 4.000 2.001 1.999 0.001 -0.000
495 Si 2 4.000 2.001 2.000 0.001 -0.000
496 Si 2 4.000 2.001 1.999 0.001 0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.001 1.999 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 -0.000
500 Si 2 4.000 2.001 1.999 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.001 2.000 0.001 -0.001
504 Si 2 4.000 2.001 1.999 0.002 -0.000
505 Si 2 4.000 2.002 1.999 0.002 -0.001
506 Si 2 4.000 2.000 1.998 0.002 0.002
507 Si 2 4.000 2.000 1.998 0.002 0.002
508 Si 2 4.000 2.000 1.998 0.002 0.002
509 Si 2 4.000 2.002 2.000 0.002 -0.002
510 Si 2 4.000 2.002 2.000 0.002 -0.002
511 Si 2 4.000 2.002 2.000 0.002 -0.002
512 Si 2 4.000 1.971 1.967 0.003 0.062
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 27.55862384 Y= -6.17552030 Z= -34.21596679 Total= 44.36605890
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27377269 -0.24642890 -0.23753187 -0.23751865
-0.23742480 -0.23701240 -0.23699254 -0.23501275
-0.22820039 -0.22817500 -0.22813341 -0.22755757
-0.22753575 -0.22743898 -0.22725617 -0.22721032
-0.22719783 -0.22717442 -0.22714157 -0.22348046
-0.21821230 -0.21819371 -0.21818449 -0.21802546
-0.21802037 -0.21801460 -0.21784003 -0.21490400
-0.20803583 -0.20801970 -0.20800874 -0.20778802
-0.20778662 -0.20587780 -0.20009491 -0.20008226
-0.20006086 -0.19893896 -0.19892184 -0.19888032
-0.19886371 -0.19885919 -0.19884710 -0.19878251
-0.19876205 -0.19838847 -0.19837505 -0.19837016
-0.19833036 -0.19831679 -0.19830508 -0.19830151
-0.19829227 -0.19821059 -0.19818860 -0.19817759
-0.19807988 -0.19439955 -0.19124802 -0.19122927
-0.19118290 -0.19072188 -0.19070282 -0.19067887
-0.19044305 -0.19014781 -0.19012550 -0.19012071
-0.19011292 -0.19010463 -0.19007542 -0.19005812
-0.19004913 -0.19000357 -0.18999666 -0.18998678
-0.18998222 -0.18995582 -0.18994950 -0.18992878
-0.18991747 -0.18170391 -0.17321711 -0.17320170
-0.17319027 -0.17254085 -0.17252144 -0.17251709
-0.17250843 -0.17249523 -0.17249063 -0.17245256
-0.17243785 -0.17068810 -0.16916258 -0.16913524
-0.16909955 -0.16775152 -0.16774281 -0.16771675
-0.16759937 -0.16759515 -0.16758226 -0.16757884
-0.16756229 -0.16754583 -0.16749553 -0.16745023
-0.16744804 -0.16727652 -0.16726352 -0.16725375
-0.16725168 -0.16723941 -0.16722180 -0.16720189
-0.16719418 -0.16303858 -0.16172426 -0.16170781
-0.16169768 -0.16111945 -0.16001436 -0.15999903
-0.15997734 -0.15979590 -0.15978999 -0.15728038
-0.15386619 -0.15384032 -0.15382913 -0.15294781
-0.15293472 -0.15254271 -0.15249767 -0.15248658
-0.15239961 -0.15238409 -0.15232600 -0.15226531
-0.15221779 -0.15220836 -0.15219655 -0.15219093
-0.15215591 -0.15192090 -0.15191107 -0.15189932
-0.15188786 -0.15188493 -0.15182732 -0.14953090
-0.14841466 -0.14839070 -0.14836494 -0.14784779
-0.14782351 -0.14780605 -0.14770687 -0.14770490
-0.14769704 -0.14766774 -0.14766284 -0.14764091
-0.14763543 -0.14762089 -0.14759095 -0.14758574
-0.14754383 -0.14753343 -0.14751252 -0.14748231
-0.14747350 -0.14746433 -0.14743226 -0.14392882
-0.14290765 -0.14288748 -0.14286405 -0.14237095
-0.14232254 -0.14229631 -0.14221720 -0.14220255
-0.14217950 -0.14212183 -0.14209725 -0.14188165
-0.14186697 -0.14184532 -0.14183427 -0.14182525
-0.14180115 -0.14179672 -0.14178152 -0.14177809
-0.14175983 -0.14174976 -0.14167048 -0.13525915
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0.14606397 0.14620995 0.14623678 0.14625861
0.14629051 0.14841186 0.14843551 0.14846019
0.14847362 0.14850051 0.14850431 0.14853594
0.14854848 0.16091642 0.16093036 0.16096803
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0.16260908 0.16262720 0.16279383 0.16280842
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0.18138390 0.18159158 0.18160851 0.18165377
0.18173634 0.19180910 0.19208920 0.19269648
0.21940364
Fermi Energy [eV] : 5.970277
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
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-0.00401841 -0.00398857 -0.00396628 -0.00289767
-0.00287342 -0.00282277 -0.00264733 -0.00209284
-0.00206903 -0.00206373 -0.00204651 -0.00203605
-0.00203546 -0.00202060 -0.00201119 -0.00199410
-0.00198705 -0.00197498 -0.00196994 -0.00196425
-0.00194772 -0.00193543 -0.00191763 0.02561403
0.02564572 0.02567653 0.02994389 0.03329680
0.03332268 0.03335738 0.03364832 0.03365192
0.03381207 0.03382056 0.03384902 0.03386824
0.03391436 0.03393820 0.03394694 0.03395857
0.03425103 0.03426606 0.03428378 0.03429436
0.03430375 0.03431529 0.03433331 0.03434886
0.03437955 0.03439471 0.03440215 0.03444249
0.03445808 0.03446303 0.03446857 0.03447952
0.03449953 0.03452754 0.03454548 0.03627526
0.03628694 0.03629875 0.03678042 0.03681941
0.03714856 0.03716480 0.03717471 0.03718645
0.03720191 0.03721222 0.03724770 0.03724887
0.03732878 0.03735520 0.03736773 0.03737620
0.03739433 0.03739728 0.03757153 0.03758154
0.03762401 0.03763909 0.03764399 0.04613058
0.04614783 0.04615467 0.04700318 0.04752087
0.04753759 0.04755958 0.04766177 0.04896634
0.04898447 0.04900353 0.05076175 0.05077561
0.05086955 0.05091277 0.05093666 0.05096417
0.05097584 0.05099384 0.05101287 0.05330433
0.05333351 0.05334966 0.05441850 0.05449315
0.05450603 0.05452782 0.05453370 0.05454003
0.05465282 0.05467805 0.05469663 0.05790884
0.05791841 0.05794901 0.06033732 0.06168056
0.06168531 0.06191431 0.06191989 0.06194047
0.06224456 0.06226677 0.06229851 0.06233309
0.06234253 0.06237022 0.06237538 0.06237679
0.06241703 0.06242899 0.06245738 0.06246813
0.06257352 0.06260504 0.06262472 0.06265516
0.06266344 0.06267211 0.06269943 0.06270343
0.06274004 0.06423645 0.06427126 0.06433736
0.06514459 0.06536408 0.06539707 0.06541625
0.06544044 0.06544860 0.06546214 0.06547065
0.06549270 0.06569900 0.06571589 0.06572865
0.06574586 0.06575343 0.06576573 0.06577405
0.06577546 0.06578283 0.06578691 0.06579634
0.06584115 0.06611823 0.06614068 0.06615198
0.06627259 0.06628790 0.06631443 0.06676868
0.06680284 0.06681093 0.06682522 0.06687514
0.06693915 0.06704916 0.06707316 0.06709509
0.06710455 0.06712365 0.06714839 0.06728518
0.06729757 0.06732831 0.06735435 0.06736822
0.06738316 0.06880901 0.06883055 0.06884433
0.06896531 0.06898009 0.06899673 0.06901859
0.06904223 0.06905185 0.06906494 0.06907136
0.06907903 0.06908566 0.06908903 0.06910809
0.06911349 0.06911567 0.06912158 0.06920050
0.06921427 0.06921595 0.06923108 0.06923971
0.06924749 0.08334061 0.08336018 0.08336728
0.08752276 0.08754659 0.08756758 0.08834263
0.08837907 0.08838902 0.09061160 0.09062856
0.09063351 0.09064352 0.09065319 0.09066849
0.09067077 0.09068034 0.09085281 0.09100714
0.09102034 0.09102155 0.09107094 0.09109568
0.09110389 0.09118224 0.09120786 0.09121646
0.09122628 0.09123467 0.09130380 0.09131776
0.09186141 0.09187202 0.09189188 0.09213656
0.09213870 0.09216088 0.09250498 0.09257404
0.09258505 0.09268563 0.09271426 0.09271882
0.09287427 0.09288539 0.09290261 0.09291587
0.09293003 0.09294017 0.09303479 0.09305125
0.09305579 0.09310952 0.09312378 0.09312822
0.09313433 0.09314452 0.09315201 0.09330427
0.09331516 0.09336071 0.09337090 0.09338422
0.09342137 0.09342930 0.09345125 0.09553951
0.09554178 0.09556614 0.09653419 0.09655077
0.09656652 0.09682793 0.09683538 0.09684828
0.09686142 0.09688010 0.09689211 0.09703079
0.09703714 0.09705358 0.09705766 0.09706770
0.09707771 0.09708842 0.09709773 0.09715606
0.09749672 0.09750238 0.09751891 0.09754240
0.09755611 0.09756080 0.09769988 0.09771252
0.09775167 0.09777727 0.09779211 0.09780459
0.09781065 0.09782694 0.09784994 0.10066184
0.10067580 0.10069350 0.10111663 0.10142779
0.10143138 0.10148122 0.10149426 0.10151801
0.10164420 0.10165555 0.10166492 0.10195131
0.10196861 0.10197962 0.10198716 0.10199985
0.10200299 0.10201000 0.10202774 0.10217327
0.10220469 0.10221684 0.10224065 0.10316228
0.10317476 0.10318479 0.10331296 0.10333146
0.10333638 0.10338200 0.10338835 0.10341195
0.10341383 0.10342908 0.10343317 0.10934807
0.10940434 0.10942566 0.11088431 0.11090574
0.11092050 0.11108300 0.11113186 0.11124317
0.11127575 0.11131743 0.11133650 0.11140569
0.11140873 0.11141856 0.11143903 0.11144778
0.11145449 0.11146228 0.11148902 0.11150278
0.11152838 0.11153749 0.11156897 0.11293863
0.11297727 0.11302073 0.11309640 0.11311680
0.11318905 0.11323144 0.11323761 0.11324416
0.11324917 0.11326682 0.11327657 0.11328929
0.11329727 0.11330024 0.11331582 0.11332772
0.11333128 0.11333905 0.11335501 0.11335858
0.11338204 0.11339526 0.11340408 0.12114142
0.12114773 0.12115907 0.12270754 0.12271946
0.12273098 0.12285142 0.12286453 0.12287903
0.12293875 0.12294917 0.12297616 0.12393349
0.12394857 0.12396861 0.12397497 0.12448762
0.12449425 0.12471935 0.12472782 0.12473466
0.12477715 0.12478670 0.12479544 0.12484708
0.12485155 0.12485916 0.12486127 0.12487600
0.12495870 0.12498212 0.12498585 0.12499450
0.12502412 0.12503137 0.12503359 0.13086725
0.13087086 0.13087949 0.13220205 0.13221443
0.13223085 0.13242279 0.13263772 0.13264778
0.13265010 0.13267628 0.13268858 0.13343001
0.13343645 0.13345895 0.13375655 0.13377860
0.13380559 0.13390886 0.13392223 0.13394681
0.13396087 0.13397200 0.13402818 0.13405133
0.13406016 0.13408300 0.13409546 0.13426319
0.13427496 0.13429204 0.13429470 0.13433593
0.13435580 0.13436619 0.13439583 0.13827391
0.13829323 0.13831147 0.13918247 0.13919596
0.13953791 0.13955388 0.13957155 0.13971432
0.13988688 0.13989845 0.13990158 0.13991688
0.13992640 0.13993592 0.13993681 0.13994526
0.13995152 0.13996903 0.14011083 0.14011883
0.14013354 0.14013626 0.14014283 0.14197179
0.14228953 0.14229921 0.14230055 0.14277805
0.14279558 0.14305005 0.14306290 0.14309706
0.14337683 0.14339712 0.14340623 0.14342215
0.14344737 0.14350544 0.14351044 0.14354065
0.14358500 0.14514598 0.14521853 0.14522288
0.14541403 0.14543484 0.14545837 0.14547807
0.14550180 0.14592586 0.14595622 0.14597093
0.14599642 0.14600803 0.14601478 0.14603269
0.14604978 0.14605369 0.14607934 0.14610422
0.14612389 0.14627974 0.14629029 0.14630305
0.14633318 0.14845440 0.14849161 0.14850360
0.14853592 0.14855346 0.14856162 0.14858091
0.14860031 0.16096678 0.16098940 0.16102391
0.16225137 0.16226899 0.16233450 0.16262873
0.16266521 0.16268349 0.16285345 0.16287472
0.16288581 0.16402034 0.16402779 0.16405205
0.16428222 0.16431152 0.16432072 0.16433588
0.16433924 0.16437737 0.16439999 0.16441784
0.16442189 0.16445038 0.16445514 0.16447662
0.16449649 0.18044758 0.18048249 0.18051179
0.18118767 0.18128100 0.18136317 0.18141402
0.18152227 0.18164670 0.18167143 0.18171550
0.18204284 0.19186830 0.19229112 0.19412905
Fermi Energy [eV] : 5.282520
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21478695 0.21582402 0.21604410 0.21608467
0.21614284 0.21661667 0.21967252 0.21999434
0.22018529 0.22020996 0.22028781 0.23263270
0.23479165 0.23485032 0.23485517 0.23541982
0.23544027 0.23645058 0.23767558 0.23769531
0.23771018 0.23792752 0.23793773 0.23820334
0.23821471 0.23823152 0.23825803 0.23826122
0.23827194 0.24386084 0.24819056 0.24820696
0.24822777 0.24933323 0.24934100 0.24935509
0.24950516 0.24953756 0.24981717 0.25008207
0.25011851 0.25012920 0.25015248 0.25016133
0.25016788 0.25021604 0.25022347 0.25023100
0.25023434 0.25024283 0.25025615 0.25026264
0.25027105 0.25027641 0.25029226 0.25029286
0.25029686 0.25263199 0.25273277 0.25275383
0.25275799 0.25279079 0.25280436 0.25964942
0.26222007 0.26226626 0.26227224 0.26485108
0.26488774 0.26529978 0.26531491 0.26533290
0.26571290 0.26574283 0.26575840 0.26603322
0.26604883 0.26606498 0.26608377 0.26610041
0.26613511 0.26635262 0.26637784 0.26638653
0.26638723 0.26639639 0.26641165 0.26642153
0.26678405 0.26679630 0.26680487 0.26729905
0.26752223 0.26753308 0.26753984 0.26755935
0.26757266 0.26766319 0.26771265 0.26772547
0.26776860 0.26779069 0.26780758 0.26781904
0.26781983 0.26784689 0.26786798 0.26787249
0.26788552 0.26793667 0.26795646 0.26798379
0.26801387 0.26802239 0.26802446 0.26804126
0.26804574 0.26806583 0.26808053 0.26810499
0.26812258 0.26814243 0.26815841 0.26817181
0.26821958 0.27333038 0.27508070 0.27508583
0.27513512 0.27650541 0.27652092 0.27653328
0.27670035 0.27674027 0.27674291 0.27689774
0.27690567 0.27690806 0.27692408 0.27692814
0.27693472 0.27693609 0.27695524 0.27695954
0.27696584 0.27697662 0.27705290 0.27706880
0.27708178 0.27871313 0.27924486 0.27926170
0.27930162 0.27993524 0.27993734 0.27996130
0.28007920 0.28012016 0.28012640 0.28013586
0.28014911 0.28015417 0.28018646 0.28022996
0.28036246 0.28038213 0.28038980 0.28039998
0.28041493 0.28044111 0.28047646 0.28048761
0.28049478 0.28279621 0.28280576 0.28281626
0.28341941 0.28367530 0.28369019 0.28402284
0.28403678 0.28407404 0.28410044 0.28413767
0.28414059 0.28418337 0.28419974 0.28421783
0.28423837 0.28424534 0.28425291 0.28426985
0.28427444 0.28428398 0.28429298 0.28429799
0.28430753 0.28431709 0.28432779 0.28434313
0.28435115 0.28437204 0.28438535 0.28450324
0.28451670 0.28452620 0.28453401 0.28455498
0.28455665 0.28771631 0.28773544 0.28775290
0.29338506 0.29412054 0.29413038 0.29413493
0.29452320 0.29452523 0.29500140 0.29500974
0.29504990 0.29528731 0.29532841 0.29533943
0.29537649 0.29538740 0.29540868 0.29543244
0.29545440 0.29546981 0.29569621 0.29570693
0.29572425 0.29572904 0.29573564 0.29574569
0.29905631 0.29907278 0.29908071 0.29913923
0.30015135 0.30016655 0.30027402 0.30027746
0.30030101 0.30033699 0.30035509 0.30037579
0.30040295 0.30041160 0.30042132 0.30059750
0.30060669 0.30060965 0.30066840 0.30069651
0.30070857 0.30072287 0.30073423 0.30073652
0.30341677 0.30355059 0.30357631 0.30358764
0.30530417 0.30532037 0.30534138 0.30544615
0.30546866 0.30547727 0.30560296 0.30560882
0.30650263 0.30658882 0.30659916 0.30660690
0.30703594 0.30704625 0.30706668 0.30723887
0.30724483 0.30724681 0.30726548 0.30726966
0.30732190 0.30733221 0.30735205 0.30735297
0.30735828 0.30738234 0.30739230 0.30740195
0.30740684 0.30741803 0.30742373 0.30748772
0.30822244 0.30822611 0.30824616 0.30870639
0.30870904 0.30886932 0.30891304 0.30892732
0.30915671 0.30918923 0.30919855 0.30929422
0.31057728 0.31058906 0.31059956 0.31091706
0.31092483 0.31109530 0.31110420 0.31111575
0.31115553 0.31115862 0.31117860 0.31118526
0.31120436 0.31120674 0.31121990 0.31132489
0.31133510 0.31133862 0.31140516 0.31141569
0.31151778 0.31152995 0.31153601 0.31154159
0.31622885 0.31625030 0.31628754 0.31667594
0.31702323 0.31703973 0.31705893 0.31740238
0.31754413 0.31755803 0.31762920 0.31764441
0.31765195 0.31766139 0.31766763 0.31767559
0.31768849 0.31769873 0.31789514 0.31791401
0.31791868 0.31798373 0.31799355 0.31800495
0.31802053 0.31803437 0.31883233 0.32217693
0.32219306 0.32219871 0.32325225 0.32327018
0.32338125 0.32338940 0.32340338 0.32344779
0.32345220 0.32348067 0.32349644 0.32351136
0.32351576 0.32352245 0.32353782 0.32607047
0.32662746 0.32664956 0.32665932 0.32785099
0.32785650 0.32786712 0.32798181 0.32798984
0.32799568 0.32801284 0.32801888 0.32802118
0.32802886 0.32803654 0.32814901 0.32815486
0.32817342 0.32817670 0.32818354 0.32818583
0.32819038 0.32819563 0.32830009 0.32919533
0.32919779 0.32920899 0.32950039 0.32951342
0.32952052 0.32952060 0.32953523 0.32958607
0.32959669 0.32959922 0.32960501 0.32965545
0.32966614 0.32967052 0.32968602 0.32969032
0.32974436 0.32974846 0.32976033 0.32976398
0.32977148 0.32977774 0.32978249 0.32989097
0.32989579 0.32990431 0.33012212 0.33013602
0.33016420 0.33028032 0.33032076 0.33033315
0.33046804 0.33048948 0.33050724 0.33699455
0.33700472 0.33701832 0.33764635 0.33779018
0.33780225 0.33789727 0.33791086 0.33791663
0.33816541 0.33820293 0.33820930 0.33825673
0.33828612 0.33828959 0.33832717 0.33833601
0.33834098 0.33835180 0.33836512 0.33838323
0.33861773 0.33862731 0.33863386 0.33864730
0.33943940 0.33945022 0.33945947 0.33982591
0.33983205 0.33983460 0.33985285 0.33985452
0.33986714 0.34000192 0.34001143 0.34001414
0.34002278 0.34003633 0.34008945 0.34009221
0.34010575 0.34012666 0.34013233 0.34018764
0.34019365 0.34020279 0.34032287 0.35077241
0.35078025 0.35079056 0.35116329 0.35146012
0.35146607 0.35147493 0.35150905 0.35151640
0.35163613 0.35163960 0.35164445 0.35421509
0.35423384 0.35424316 0.35468376 0.35468613
0.35469412 0.35474071 0.35474300 0.35479646
0.35479926 0.35480656 0.35491127 0.35664585
0.35674461 0.35674727 0.35676936 0.35709271
0.35711140 0.35753662 0.35754008 0.35756321
0.35777627 0.35779658 0.35781630 0.35794542
0.35796210 0.35798244 0.35800910 0.35804734
0.35805356 0.35822991 0.35824146 0.35825420
0.35826462 0.35828009 0.35828905 0.35862952
0.35950199 0.35951154 0.35955336 0.36025640
0.36026503 0.36030121 0.36030790 0.36032040
0.36033782 0.36036781 0.36037977 0.36046223
0.36047490 0.36049374 0.36050140 0.36051752
0.36052086 0.36053349 0.36054260 0.36065466
0.36067594 0.36067789 0.36067906 0.36068411
0.36074103 0.36078208 0.36080165 0.36080547
0.36081204 0.36290679 0.36292221 0.36294323
0.36334296 0.36351409 0.36351617 0.36351962
0.36363088 0.36363450 0.36363809 0.36364431
0.36365170 0.36385432 0.36391416 0.36392156
0.36396520 0.36396600 0.36396859 0.36398059
0.36398115 0.36398998 0.36402068 0.36402725
0.36403407 0.36537921 0.36551970 0.36553067
0.36553513 0.36566542 0.36568476 0.36568812
0.36569782 0.36569886 0.36574515 0.36575841
0.36576729 0.36584973 0.36586213 0.36586368
0.36586860 0.36587309 0.36588090 0.36588592
0.36589913 0.36591443 0.36592565 0.36592841
0.36593379 0.37132835 0.37133822 0.37134492
0.37177100 0.37178027 0.37178331 0.37178685
0.37179329 0.37188034 0.37190178 0.37190775
0.37191322 0.38224827 0.38290941 0.38291654
0.38292058 0.38381498 0.38382217 0.38382373
0.38388451 0.38389435 0.38391126 0.38391678
0.38391783 0.38475423 0.38477792 0.38478627
0.38506995 0.38507649 0.38508602 0.38510267
0.38525406 0.38526251 0.38529910 0.38530754
0.38531209 0.39305802 0.39321402 0.39322185
0.39323156 0.39490752 0.39490909 0.39491612
0.39495189 0.39495709 0.39499400 0.39499699
0.39500715 0.39507207 0.39507723 0.39508154
0.39509954 0.39510598 0.39510965 0.39512184
0.39513469 0.39516837 0.39517281 0.39517956
0.39523909 0.39646343 0.39647422 0.39647823
0.39728149 0.39728463 0.39729235 0.39773327
0.39773868 0.39774808 0.39782998 0.39785693
0.39787369 0.39791620 0.39792570 0.39793430
0.39793686 0.39794672 0.39795253 0.39802982
0.39807732 0.39808717 0.39808822 0.39809383
0.39809836 0.40291720 0.40417279 0.40417977
0.40418409 0.40636978 0.40637518 0.40637628
0.40677301 0.40677681 0.40677982 0.40700961
0.40701235 0.40702266 0.40707939 0.40708839
0.40710866 0.40723730 0.40725201 0.40736315
0.40737821 0.40738065 0.40738561 0.40740102
0.40740444 0.40747512 0.40748342 0.40748937
0.40749478 0.40751054 0.40751916 0.40756758
0.40757978 0.40758428 0.40759411 0.40760198
0.40762563 0.40763116 0.40779797 0.40780456
0.40781567 0.40805340 0.40806780 0.40813194
0.40814282 0.40819092 0.40825617 0.40828080
0.40829177 0.40940297 0.40942116 0.40945011
0.40954887 0.40955258 0.40963271 0.40963940
0.40965312 0.40968601 0.40969279 0.40969756
0.40970162 0.40971651 0.40972227 0.40974459
0.40974958 0.40978420 0.40978731 0.40979722
0.40985748 0.40987345 0.40988432 0.40989064
0.40990927 0.41092747 0.41095488 0.41096023
0.41096581 0.41096756 0.41097483 0.41099197
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1.71906566 1.71907916 1.71908351 1.71912427
1.71918621 1.71920288 1.71921409 1.71922350
1.71924705 1.71925230 1.72015185 1.72015892
1.72017289 1.73278440 1.73279417 1.73280972
1.73299712 1.73301162 1.73324579 1.73326331
1.73326948 1.73329712 1.73331549 1.73332011
1.73334010 1.73335253 1.73335292 1.73336281
1.73337714 1.74913981 1.74915006 1.74916615
1.74936512 1.74987221 1.74988627 1.75036643
1.75038138 1.75039903 1.75057998 1.75059438
1.75061103 1.75066454 1.75068446 1.75068817
1.75072752 1.75084923 1.75086811 1.75089173
1.75099026 1.75099594 1.75153309 1.75153897
1.75155627 1.75161210 1.75161762 1.75162989
1.75163408 1.75164637 1.75165394 1.75166261
1.75167322 1.75167816 1.75168200 1.75170164
1.75170848 1.75171220 1.75173201 1.75173322
1.75174127 1.75175777 1.75176654 1.75176947
1.75178318 1.75179362 1.75268666 1.75269702
1.75273475 1.76582979 1.76584088 1.76585370
1.76585677 1.76586069 1.76613124 1.76613291
1.76614351 1.76643071 1.76643411 1.76644689
1.76645486 1.76648527 1.76649480 1.76650081
1.76656835 1.76658496 1.76659632 1.76677784
1.76678604 1.76679134 1.76755742 1.76756215
1.76756897 1.77499883 1.77500781 1.77502091
1.77502587 1.77503615 1.77537685 1.77539004
1.77539558 1.77556335 1.77556889 1.77557705
1.77561693 1.77562920 1.77563475 1.77565740
1.77567803 1.77568238 1.77568853 1.77571113
1.77573777 1.77574738 1.77692043 1.77692896
1.77694039 1.78699809 1.78700616 1.78706717
1.78707734 1.78709620 1.78738303 1.78740482
1.78741147 1.78745625 1.78747448 1.78748327
1.78752224 1.78753251 1.78779796 1.78781104
1.78782427 1.78783964 1.78785961 1.78787155
1.78787712 1.78788408 1.78815319 1.78816949
1.78818309 1.79203154 1.79286252 1.79287762
1.79289136 1.79321743 1.79323341 1.79323838
1.79324293 1.79327679 1.79333701 1.79335427
1.79337053 1.80545882 1.80548689 1.80572829
1.80573486 1.80574236 1.80596220 1.80599177
1.80600896 1.80601175 1.80610399 1.80611472
1.80612398 1.80617134 1.80617586 1.80619313
1.80619787 1.80620043 1.80624190 1.80625163
1.80625445 1.80626937 1.80686728 1.80686948
1.80687644 1.80959524 1.80962051 1.80965089
1.80966043 1.80966590 1.80971128 1.80973127
1.80973655 1.80974078 1.81004373 1.81004894
1.81006632 1.82525233 1.82526934 1.82528562
1.82596054 1.82597658 1.82599268 1.82599976
1.82600235 1.82603665 1.82607646 1.82610053
1.82612051 1.92802153 1.92803989 1.92804953
1.92835541 1.92836256 1.92837703 1.92838586
1.92838752 1.92841040 1.92898227 1.92899503
1.92900442 1.95730277 1.95730843 1.95733373
1.95805199 1.95809327 1.95810669 1.95819285
1.95820938 1.95821485 1.95873605 1.95875284
1.95876272 1.95881188 1.95882604 1.95884332
1.95902676 1.95903732 1.95907061 3.14800746
3.33957712 3.35859765 3.35861498 3.35870303
3.35917031 3.35919051 3.36819190 3.37310890
3.37315145 3.37324250 3.37429996 3.37438127
3.37446176 3.37462612 3.37576116 3.37579402
3.37586729 3.37587024 3.37590064 3.37593322
3.37596374 3.37598017 3.37599949 3.37605702
3.37608811 3.37610364 3.38094474 3.38247494
3.38250817 3.38257407 3.38682290 3.38684840
3.38693421 3.38733286 3.39127671 3.39137605
3.39145013 3.39149386 3.39220248 3.39226684
3.39231873 3.39236815 3.39242103 3.39247823
3.39249416 3.39252153 3.39275126 3.39276071
3.39277310 3.39281295 3.39282169 3.39282528
3.39285226 3.39288295 3.39371187 3.39406231
3.39410610 3.39415174 3.39451102 3.39452847
3.39478148 3.39480326 3.39483327 3.39485420
3.39497083 3.39501921 3.39504362 3.39513974
3.39517686 3.39523839 3.39526320 3.39530263
3.39538906 3.39542420 3.39546682 3.39549465
3.39550955 3.39554113 3.39555696 3.39557379
3.39560177 3.39571697 3.39576841 3.39578732
3.39582328 3.39585403 3.39587035 3.39587415
3.39587938 3.39590242 3.39591548 3.39593230
3.39595981 3.39597773 3.39599057 3.39599827
3.39601244 3.39602346 3.39605121 3.39609027
3.39610686 3.39612422 3.39613912 3.39615088
3.39615755 3.39617608 3.39619234 3.39620765
3.39900572 3.39902342 3.39902969 3.39908698
3.39972209 3.39973713 3.39973895 3.39977588
3.39978910 3.39979088 3.39980432 3.39981232
3.40119850 3.40166103 3.40171707 3.40184394
3.40469709 3.40677649 3.40679592 3.40684986
3.40690189 3.40702392 3.40707118 3.40714008
3.40754747 3.40757134 3.40768168 3.40770038
3.40771785 3.40775131 3.40777534 3.40808657
3.40810050 3.40820617 3.40827292 3.40828801
3.40834288 3.40837281 3.40838714 3.40839592
3.40840857 3.40843293 3.40845623 3.40849835
3.40853006 3.40856193 3.40866748 3.40955590
3.40960201 3.40966830 3.40969543 3.40970905
3.40983953 3.40987986 3.40988955 3.41008901
3.41016941 3.41021792 3.41022477 3.41045661
3.41047115 3.41050302 3.41052798 3.41053822
3.41055242 3.41078675 3.41080045 3.41083499
3.41085396 3.41086971 3.41087543 3.41088762
3.41091312 3.41093197 3.41100470 3.41101456
3.41106540 3.41106776 3.41110124 3.41111533
3.41112181 3.41112785 3.41113778 3.41122270
3.41123167 3.41125194 3.41125757 3.41125893
3.41127664 3.41128656 3.41128903 3.41130527
3.41133450 3.41136535 3.41136887 3.41138600
3.41140409 3.41141660 3.41142755 3.41144573
3.41146361 3.41148701 3.41167008 3.41171571
3.41175867 3.41177643 3.41178782 3.41181788
3.41183376 3.41185572 3.41187727 3.41193024
3.41196624 3.41197483 3.41206271 3.41207511
3.41208890 3.41212814 3.41214435 3.41216203
3.41247843 3.41249019 3.41251577 3.41253123
3.41253705 3.41254517 3.41255311 3.41257072
3.41258179 3.41260797 3.41261152 3.41262983
3.41268879 3.41269136 3.41271592 3.41272525
3.41272965 3.41273465 3.41308468 3.41328365
3.41331813 3.41336206 3.41353350 3.41357073
3.41357824 3.41359881 3.41360691 3.41362636
3.41425874 3.41427122 3.41431061 3.41436761
3.41442123 3.41446633 3.41451525 3.41468417
3.41473034 3.41500458 3.41502937 3.41506009
3.41508140 3.41513473 3.41513683 3.41514472
3.41522661 3.41523443 3.41525055 3.41525748
3.41527626 3.41530610 3.41531185 3.41532312
3.41551236 3.41557609 3.41566800 3.41570080
3.41575520 3.41576035 3.41579075 3.41581579
3.41613968 3.41621390 3.41623468 3.41625542
3.41626646 3.41629543 3.41630290 3.41636694
3.41639873 3.41642406 3.41649953 3.41650370
3.41654120 3.41654937 3.41656232 3.41658381
3.41659543 3.41662408 3.41667010 3.41667592
3.41671893 3.41673352 3.41674989 3.41675811
3.41678168 3.41679291 3.41681020 3.41684568
3.41688152 3.41690869 3.41715913 3.41723909
3.41725469 3.41726756 3.41737741 3.41741393
3.41743231 3.41750281 3.41752860 3.41778843
3.41781749 3.41783669 3.41836592 3.41838166
3.41839639 3.41843227 3.41845578 3.41849791
3.41852392 3.41855946 3.41856630 3.41858419
3.41859335 3.41859762 3.41860121 3.41861919
3.41862502 3.41863639 3.41865293 3.41875162
3.41875657 3.41877033 3.41878069 3.41878674
3.41880460 3.41881641 3.41882412 3.41887422
3.41893833 3.41896020 3.41899527 3.41900072
3.41906752 3.41909264 3.41913323 3.41915304
3.41921823 3.41922911 3.41923782 3.41926067
3.41928709 3.41933848 3.41937917 3.41938776
3.41939976 3.41940654 3.41943805 3.41945339
3.41947988 3.41949946 3.41950398 3.41951672
3.41953043 3.41954211 3.41955644 3.41962882
3.41972330 3.41976214 3.41980157 3.41983842
3.41987284 3.41989488 3.41991055 3.41992540
3.41993258 3.41994580 3.41996818 3.42000009
3.42002548 3.42003770 3.42007422 3.42008729
3.42012470 3.42015078 3.42022088 3.42023218
3.42025277 3.42025989 3.42027269 3.42027759
3.42040212 3.42041979 3.42043289 3.42043964
3.42044807 3.42045674 3.42046769 3.42048505
3.42049500 3.42050736 3.42051503 3.42054951
3.42066492 3.42067408 3.42068199 3.42069475
3.42071184 3.42071256 3.42117978 3.42120929
3.42123246 3.42125074 3.42126684 3.42128704
3.42131049 3.42132564 3.42134516 3.42136042
3.42138430 3.42140007 3.42164739 3.42165102
3.42165328 3.42167678 3.42168684 3.42175353
3.42177356 3.42178863 3.42185403 3.42186924
3.42187158 3.42192883 3.42193845 3.42198298
3.42199727 3.42200875 3.42203676 3.42206285
3.42227048 3.42227924 3.42228853 3.42230441
3.42231511 3.42232162 3.42232934 3.42234278
3.42235609 3.42236010 3.42236874 3.42238142
3.42238420 3.42239179 3.42239649 3.42240788
3.42241344 3.42241507 3.42242401 3.42243212
3.42243537 3.42244561 3.42245458 3.42246285
3.42246661 3.42247414 3.42248891 3.42250067
3.42250860 3.42251112 3.42253258 3.42253660
3.42254395 3.42255389 3.42256703 3.42257741
3.42284040 3.42285464 3.42286266 3.42286952
3.42287544 3.42287664 3.42288800 3.42289706
3.42290149 3.42290802 3.42292036 3.42292882
3.42351892 3.42352500 3.42353687 3.42353774
3.42354627 3.42354998 3.47360448
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21325706 0.21592542 0.21600650 0.21618287
0.21623453 0.21640732 0.21963281 0.21978400
0.22024780 0.22027073 0.22033954 0.22038292
0.23281264 0.23495990 0.23496842 0.23498817
0.23556059 0.23557329 0.23658401 0.23780917
0.23782358 0.23784035 0.23806219 0.23808520
0.23833147 0.23833852 0.23836764 0.23837498
0.23838993 0.23844481 0.24398457 0.24829139
0.24831301 0.24838279 0.24942719 0.24943481
0.24949086 0.24964912 0.24966499 0.24991388
0.25019853 0.25023776 0.25025027 0.25026213
0.25026688 0.25030440 0.25032490 0.25033313
0.25033640 0.25035225 0.25036505 0.25037054
0.25038597 0.25039550 0.25040435 0.25041389
0.25046106 0.25051276 0.25275267 0.25286561
0.25287329 0.25289217 0.25291744 0.25293191
0.25976192 0.26233142 0.26238092 0.26242017
0.26495432 0.26502481 0.26540657 0.26543359
0.26547113 0.26583096 0.26585253 0.26590452
0.26613686 0.26616183 0.26618931 0.26619858
0.26620723 0.26624971 0.26647982 0.26648177
0.26648559 0.26649368 0.26650362 0.26652278
0.26654109 0.26688517 0.26690306 0.26692621
0.26740202 0.26762669 0.26763444 0.26764922
0.26766893 0.26773958 0.26774935 0.26778807
0.26784171 0.26786291 0.26789543 0.26791253
0.26792750 0.26794256 0.26796578 0.26798583
0.26799721 0.26800969 0.26806716 0.26807239
0.26810400 0.26810804 0.26813568 0.26814331
0.26815024 0.26815626 0.26817356 0.26819977
0.26822066 0.26823310 0.26824547 0.26827509
0.26831415 0.26832216 0.27343372 0.27517251
0.27520389 0.27524874 0.27660883 0.27662104
0.27665354 0.27679969 0.27684049 0.27685787
0.27698799 0.27700065 0.27700983 0.27701899
0.27702925 0.27704005 0.27704903 0.27705489
0.27707087 0.27707864 0.27709508 0.27714998
0.27717176 0.27720219 0.27881211 0.27933272
0.27937809 0.27939464 0.28001909 0.28003756
0.28006782 0.28018003 0.28021037 0.28021918
0.28023695 0.28025176 0.28028924 0.28029572
0.28031115 0.28046625 0.28048183 0.28048458
0.28050336 0.28052285 0.28055192 0.28056180
0.28058594 0.28060900 0.28289927 0.28290649
0.28292460 0.28352483 0.28377515 0.28379778
0.28413473 0.28413553 0.28418390 0.28420211
0.28423914 0.28424992 0.28429172 0.28431067
0.28431806 0.28434193 0.28434338 0.28436800
0.28437331 0.28438250 0.28438931 0.28439376
0.28439803 0.28440810 0.28441395 0.28444786
0.28445482 0.28447174 0.28448203 0.28450337
0.28461481 0.28463531 0.28463725 0.28464044
0.28464272 0.28464436 0.28780356 0.28783474
0.28784305 0.29350048 0.29422163 0.29424000
0.29428717 0.29463317 0.29465959 0.29509766
0.29513344 0.29516541 0.29540720 0.29544237
0.29546226 0.29548285 0.29550483 0.29552485
0.29554213 0.29556655 0.29560270 0.29580434
0.29583222 0.29583618 0.29584532 0.29585519
0.29585751 0.29915749 0.29918678 0.29919515
0.29925831 0.30025963 0.30028931 0.30037882
0.30039207 0.30040386 0.30045035 0.30046055
0.30049326 0.30051228 0.30051732 0.30054587
0.30068939 0.30070919 0.30073166 0.30077756
0.30079727 0.30080549 0.30083121 0.30085529
0.30087749 0.30350667 0.30365318 0.30366702
0.30368883 0.30538975 0.30540634 0.30542097
0.30553637 0.30554598 0.30558201 0.30568162
0.30570364 0.30658992 0.30667247 0.30668385
0.30671682 0.30713041 0.30714568 0.30715527
0.30732628 0.30733417 0.30733897 0.30735529
0.30736601 0.30740954 0.30743260 0.30743392
0.30745786 0.30746735 0.30747192 0.30748368
0.30750100 0.30751239 0.30751899 0.30754071
0.30760217 0.30831326 0.30832079 0.30834276
0.30879157 0.30880813 0.30895848 0.30900637
0.30901646 0.30925454 0.30927496 0.30928422
0.30938618 0.31067737 0.31069904 0.31070325
0.31103543 0.31104212 0.31119100 0.31120720
0.31122571 0.31126213 0.31127288 0.31128631
0.31130852 0.31131066 0.31132355 0.31135083
0.31142738 0.31145244 0.31147531 0.31151830
0.31153245 0.31160957 0.31163712 0.31165646
0.31167287 0.31632051 0.31634894 0.31637883
0.31677114 0.31711662 0.31713425 0.31715099
0.31750777 0.31765405 0.31767505 0.31772404
0.31773853 0.31774487 0.31775647 0.31775930
0.31777858 0.31777971 0.31779332 0.31798156
0.31798393 0.31802099 0.31805853 0.31809420
0.31810893 0.31812112 0.31819730 0.31891094
0.32225826 0.32228210 0.32229134 0.32334021
0.32335662 0.32345501 0.32347150 0.32351481
0.32353245 0.32354195 0.32355963 0.32357239
0.32358945 0.32361116 0.32362067 0.32364427
0.32616406 0.32671817 0.32674349 0.32674661
0.32793851 0.32795434 0.32796131 0.32806650
0.32807456 0.32808400 0.32809907 0.32810251
0.32811976 0.32812201 0.32813260 0.32823972
0.32824350 0.32826062 0.32826483 0.32827512
0.32828215 0.32828963 0.32829601 0.32839510
0.32928269 0.32928796 0.32930363 0.32959032
0.32959944 0.32960518 0.32962349 0.32962731
0.32967282 0.32968629 0.32970578 0.32971102
0.32973790 0.32974631 0.32976706 0.32979342
0.32980182 0.32982629 0.32983257 0.32984350
0.32986058 0.32987002 0.32987711 0.32991749
0.32997587 0.32997999 0.33000489 0.33021224
0.33021505 0.33024439 0.33036624 0.33040063
0.33041015 0.33056219 0.33056682 0.33057372
0.33707295 0.33708444 0.33711504 0.33773672
0.33788264 0.33791564 0.33798181 0.33799624
0.33802925 0.33825042 0.33828338 0.33832034
0.33834740 0.33838504 0.33839626 0.33841073
0.33841621 0.33843826 0.33845122 0.33846128
0.33848217 0.33868860 0.33871155 0.33874308
0.33875867 0.33951573 0.33953499 0.33954232
0.33990002 0.33991123 0.33992740 0.33993478
0.33994364 0.33995935 0.34008428 0.34009020
0.34009957 0.34010783 0.34012846 0.34017163
0.34018395 0.34019374 0.34020734 0.34021573
0.34026153 0.34027366 0.34029318 0.34041703
0.35086741 0.35087891 0.35091295 0.35127371
0.35155853 0.35156043 0.35157340 0.35161567
0.35164656 0.35172693 0.35174113 0.35176646
0.35428931 0.35430042 0.35431300 0.35478280
0.35480639 0.35482057 0.35483998 0.35488284
0.35490329 0.35496698 0.35497847 0.35501655
0.35673833 0.35683627 0.35684879 0.35686255
0.35719923 0.35722378 0.35762802 0.35765129
0.35767826 0.35788400 0.35789930 0.35792312
0.35805069 0.35806994 0.35807961 0.35811405
0.35814949 0.35815658 0.35834178 0.35834510
0.35835584 0.35836445 0.35838375 0.35838917
0.35871664 0.35958555 0.35960306 0.35963339
0.36034176 0.36034460 0.36038087 0.36039287
0.36040340 0.36043515 0.36045124 0.36047021
0.36053998 0.36055373 0.36056501 0.36057804
0.36058936 0.36060242 0.36061483 0.36063975
0.36073095 0.36073729 0.36076270 0.36076457
0.36078715 0.36082910 0.36085403 0.36087489
0.36090622 0.36091570 0.36300072 0.36302552
0.36304198 0.36344629 0.36360357 0.36361286
0.36362401 0.36372256 0.36373640 0.36373885
0.36374184 0.36375925 0.36395469 0.36401178
0.36403225 0.36405430 0.36406000 0.36407036
0.36407839 0.36408152 0.36409136 0.36411953
0.36412487 0.36413205 0.36547118 0.36560339
0.36561844 0.36565398 0.36574567 0.36577023
0.36577982 0.36578878 0.36583027 0.36584224
0.36584997 0.36588885 0.36592983 0.36594751
0.36595788 0.36597007 0.36598173 0.36599041
0.36599945 0.36600823 0.36601810 0.36603432
0.36604066 0.36609082 0.37140053 0.37140518
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1.60547642 1.60548955 1.60549643 1.60550519
1.60551891 1.60564999 1.60579626 1.60581354
1.60613654 1.61440308 1.61469106 1.61471654
1.61474912 1.61475194 1.61484866 1.61521439
1.61522325 1.61523080 1.61524790 1.61525965
1.61530365 1.61537045 1.61538879 1.61540093
1.61542404 1.61543875 1.61564353 1.61566379
1.61567179 1.61583013 1.61595434 1.61599833
1.61602655 1.62660313 1.62661842 1.62664243
1.62668869 1.62671268 1.62673039 1.62678704
1.62682686 1.64573313 1.64574740 1.64575429
1.64579270 1.64582100 1.64616129 1.64618807
1.64621757 1.64651710 1.64654027 1.64657187
1.64658116 1.64660816 1.64663103 1.64667754
1.64669369 1.64669618 1.64671328 1.64672140
1.64686055 1.64694135 1.64696485 1.64701598
1.64716633 1.65513749 1.65516215 1.65517781
1.65554944 1.65557106 1.65585742 1.65590770
1.65592066 1.65612565 1.65616038 1.65616835
1.65628354 1.66387508 1.66391815 1.66408133
1.66408385 1.66411873 1.66417588 1.66418540
1.66423010 1.66430617 1.66433252 1.66434092
1.66434624 1.66532530 1.66533438 1.66534786
1.66534924 1.66536466 1.66545452 1.66549738
1.66555120 1.66570577 1.66583521 1.66585916
1.66598165 1.68719715 1.68720946 1.68723552
1.68735263 1.68747062 1.68747741 1.70435101
1.70436350 1.70510559 1.70511598 1.70512173
1.70514281 1.70518135 1.70522524 1.70537251
1.70577716 1.70578367 1.70579997 1.70581454
1.70582845 1.70585298 1.70587162 1.70589138
1.70591869 1.70592204 1.70595434 1.70602903
1.70604586 1.70607004 1.70640343 1.70835732
1.70836987 1.70837608 1.70840737 1.70842486
1.70851388 1.70853747 1.70857434 1.70860318
1.70869379 1.70871291 1.70872138 1.70875834
1.70876807 1.70880224 1.70892181 1.70894926
1.70898416 1.70898517 1.70899361 1.70900396
1.70900574 1.70901158 1.70959088 1.70984955
1.70985799 1.70997191 1.71791513 1.71793266
1.71793646 1.71852376 1.71855952 1.71889338
1.71891573 1.71895323 1.71913269 1.71915482
1.71916204 1.71916990 1.71918579 1.71920732
1.71927986 1.71929572 1.71931147 1.71931991
1.71933755 1.71935469 1.71948764 1.72024914
1.72027918 1.72043396 1.73288500 1.73289262
1.73291044 1.73310797 1.73313197 1.73334536
1.73335689 1.73337575 1.73340360 1.73341029
1.73342657 1.73343995 1.73344543 1.73345033
1.73346354 1.73351971 1.74925468 1.74926185
1.74930517 1.74948365 1.74999490 1.74999898
1.75047464 1.75050506 1.75053904 1.75068918
1.75071763 1.75075831 1.75078998 1.75080240
1.75084903 1.75088655 1.75097358 1.75098989
1.75102992 1.75111176 1.75113092 1.75163169
1.75164554 1.75166879 1.75171750 1.75172946
1.75173524 1.75174526 1.75176227 1.75176809
1.75177679 1.75177847 1.75179293 1.75179909
1.75180952 1.75181754 1.75182904 1.75183825
1.75185032 1.75186711 1.75187348 1.75188788
1.75188893 1.75190229 1.75245578 1.75281104
1.75281935 1.75321090 1.76595065 1.76596481
1.76597453 1.76599667 1.76612438 1.76622891
1.76626226 1.76627844 1.76653527 1.76655127
1.76655370 1.76658486 1.76659341 1.76662645
1.76664773 1.76667480 1.76670011 1.76680979
1.76689423 1.76692305 1.76735414 1.76765519
1.76768488 1.76770949 1.77511203 1.77511911
1.77512711 1.77513875 1.77521057 1.77549739
1.77550711 1.77552400 1.77567623 1.77568979
1.77571028 1.77572407 1.77574864 1.77575665
1.77578069 1.77579261 1.77579731 1.77580878
1.77582228 1.77585374 1.77625947 1.77703157
1.77704233 1.77717979 1.78710069 1.78713964
1.78715343 1.78719409 1.78727599 1.78748543
1.78750317 1.78751160 1.78756297 1.78757784
1.78759651 1.78762158 1.78763042 1.78789547
1.78790756 1.78792327 1.78795059 1.78796815
1.78797575 1.78798424 1.78803629 1.78824769
1.78829705 1.78830808 1.79216619 1.79298404
1.79299621 1.79300599 1.79333632 1.79334209
1.79334973 1.79336418 1.79339734 1.79346270
1.79346782 1.79356791 1.80557877 1.80559804
1.80582439 1.80585718 1.80589805 1.80608472
1.80609506 1.80612109 1.80613991 1.80619824
1.80622177 1.80623310 1.80626182 1.80627924
1.80629880 1.80630882 1.80633251 1.80635859
1.80636918 1.80637949 1.80684616 1.80696006
1.80698654 1.80729863 1.80969961 1.80973514
1.80975869 1.80976881 1.80980226 1.80981892
1.80983845 1.80984800 1.81007874 1.81015723
1.81016939 1.81055780 1.82534645 1.82536964
1.82540244 1.82605159 1.82607127 1.82608075
1.82610129 1.82610984 1.82614387 1.82617739
1.82619443 1.82622484 1.92810576 1.92813664
1.92815945 1.92845493 1.92846441 1.92847160
1.92848687 1.92849325 1.92855140 1.92907145
1.92911781 1.92940656 1.95742727 1.95744528
1.95762098 1.95817485 1.95821483 1.95821917
1.95830100 1.95831530 1.95835331 1.95884451
1.95885025 1.95887672 1.95891616 1.95896757
1.95911303 1.95913834 1.95916583 1.95973749
3.14806336 3.33962178 3.35862260 3.35863933
3.35872915 3.35919374 3.35921367 3.36821872
3.37313371 3.37317795 3.37327223 3.37432216
3.37440497 3.37448571 3.37465117 3.37578108
3.37581536 3.37588773 3.37589344 3.37592222
3.37595651 3.37598710 3.37600293 3.37602113
3.37608214 3.37611263 3.37612773 3.38096580
3.38250161 3.38252681 3.38261552 3.38684997
3.38687818 3.38697707 3.38736409 3.39130025
3.39140407 3.39147522 3.39152026 3.39222258
3.39228588 3.39234030 3.39238925 3.39244394
3.39249819 3.39251709 3.39254329 3.39277080
3.39278374 3.39279544 3.39283602 3.39284435
3.39285284 3.39287798 3.39291131 3.39373319
3.39408678 3.39412898 3.39417379 3.39453030
3.39454987 3.39480164 3.39482219 3.39485664
3.39488072 3.39499295 3.39504149 3.39506688
3.39516292 3.39519857 3.39526000 3.39528427
3.39532213 3.39540815 3.39545205 3.39549120
3.39551736 3.39553258 3.39556388 3.39558191
3.39559730 3.39562608 3.39573745 3.39579341
3.39580924 3.39584850 3.39587918 3.39589095
3.39589437 3.39590292 3.39592467 3.39593417
3.39595782 3.39598335 3.39600019 3.39601685
3.39602214 3.39603576 3.39604326 3.39607487
3.39611057 3.39612924 3.39614783 3.39616159
3.39617473 3.39617978 3.39619383 3.39622368
3.39623952 3.39902289 3.39905010 3.39905471
3.39911748 3.39974049 3.39975629 3.39976186
3.39979074 3.39980579 3.39981300 3.39983711
3.39985000 3.40122130 3.40168696 3.40173726
3.40188663 3.40471974 3.40680145 3.40681840
3.40687357 3.40692552 3.40704770 3.40709453
3.40716245 3.40756935 3.40759251 3.40770344
3.40772489 3.40774432 3.40777258 3.40779819
3.40811103 3.40812254 3.40822890 3.40829718
3.40831347 3.40836864 3.40839595 3.40840935
3.40841711 3.40843170 3.40845777 3.40848168
3.40851828 3.40855263 3.40858600 3.40869107
3.40957780 3.40962481 3.40969272 3.40972374
3.40973527 3.40986218 3.40990439 3.40991174
3.41011067 3.41019305 3.41023953 3.41024993
3.41048011 3.41049647 3.41052171 3.41055451
3.41056131 3.41057875 3.41080869 3.41082088
3.41085672 3.41087547 3.41088936 3.41089889
3.41090998 3.41093225 3.41095468 3.41102759
3.41103336 3.41108772 3.41109043 3.41112416
3.41113569 3.41114195 3.41115233 3.41116038
3.41124467 3.41125375 3.41127341 3.41127906
3.41128363 3.41130103 3.41130874 3.41131539
3.41132746 3.41135856 3.41138576 3.41139067
3.41140975 3.41142582 3.41143993 3.41145151
3.41146633 3.41148578 3.41150900 3.41168915
3.41173619 3.41177953 3.41179540 3.41180949
3.41184437 3.41185793 3.41187800 3.41189893
3.41195462 3.41199090 3.41199798 3.41208301
3.41210463 3.41211019 3.41214984 3.41216381
3.41218998 3.41249801 3.41250853 3.41253757
3.41255415 3.41255999 3.41256973 3.41257504
3.41259368 3.41260150 3.41263047 3.41263673
3.41265177 3.41271136 3.41271358 3.41273855
3.41274939 3.41275304 3.41275786 3.41310114
3.41330791 3.41333910 3.41338465 3.41355630
3.41359196 3.41359987 3.41361978 3.41363042
3.41364909 3.41428295 3.41429446 3.41433605
3.41438976 3.41444799 3.41449193 3.41454026
3.41470697 3.41475777 3.41502549 3.41504978
3.41508185 3.41510195 3.41515538 3.41516069
3.41516626 3.41524933 3.41525541 3.41527091
3.41527929 3.41529892 3.41532863 3.41533373
3.41534721 3.41553882 3.41559667 3.41568705
3.41572040 3.41577601 3.41578265 3.41581723
3.41584173 3.41615807 3.41623454 3.41625556
3.41627428 3.41628585 3.41631685 3.41632245
3.41638754 3.41642365 3.41644924 3.41651904
3.41652354 3.41656062 3.41657033 3.41658328
3.41660715 3.41661792 3.41664344 3.41669065
3.41670163 3.41675269 3.41675661 3.41677049
3.41677946 3.41680736 3.41681666 3.41682924
3.41686739 3.41690847 3.41692667 3.41718095
3.41726410 3.41727927 3.41729161 3.41740152
3.41743974 3.41745279 3.41751709 3.41754379
3.41781377 3.41784351 3.41786345 3.41838605
3.41840244 3.41842171 3.41845624 3.41847562
3.41852033 3.41854580 3.41858037 3.41858665
3.41860362 3.41860589 3.41861684 3.41862646
3.41863804 3.41864819 3.41865858 3.41868002
3.41877334 3.41877719 3.41878905 3.41880517
3.41881442 3.41882915 3.41883728 3.41884967
3.41889739 3.41896451 3.41898224 3.41901448
3.41902194 3.41909030 3.41911477 3.41915625
3.41917595 3.41923888 3.41925145 3.41925968
3.41928251 3.41930829 3.41935505 3.41939998
3.41941148 3.41941780 3.41943054 3.41946274
3.41947662 3.41950224 3.41952153 3.41952722
3.41953607 3.41955616 3.41956629 3.41958011
3.41965262 3.41974311 3.41978253 3.41982312
3.41985751 3.41989539 3.41991405 3.41993395
3.41995072 3.41995382 3.41997278 3.41998823
3.42002083 3.42004629 3.42005688 3.42009825
3.42011243 3.42015278 3.42017959 3.42023898
3.42025546 3.42027388 3.42028367 3.42029201
3.42030162 3.42042332 3.42044342 3.42045100
3.42045378 3.42046904 3.42047850 3.42049200
3.42051223 3.42052047 3.42053209 3.42053781
3.42057648 3.42068688 3.42069060 3.42070700
3.42071042 3.42072866 3.42074305 3.42120134
3.42122876 3.42125330 3.42127226 3.42128900
3.42130807 3.42133067 3.42134998 3.42136841
3.42138392 3.42141890 3.42142234 3.42166684
3.42167058 3.42167990 3.42170094 3.42170734
3.42177467 3.42179567 3.42181577 3.42187719
3.42189294 3.42189600 3.42194891 3.42195921
3.42200493 3.42202087 3.42203430 3.42205862
3.42208345 3.42228700 3.42229914 3.42230914
3.42232335 3.42233669 3.42234665 3.42234894
3.42236450 3.42237661 3.42238024 3.42239095
3.42240313 3.42240404 3.42241454 3.42242280
3.42242736 3.42243419 3.42244176 3.42244974
3.42245507 3.42245831 3.42246974 3.42247499
3.42248472 3.42248916 3.42249991 3.42251065
3.42252596 3.42253186 3.42253773 3.42255280
3.42255770 3.42256294 3.42257842 3.42259229
3.42260247 3.42286264 3.42287799 3.42288647
3.42288901 3.42289807 3.42290125 3.42290931
3.42292194 3.42292514 3.42293060 3.42294164
3.42295339 3.42353873 3.42354594 3.42355873
3.42356250 3.42356898 3.42357263 3.47368373
HOMO - LUMO gap [eV] : -0.125627
HOMO - LUMO gap [eV] : 0.520500
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.054243575713372
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.5 0.00008511 -2017.9318124018 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00006903 -2017.9451797923 -1.34E-02
3 OT DIIS 0.15E+00 2.5 0.00003410 -2017.9707773778 -2.56E-02
4 OT DIIS 0.15E+00 2.5 0.00001919 -2017.9791467949 -8.37E-03
5 OT DIIS 0.15E+00 2.5 0.00001295 -2017.9818358468 -2.69E-03
6 OT DIIS 0.15E+00 2.5 0.00000952 -2017.9831912118 -1.36E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996403 -0.0000003597
Total charge density on r-space grids: -0.0000003595
Total charge density g-space grids: -0.0000003595
Overlap energy of the core charge distribution: 0.00000000370012
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.89094329325803
Hartree energy: 2749.47293378204540
Exchange-correlation energy: -617.11207752387463
Total energy: -2017.98319121178838
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -2017.9831912118
outer SCF loop converged in 1 iterations or 6 steps
Integrated absolute spin density : 1.1604906542
Ideal and single determinant S**2 : 0.750000 0.756679
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.481496 2.478888 0.039615 0.002608
2 Si 2 2.006012 2.004649 -0.010661 0.001363
3 Si 2 2.009137 2.006108 -0.015245 0.003030
4 Si 2 2.008375 2.006342 -0.014717 0.002033
5 Si 2 1.998727 1.996676 0.004597 0.002051
6 Si 2 1.998264 1.994903 0.006833 0.003360
7 Si 2 1.998860 1.994975 0.006165 0.003884
8 Si 2 2.004047 2.002205 -0.006252 0.001842
9 Si 2 2.003023 2.001393 -0.004416 0.001631
10 Si 2 1.999422 1.998273 0.002305 0.001148
11 Si 2 2.002669 2.000887 -0.003556 0.001782
12 Si 2 2.001971 2.000880 -0.002852 0.001091
13 Si 2 2.001737 1.999654 -0.001391 0.002083
14 Si 2 2.002148 1.998940 -0.001088 0.003208
15 Si 2 2.000016 1.997083 0.002900 0.002933
16 Si 2 2.002063 2.000638 -0.002702 0.001425
17 Si 2 2.001381 1.999528 -0.000909 0.001853
18 Si 2 1.999009 1.997667 0.003324 0.001341
19 Si 2 2.000754 1.999174 0.000072 0.001579
20 Si 2 2.000795 1.999408 -0.000203 0.001387
21 Si 2 2.002876 1.999484 -0.002360 0.003392
22 Si 2 2.003120 1.998909 -0.002029 0.004212
23 Si 2 2.001508 1.998981 -0.000489 0.002527
24 Si 2 2.000507 1.999083 0.000410 0.001425
25 Si 2 2.004105 2.000654 -0.004758 0.003451
26 Si 2 1.983033 1.980407 0.036560 0.002626
27 Si 2 1.994745 1.992602 0.012653 0.002143
28 Si 2 1.994655 1.992337 0.013008 0.002318
29 Si 2 2.000185 1.995850 0.003964 0.004335
30 Si 2 2.000074 1.993681 0.006245 0.006393
31 Si 2 2.007988 2.004619 -0.012607 0.003368
32 Si 2 1.995479 1.993150 0.011372 0.002329
33 Si 2 2.003348 2.000927 -0.004276 0.002421
34 Si 2 2.000820 1.999746 -0.000566 0.001074
35 Si 2 2.002356 2.000517 -0.002873 0.001839
36 Si 2 2.001546 2.000154 -0.001700 0.001392
37 Si 2 2.001155 1.999782 -0.000937 0.001372
38 Si 2 1.999715 1.996405 0.003880 0.003310
39 Si 2 2.001519 1.999253 -0.000772 0.002266
40 Si 2 2.001717 2.000572 -0.002288 0.001145
41 Si 2 1.999287 1.997542 0.003171 0.001745
42 Si 2 1.999808 1.998701 0.001491 0.001107
43 Si 2 2.001060 1.999628 -0.000688 0.001433
44 Si 2 2.001138 2.000363 -0.001502 0.000775
45 Si 2 2.000305 1.998173 0.001522 0.002132
46 Si 2 2.001220 1.998042 0.000738 0.003178
47 Si 2 2.000561 1.998615 0.000824 0.001946
48 Si 2 2.001734 2.000813 -0.002547 0.000920
49 Si 2 2.001512 1.999709 -0.001222 0.001803
50 Si 2 1.997783 1.996648 0.005569 0.001135
51 Si 2 1.999654 1.998322 0.002024 0.001332
52 Si 2 2.000891 1.999626 -0.000516 0.001265
53 Si 2 2.000922 1.998045 0.001033 0.002877
54 Si 2 2.003006 1.999409 -0.002415 0.003598
55 Si 2 2.000997 1.998988 0.000015 0.002009
56 Si 2 2.001192 2.000384 -0.001576 0.000808
57 Si 2 2.000054 1.996830 0.003116 0.003224
58 Si 2 1.999952 1.998294 0.001754 0.001658
59 Si 2 1.999204 1.997304 0.003492 0.001900
60 Si 2 2.001648 1.999900 -0.001548 0.001747
61 Si 2 2.002216 1.999571 -0.001787 0.002646
62 Si 2 2.007974 2.003931 -0.011905 0.004043
63 Si 2 2.002354 1.999505 -0.001859 0.002849
64 Si 2 2.002042 2.000623 -0.002665 0.001419
65 Si 2 2.000885 1.999328 -0.000213 0.001557
66 Si 2 1.999324 1.998643 0.002033 0.000681
67 Si 2 2.000740 1.999253 0.000007 0.001488
68 Si 2 2.001594 2.000270 -0.001864 0.001324
69 Si 2 2.001343 2.000191 -0.001534 0.001151
70 Si 2 2.001274 1.999023 -0.000296 0.002251
71 Si 2 2.001934 1.999545 -0.001479 0.002388
72 Si 2 2.000265 1.999185 0.000551 0.001080
73 Si 2 2.000956 1.999796 -0.000752 0.001160
74 Si 2 1.998905 1.998112 0.002982 0.000793
75 Si 2 1.999778 1.998825 0.001397 0.000953
76 Si 2 1.999282 1.998529 0.002188 0.000753
77 Si 2 2.000507 1.998603 0.000890 0.001903
78 Si 2 2.001429 1.998865 -0.000294 0.002564
79 Si 2 2.002036 2.000230 -0.002266 0.001805
80 Si 2 2.001276 2.000472 -0.001748 0.000804
81 Si 2 2.000063 1.998645 0.001292 0.001419
82 Si 2 1.999156 1.998000 0.002843 0.001156
83 Si 2 1.999599 1.998709 0.001692 0.000889
84 Si 2 2.001329 2.000209 -0.001538 0.001120
85 Si 2 2.001287 1.998497 0.000216 0.002791
86 Si 2 2.001949 1.998843 -0.000791 0.003106
87 Si 2 2.001318 1.999189 -0.000507 0.002128
88 Si 2 2.002271 2.001305 -0.003576 0.000965
89 Si 2 2.001701 1.999047 -0.000747 0.002654
90 Si 2 1.999474 1.998036 0.002490 0.001437
91 Si 2 2.000163 1.998477 0.001360 0.001686
92 Si 2 2.002854 2.001082 -0.003935 0.001772
93 Si 2 2.002499 1.999699 -0.002198 0.002800
94 Si 2 2.002012 1.998712 -0.000724 0.003300
95 Si 2 2.001659 1.998388 -0.000047 0.003271
96 Si 2 2.003373 2.001839 -0.005212 0.001535
97 Si 2 2.002706 2.000661 -0.003367 0.002045
98 Si 2 1.992857 1.992233 0.014910 0.000624
99 Si 2 1.995754 1.992448 0.011797 0.003306
100 Si 2 1.986621 1.982375 0.031004 0.004246
101 Si 2 1.997843 1.996149 0.006008 0.001695
102 Si 2 2.006791 2.003916 -0.010706 0.002875
103 Si 2 2.000609 1.996762 0.002630 0.003847
104 Si 2 1.995142 1.993931 0.010927 0.001211
105 Si 2 1.998526 1.997286 0.004188 0.001239
106 Si 2 1.999166 1.998456 0.002378 0.000710
107 Si 2 1.999465 1.998128 0.002408 0.001337
108 Si 2 2.000679 2.000068 -0.000747 0.000611
109 Si 2 2.001916 2.000177 -0.002094 0.001739
110 Si 2 2.002283 1.999495 -0.001777 0.002788
111 Si 2 2.007409 2.004714 -0.012124 0.002695
112 Si 2 2.001711 2.000662 -0.002373 0.001048
113 Si 2 2.001134 1.999368 -0.000502 0.001765
114 Si 2 2.000037 1.998800 0.001163 0.001237
115 Si 2 2.000220 1.999057 0.000724 0.001163
116 Si 2 2.000664 1.999633 -0.000298 0.001031
117 Si 2 2.002763 1.999890 -0.002653 0.002873
118 Si 2 2.001424 1.997962 0.000614 0.003461
119 Si 2 2.001845 1.999190 -0.001035 0.002654
120 Si 2 2.002958 2.001734 -0.004693 0.001224
121 Si 2 1.999599 1.996388 0.004013 0.003211
122 Si 2 2.005598 2.003777 -0.009374 0.001821
123 Si 2 2.002823 2.000441 -0.003263 0.002382
124 Si 2 2.008207 2.005719 -0.013925 0.002488
125 Si 2 2.000576 1.997069 0.002354 0.003507
126 Si 2 2.000942 1.996184 0.002874 0.004758
127 Si 2 2.000930 1.997312 0.001758 0.003618
128 Si 2 2.009429 2.006977 -0.016406 0.002452
129 Si 2 2.003765 2.000624 -0.004389 0.003140
130 Si 2 2.000361 1.998745 0.000893 0.001616
131 Si 2 2.001413 1.999525 -0.000937 0.001888
132 Si 2 2.003013 2.000911 -0.003924 0.002102
133 Si 2 1.999616 1.997401 0.002983 0.002215
134 Si 2 2.002695 1.999585 -0.002280 0.003111
135 Si 2 2.001831 1.998518 -0.000350 0.003313
136 Si 2 2.001549 1.999989 -0.001538 0.001560
137 Si 2 1.999134 1.997155 0.003710 0.001979
138 Si 2 1.999370 1.997879 0.002750 0.001491
139 Si 2 2.001076 1.999954 -0.001030 0.001122
140 Si 2 2.001686 2.000341 -0.002027 0.001345
141 Si 2 2.000499 1.998398 0.001103 0.002101
142 Si 2 2.001633 1.998418 -0.000050 0.003215
143 Si 2 2.000601 1.998143 0.001256 0.002458
144 Si 2 2.001403 2.000205 -0.001608 0.001198
145 Si 2 2.001255 1.999122 -0.000377 0.002133
146 Si 2 1.997290 1.995757 0.006953 0.001533
147 Si 2 2.000157 1.998909 0.000934 0.001248
148 Si 2 2.000787 1.999282 -0.000068 0.001505
149 Si 2 2.002829 1.999868 -0.002697 0.002961
150 Si 2 2.002493 1.998389 -0.000881 0.004104
151 Si 2 2.001439 1.998513 0.000048 0.002926
152 Si 2 2.001160 1.999700 -0.000860 0.001459
153 Si 2 1.999953 1.996441 0.003606 0.003513
154 Si 2 1.999247 1.996855 0.003898 0.002392
155 Si 2 2.001156 1.999034 -0.000190 0.002122
156 Si 2 2.000541 1.998198 0.001261 0.002342
157 Si 2 2.008358 2.004750 -0.013109 0.003608
158 Si 2 2.004029 1.999027 -0.003056 0.005002
159 Si 2 2.002722 1.998657 -0.001380 0.004065
160 Si 2 2.002078 1.999784 -0.001862 0.002294
161 Si 2 1.999718 1.996872 0.003410 0.002845
162 Si 2 1.999847 1.998485 0.001667 0.001362
163 Si 2 2.001424 1.999338 -0.000762 0.002086
164 Si 2 2.002096 2.000295 -0.002391 0.001801
165 Si 2 2.000513 1.998461 0.001026 0.002052
166 Si 2 2.001254 1.998899 -0.000152 0.002355
167 Si 2 1.999729 1.997513 0.002758 0.002216
168 Si 2 2.001371 2.000160 -0.001531 0.001211
169 Si 2 2.000513 1.998488 0.000998 0.002025
170 Si 2 1.999063 1.997887 0.003050 0.001176
171 Si 2 2.000401 1.999108 0.000491 0.001292
172 Si 2 2.001135 2.000215 -0.001350 0.000920
173 Si 2 2.001001 1.998691 0.000308 0.002310
174 Si 2 2.001857 1.999350 -0.001207 0.002508
175 Si 2 2.000506 1.998858 0.000636 0.001648
176 Si 2 2.001355 2.000502 -0.001857 0.000853
177 Si 2 2.001197 1.999280 -0.000476 0.001917
178 Si 2 1.998291 1.996842 0.004867 0.001449
179 Si 2 1.999945 1.998512 0.001543 0.001433
180 Si 2 2.001069 1.999945 -0.001014 0.001124
181 Si 2 2.002395 1.999034 -0.001429 0.003361
182 Si 2 2.003009 1.999536 -0.002545 0.003472
183 Si 2 2.001085 1.998925 -0.000010 0.002160
184 Si 2 2.001340 2.000138 -0.001478 0.001202
185 Si 2 2.003150 2.000080 -0.003230 0.003070
186 Si 2 1.998097 1.996170 0.005733 0.001927
187 Si 2 2.000502 1.998192 0.001307 0.002310
188 Si 2 2.001451 1.999507 -0.000958 0.001944
189 Si 2 2.002954 1.999377 -0.002331 0.003578
190 Si 2 2.003474 1.999698 -0.003172 0.003776
191 Si 2 2.001622 1.998268 0.000110 0.003354
192 Si 2 2.001716 1.999660 -0.001376 0.002056
193 Si 2 2.001584 1.999035 -0.000619 0.002549
194 Si 2 1.998741 1.997688 0.003571 0.001052
195 Si 2 2.000988 1.998771 0.000242 0.002217
196 Si 2 2.000722 1.998587 0.000692 0.002135
197 Si 2 2.001937 1.999665 -0.001602 0.002272
198 Si 2 2.001387 1.999478 -0.000865 0.001908
199 Si 2 2.000427 1.997776 0.001797 0.002651
200 Si 2 2.001062 1.999797 -0.000859 0.001265
201 Si 2 2.001018 1.999228 -0.000246 0.001791
202 Si 2 1.998708 1.997747 0.003545 0.000961
203 Si 2 2.000111 1.999081 0.000808 0.001029
204 Si 2 2.000524 1.999605 -0.000129 0.000919
205 Si 2 2.001540 1.999286 -0.000826 0.002254
206 Si 2 2.001786 1.999611 -0.001397 0.002175
207 Si 2 2.001132 1.999430 -0.000562 0.001702
208 Si 2 2.001202 2.000267 -0.001470 0.000935
209 Si 2 2.001292 1.999065 -0.000358 0.002227
210 Si 2 1.998417 1.997261 0.004322 0.001155
211 Si 2 1.999631 1.998722 0.001648 0.000909
212 Si 2 2.001139 1.999960 -0.001099 0.001179
213 Si 2 2.002243 1.998836 -0.001078 0.003407
214 Si 2 2.002673 1.999595 -0.002268 0.003078
215 Si 2 2.001537 1.999079 -0.000617 0.002458
216 Si 2 2.001604 2.000326 -0.001930 0.001279
217 Si 2 2.002025 1.998623 -0.000648 0.003402
218 Si 2 1.999345 1.997637 0.003019 0.001708
219 Si 2 2.000446 1.998361 0.001193 0.002086
220 Si 2 2.002384 2.000294 -0.002678 0.002090
221 Si 2 2.002119 1.998088 -0.000207 0.004031
222 Si 2 2.002595 1.999224 -0.001819 0.003371
223 Si 2 2.001864 1.998137 -0.000001 0.003727
224 Si 2 2.002329 2.000397 -0.002726 0.001933
225 Si 2 1.999646 1.996727 0.003626 0.002919
226 Si 2 1.997896 1.996585 0.005519 0.001311
227 Si 2 2.001380 1.999144 -0.000525 0.002236
228 Si 2 2.001880 1.999925 -0.001805 0.001954
229 Si 2 2.006777 2.004613 -0.011390 0.002165
230 Si 2 2.002427 2.000016 -0.002443 0.002410
231 Si 2 2.002104 1.998790 -0.000894 0.003314
232 Si 2 2.001022 1.999935 -0.000957 0.001088
233 Si 2 2.001991 2.000182 -0.002173 0.001810
234 Si 2 1.998638 1.997451 0.003911 0.001187
235 Si 2 2.000139 1.998988 0.000874 0.001151
236 Si 2 1.999420 1.998458 0.002121 0.000962
237 Si 2 2.001944 2.000016 -0.001960 0.001928
238 Si 2 2.002045 1.999437 -0.001482 0.002608
239 Si 2 2.002223 1.999879 -0.002101 0.002344
240 Si 2 2.000594 1.999826 -0.000420 0.000768
241 Si 2 2.001115 1.998860 0.000025 0.002254
242 Si 2 1.999135 1.997516 0.003350 0.001619
243 Si 2 2.000073 1.998763 0.001164 0.001310
244 Si 2 2.001144 2.000055 -0.001200 0.001089
245 Si 2 2.001645 1.998652 -0.000297 0.002993
246 Si 2 2.002497 1.998815 -0.001312 0.003681
247 Si 2 2.001921 1.998876 -0.000797 0.003045
248 Si 2 2.001549 2.000501 -0.002049 0.001048
249 Si 2 2.001147 1.997570 0.001282 0.003577
250 Si 2 2.000185 1.998168 0.001647 0.002017
251 Si 2 2.001106 1.998799 0.000095 0.002308
252 Si 2 2.002677 2.000685 -0.003362 0.001992
253 Si 2 2.001361 1.997266 0.001373 0.004095
254 Si 2 2.002407 1.998171 -0.000578 0.004235
255 Si 2 2.001917 1.997742 0.000342 0.004175
256 Si 2 2.001641 1.999937 -0.001578 0.001703
257 Si 2 2.001577 1.999497 -0.001074 0.002080
258 Si 2 2.000588 1.999300 0.000112 0.001288
259 Si 2 2.001753 2.000273 -0.002026 0.001481
260 Si 2 2.002015 1.999592 -0.001607 0.002423
261 Si 2 2.000862 1.999167 -0.000028 0.001695
262 Si 2 2.001429 1.999923 -0.001352 0.001507
263 Si 2 2.000440 1.998498 0.001062 0.001941
264 Si 2 1.999782 1.998501 0.001717 0.001281
265 Si 2 2.001000 1.999355 -0.000355 0.001645
266 Si 2 1.999909 1.998672 0.001419 0.001237
267 Si 2 1.999392 1.998581 0.002027 0.000811
268 Si 2 2.000799 1.999236 -0.000036 0.001563
269 Si 2 2.000826 1.998954 0.000220 0.001872
270 Si 2 2.000295 1.998584 0.001122 0.001711
271 Si 2 2.000744 1.999648 -0.000392 0.001096
272 Si 2 2.000675 1.999510 -0.000185 0.001165
273 Si 2 2.000251 1.998472 0.001277 0.001778
274 Si 2 2.000337 1.998466 0.001196 0.001871
275 Si 2 2.001510 2.000296 -0.001807 0.001214
276 Si 2 2.001324 1.999257 -0.000581 0.002066
277 Si 2 2.001575 1.998806 -0.000381 0.002769
278 Si 2 2.001313 1.998292 0.000395 0.003020
279 Si 2 2.000290 1.998651 0.001059 0.001639
280 Si 2 2.001491 2.000108 -0.001599 0.001383
281 Si 2 2.001736 1.998983 -0.000719 0.002753
282 Si 2 2.000630 1.998556 0.000814 0.002075
283 Si 2 2.002984 2.001296 -0.004280 0.001688
284 Si 2 2.002104 1.999029 -0.001133 0.003075
285 Si 2 2.001995 1.998789 -0.000783 0.003206
286 Si 2 2.002579 1.999332 -0.001910 0.003247
287 Si 2 2.000369 1.997244 0.002387 0.003125
288 Si 2 2.002757 2.000674 -0.003431 0.002083
289 Si 2 2.001374 1.999455 -0.000829 0.001919
290 Si 2 2.000190 1.998868 0.000942 0.001322
291 Si 2 1.999979 1.998308 0.001714 0.001671
292 Si 2 2.001862 1.999496 -0.001358 0.002366
293 Si 2 2.000407 1.998857 0.000736 0.001550
294 Si 2 2.001507 2.000223 -0.001730 0.001284
295 Si 2 1.999203 1.997148 0.003649 0.002056
296 Si 2 2.000312 1.999592 0.000095 0.000720
297 Si 2 2.000579 1.999297 0.000124 0.001283
298 Si 2 2.000212 1.998809 0.000979 0.001403
299 Si 2 1.999827 1.998822 0.001351 0.001005
300 Si 2 2.001069 1.999839 -0.000908 0.001230
301 Si 2 2.000839 1.998896 0.000265 0.001944
302 Si 2 2.001431 1.999786 -0.001217 0.001644
303 Si 2 2.000075 1.999137 0.000789 0.000938
304 Si 2 2.000481 1.999836 -0.000317 0.000645
305 Si 2 2.000580 1.999144 0.000276 0.001435
306 Si 2 2.000376 1.998341 0.001283 0.002036
307 Si 2 2.000736 1.999546 -0.000282 0.001190
308 Si 2 2.001345 1.999509 -0.000854 0.001837
309 Si 2 2.001548 1.998868 -0.000416 0.002680
310 Si 2 2.001895 1.998962 -0.000858 0.002933
311 Si 2 2.000131 1.998836 0.001032 0.001295
312 Si 2 2.000683 1.999616 -0.000299 0.001067
313 Si 2 2.001343 1.998972 -0.000315 0.002370
314 Si 2 2.001358 1.998696 -0.000054 0.002661
315 Si 2 2.001738 1.999970 -0.001708 0.001768
316 Si 2 2.002040 1.999258 -0.001298 0.002782
317 Si 2 2.001375 1.998596 0.000029 0.002779
318 Si 2 2.001493 1.998433 0.000075 0.003060
319 Si 2 2.000444 1.997699 0.001857 0.002744
320 Si 2 2.001465 1.999736 -0.001200 0.001729
321 Si 2 2.000400 1.998681 0.000919 0.001719
322 Si 2 2.000358 1.999107 0.000535 0.001251
323 Si 2 2.001148 1.999925 -0.001073 0.001223
324 Si 2 2.002212 1.999927 -0.002139 0.002284
325 Si 2 2.000456 1.998647 0.000897 0.001809
326 Si 2 2.000756 1.999553 -0.000309 0.001203
327 Si 2 1.999288 1.997654 0.003059 0.001634
328 Si 2 2.001295 2.000507 -0.001802 0.000788
329 Si 2 2.000463 1.999321 0.000216 0.001142
330 Si 2 2.000013 1.998797 0.001190 0.001216
331 Si 2 2.000137 1.999515 0.000347 0.000622
332 Si 2 2.001208 1.999956 -0.001164 0.001253
333 Si 2 2.000807 1.999001 0.000192 0.001806
334 Si 2 2.001141 1.999428 -0.000569 0.001714
335 Si 2 1.999887 1.998974 0.001139 0.000913
336 Si 2 2.000787 2.000077 -0.000864 0.000710
337 Si 2 2.000644 1.999275 0.000082 0.001369
338 Si 2 1.999835 1.997928 0.002237 0.001908
339 Si 2 2.000038 1.999423 0.000539 0.000615
340 Si 2 2.001223 1.999324 -0.000547 0.001899
341 Si 2 2.001613 1.999011 -0.000625 0.002602
342 Si 2 2.001980 1.999254 -0.001234 0.002726
343 Si 2 2.000543 1.999015 0.000441 0.001528
344 Si 2 2.000195 1.999274 0.000530 0.000921
345 Si 2 2.001496 1.999043 -0.000539 0.002453
346 Si 2 2.000365 1.998027 0.001607 0.002338
347 Si 2 2.000245 1.999044 0.000711 0.001201
348 Si 2 2.001394 1.998715 -0.000109 0.002679
349 Si 2 2.001714 1.998460 -0.000174 0.003254
350 Si 2 2.001993 1.999172 -0.001165 0.002820
351 Si 2 2.001371 1.998464 0.000164 0.002907
352 Si 2 1.999757 1.998372 0.001871 0.001385
353 Si 2 2.000895 1.999237 -0.000131 0.001658
354 Si 2 2.000731 1.999239 0.000030 0.001492
355 Si 2 2.002457 2.001008 -0.003465 0.001449
356 Si 2 2.001432 1.999462 -0.000894 0.001970
357 Si 2 2.000943 1.999295 -0.000238 0.001648
358 Si 2 1.999980 1.998794 0.001226 0.001186
359 Si 2 2.000700 1.999201 0.000099 0.001499
360 Si 2 2.001839 2.000986 -0.002825 0.000852
361 Si 2 2.000280 1.999040 0.000679 0.001240
362 Si 2 2.000281 1.998763 0.000956 0.001519
363 Si 2 2.001209 2.000422 -0.001631 0.000787
364 Si 2 2.001168 2.000083 -0.001251 0.001084
365 Si 2 2.000800 1.999212 -0.000012 0.001588
366 Si 2 2.000563 1.999079 0.000358 0.001484
367 Si 2 1.999534 1.998693 0.001773 0.000841
368 Si 2 2.000991 2.000182 -0.001173 0.000809
369 Si 2 2.000590 1.998884 0.000526 0.001707
370 Si 2 1.999765 1.997821 0.002414 0.001943
371 Si 2 2.000386 1.999471 0.000144 0.000915
372 Si 2 2.000459 1.998962 0.000579 0.001498
373 Si 2 2.001638 1.999152 -0.000791 0.002486
374 Si 2 2.001843 1.999293 -0.001136 0.002550
375 Si 2 2.000733 1.999081 0.000186 0.001651
376 Si 2 1.999434 1.998589 0.001977 0.000845
377 Si 2 2.001111 1.998615 0.000274 0.002496
378 Si 2 2.000795 1.998430 0.000775 0.002366
379 Si 2 1.999955 1.998425 0.001621 0.001530
380 Si 2 2.001518 1.999017 -0.000535 0.002502
381 Si 2 2.002081 1.998803 -0.000885 0.003278
382 Si 2 2.002612 1.999824 -0.002436 0.002788
383 Si 2 2.001758 1.999001 -0.000759 0.002758
384 Si 2 2.001440 1.999918 -0.001358 0.001522
385 Si 2 2.003334 2.001381 -0.004715 0.001953
386 Si 2 1.993858 1.993185 0.012957 0.000673
387 Si 2 1.987957 1.983559 0.028484 0.004398
388 Si 2 1.995173 1.992193 0.012634 0.002980
389 Si 2 2.006558 2.005112 -0.011670 0.001446
390 Si 2 1.996573 1.994711 0.008716 0.001862
391 Si 2 1.999258 1.996695 0.004047 0.002562
392 Si 2 1.995530 1.993308 0.011161 0.002222
393 Si 2 1.998697 1.997813 0.003490 0.000885
394 Si 2 2.000445 1.999493 0.000063 0.000952
395 Si 2 2.001766 2.000364 -0.002130 0.001402
396 Si 2 1.999028 1.997759 0.003213 0.001270
397 Si 2 2.001989 2.000105 -0.002094 0.001884
398 Si 2 2.001347 1.999381 -0.000728 0.001967
399 Si 2 2.006122 2.004976 -0.011098 0.001146
400 Si 2 2.001738 2.000196 -0.001934 0.001541
401 Si 2 2.001236 1.999605 -0.000841 0.001631
402 Si 2 2.001042 2.000070 -0.001113 0.000972
403 Si 2 2.001372 2.000091 -0.001463 0.001282
404 Si 2 2.000253 1.998663 0.001084 0.001589
405 Si 2 2.001609 1.998434 -0.000043 0.003175
406 Si 2 2.002348 1.999115 -0.001462 0.003233
407 Si 2 2.000781 1.999312 -0.000094 0.001469
408 Si 2 2.002475 2.001105 -0.003579 0.001370
409 Si 2 2.000127 1.996833 0.003040 0.003293
410 Si 2 2.006955 2.005018 -0.011973 0.001937
411 Si 2 2.008591 2.006123 -0.014714 0.002468
412 Si 2 2.002534 2.000288 -0.002823 0.002246
413 Si 2 2.000789 1.997391 0.001821 0.003398
414 Si 2 1.999048 1.995211 0.005741 0.003837
415 Si 2 1.999992 1.997181 0.002827 0.002811
416 Si 2 2.008833 2.006311 -0.015144 0.002522
417 Si 2 1.999923 1.997497 0.002580 0.002426
418 Si 2 1.999130 1.998357 0.002512 0.000773
419 Si 2 2.002020 2.000073 -0.002093 0.001948
420 Si 2 2.001167 1.999579 -0.000745 0.001588
421 Si 2 2.001372 1.999986 -0.001359 0.001386
422 Si 2 2.005592 2.003797 -0.009390 0.001795
423 Si 2 2.000724 1.999338 -0.000062 0.001386
424 Si 2 2.001746 2.000245 -0.001991 0.001501
425 Si 2 2.002045 2.000985 -0.003029 0.001060
426 Si 2 1.999935 1.999064 0.001001 0.000871
427 Si 2 1.999925 1.998043 0.002032 0.001883
428 Si 2 2.000074 1.999166 0.000760 0.000909
429 Si 2 2.001454 1.999475 -0.000929 0.001980
430 Si 2 2.001507 1.999470 -0.000977 0.002037
431 Si 2 2.000703 2.000148 -0.000851 0.000555
432 Si 2 2.001577 1.999989 -0.001566 0.001588
433 Si 2 2.000740 1.999490 -0.000230 0.001250
434 Si 2 2.000562 1.999433 0.000004 0.001129
435 Si 2 2.001362 1.999792 -0.001154 0.001570
436 Si 2 2.000449 1.999130 0.000421 0.001319
437 Si 2 2.001788 1.998646 -0.000433 0.003142
438 Si 2 2.001202 1.998073 0.000725 0.003130
439 Si 2 1.999953 1.999069 0.000978 0.000884
440 Si 2 2.001712 2.000309 -0.002021 0.001402
441 Si 2 2.001458 1.998437 0.000105 0.003021
442 Si 2 2.002136 2.000174 -0.002310 0.001962
443 Si 2 2.002662 2.000782 -0.003443 0.001880
444 Si 2 2.000867 1.999007 0.000126 0.001860
445 Si 2 2.001377 1.998282 0.000341 0.003096
446 Si 2 1.999946 1.996490 0.003565 0.003456
447 Si 2 2.000474 1.998175 0.001351 0.002299
448 Si 2 2.001934 1.999897 -0.001831 0.002037
449 Si 2 2.001482 1.999669 -0.001151 0.001813
450 Si 2 2.000339 1.999756 -0.000094 0.000583
451 Si 2 2.001252 1.999536 -0.000788 0.001715
452 Si 2 2.002102 2.000764 -0.002865 0.001338
453 Si 2 2.000283 1.998816 0.000900 0.001467
454 Si 2 2.000171 1.999149 0.000680 0.001022
455 Si 2 2.001062 1.999883 -0.000946 0.001179
456 Si 2 2.002682 2.001398 -0.004080 0.001284
457 Si 2 2.000664 1.999586 -0.000250 0.001079
458 Si 2 1.999851 1.999219 0.000930 0.000631
459 Si 2 2.001019 1.999796 -0.000815 0.001223
460 Si 2 2.000800 2.000131 -0.000930 0.000669
461 Si 2 2.001113 1.999231 -0.000344 0.001882
462 Si 2 2.000456 1.998796 0.000748 0.001659
463 Si 2 1.999604 1.998982 0.001414 0.000621
464 Si 2 2.001824 2.000665 -0.002489 0.001159
465 Si 2 2.000882 1.999489 -0.000370 0.001393
466 Si 2 1.999126 1.998421 0.002453 0.000706
467 Si 2 2.000537 1.999132 0.000331 0.001405
468 Si 2 1.999874 1.998813 0.001313 0.001061
469 Si 2 2.002278 1.999363 -0.001641 0.002915
470 Si 2 2.001231 1.998750 0.000019 0.002480
471 Si 2 2.000439 1.999301 0.000260 0.001138
472 Si 2 2.000064 1.998948 0.000989 0.001116
473 Si 2 2.001848 1.999105 -0.000954 0.002743
474 Si 2 2.000406 1.999028 0.000566 0.001378
475 Si 2 2.001138 1.999506 -0.000644 0.001631
476 Si 2 1.999196 1.997636 0.003168 0.001559
477 Si 2 2.002828 1.999712 -0.002540 0.003116
478 Si 2 2.001259 1.998784 -0.000043 0.002475
479 Si 2 2.002183 1.999841 -0.002024 0.002341
480 Si 2 2.002034 2.000407 -0.002441 0.001627
481 Si 2 1.998660 1.997266 0.004073 0.001394
482 Si 2 2.002425 2.001842 -0.004267 0.000583
483 Si 2 2.008585 2.006508 -0.015093 0.002076
484 Si 2 2.007788 2.006022 -0.013811 0.001766
485 Si 2 1.999042 1.997988 0.002970 0.001054
486 Si 2 1.998322 1.997176 0.004502 0.001146
487 Si 2 1.997231 1.995782 0.006988 0.001449
488 Si 2 2.008553 2.007214 -0.015767 0.001338
489 Si 2 1.999673 1.998691 0.001636 0.000982
490 Si 2 2.000292 1.999595 0.000113 0.000698
491 Si 2 2.002082 2.001097 -0.003179 0.000985
492 Si 2 2.001159 2.000562 -0.001721 0.000598
493 Si 2 2.000682 1.999114 0.000204 0.001568
494 Si 2 1.999821 1.998264 0.001915 0.001557
495 Si 2 1.998884 1.998031 0.003084 0.000853
496 Si 2 2.001209 2.000333 -0.001542 0.000876
497 Si 2 2.000630 1.999267 0.000103 0.001363
498 Si 2 1.998407 1.997582 0.004011 0.000825
499 Si 2 2.000987 1.999956 -0.000942 0.001031
500 Si 2 1.999823 1.998878 0.001299 0.000945
501 Si 2 2.002795 2.000199 -0.002994 0.002597
502 Si 2 2.002062 1.999483 -0.001545 0.002579
503 Si 2 2.000927 1.999514 -0.000441 0.001414
504 Si 2 2.001374 2.000282 -0.001656 0.001092
505 Si 2 2.002700 2.000083 -0.002782 0.002617
506 Si 2 1.993679 1.992301 0.014020 0.001378
507 Si 2 1.995042 1.992821 0.012137 0.002221
508 Si 2 1.993503 1.991767 0.014730 0.001736
509 Si 2 2.007954 2.004948 -0.012901 0.003006
510 Si 2 2.006878 2.003897 -0.010775 0.002981
511 Si 2 2.007381 2.004849 -0.012230 0.002531
512 Si 2 1.986536 1.982523 0.030942 0.004013
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.552 2.548 0.004 -0.100
2 Si 2 4.000 1.999 1.997 0.002 0.004
3 Si 2 4.000 1.998 1.995 0.003 0.007
4 Si 2 4.000 1.998 1.996 0.002 0.006
5 Si 2 4.000 2.004 2.002 0.002 -0.006
6 Si 2 4.000 2.005 2.002 0.003 -0.007
7 Si 2 4.000 2.005 2.002 0.003 -0.007
8 Si 2 4.000 1.999 1.997 0.002 0.005
9 Si 2 4.000 1.995 1.994 0.002 0.011
10 Si 2 4.000 2.002 2.000 0.002 -0.002
11 Si 2 4.000 2.000 1.998 0.002 0.002
12 Si 2 4.000 2.001 1.999 0.001 -0.000
13 Si 2 4.000 2.000 1.998 0.002 0.002
14 Si 2 4.000 2.001 1.998 0.003 0.001
15 Si 2 4.000 2.002 1.999 0.002 -0.001
16 Si 2 4.000 2.000 1.998 0.002 0.002
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.000 1.998 0.002 0.001
19 Si 2 4.000 2.000 1.998 0.002 0.002
20 Si 2 4.000 2.001 1.999 0.002 0.001
21 Si 2 4.000 2.000 1.998 0.003 0.002
22 Si 2 4.000 2.001 1.997 0.003 0.002
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.001
25 Si 2 4.000 1.997 1.994 0.003 0.010
26 Si 2 4.000 1.981 1.978 0.003 0.041
27 Si 2 4.000 2.004 2.002 0.003 -0.006
28 Si 2 4.000 2.005 2.003 0.003 -0.008
29 Si 2 4.000 2.005 2.001 0.004 -0.006
30 Si 2 4.000 2.006 2.001 0.005 -0.007
31 Si 2 4.000 2.000 1.997 0.003 0.003
32 Si 2 4.000 2.004 2.002 0.003 -0.006
33 Si 2 4.000 1.996 1.993 0.002 0.011
34 Si 2 4.000 2.002 2.000 0.001 -0.002
35 Si 2 4.000 2.001 1.998 0.002 0.001
36 Si 2 4.000 2.000 1.999 0.002 0.001
37 Si 2 4.000 2.000 1.999 0.001 0.002
38 Si 2 4.000 2.002 2.000 0.003 -0.002
39 Si 2 4.000 2.001 1.998 0.002 0.001
40 Si 2 4.000 2.000 1.998 0.001 0.002
41 Si 2 4.000 2.003 2.001 0.002 -0.004
42 Si 2 4.000 2.002 2.000 0.001 -0.002
43 Si 2 4.000 2.000 1.999 0.002 0.001
44 Si 2 4.000 2.000 1.999 0.001 0.001
45 Si 2 4.000 2.002 2.000 0.002 -0.002
46 Si 2 4.000 2.001 1.999 0.003 -0.000
47 Si 2 4.000 2.001 2.000 0.002 -0.001
48 Si 2 4.000 1.999 1.998 0.001 0.003
49 Si 2 4.000 2.000 1.998 0.002 0.002
50 Si 2 4.000 2.004 2.002 0.002 -0.006
51 Si 2 4.000 2.002 2.000 0.002 -0.001
52 Si 2 4.000 2.001 2.000 0.001 -0.001
53 Si 2 4.000 2.002 2.000 0.002 -0.002
54 Si 2 4.000 2.001 1.998 0.003 0.001
55 Si 2 4.000 2.002 2.000 0.002 -0.001
56 Si 2 4.000 2.000 1.998 0.001 0.002
57 Si 2 4.000 2.004 2.001 0.003 -0.005
58 Si 2 4.000 2.000 1.998 0.002 0.002
59 Si 2 4.000 2.002 2.000 0.002 -0.002
60 Si 2 4.000 2.000 1.998 0.002 0.002
61 Si 2 4.000 2.000 1.998 0.002 0.002
62 Si 2 4.000 2.000 1.997 0.003 0.003
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 1.999 1.998 0.002 0.003
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.002
67 Si 2 4.000 2.000 1.999 0.002 0.001
68 Si 2 4.000 1.998 1.997 0.002 0.005
69 Si 2 4.000 1.999 1.998 0.001 0.002
70 Si 2 4.000 2.001 1.999 0.002 0.000
71 Si 2 4.000 2.000 1.998 0.002 0.002
72 Si 2 4.000 2.000 1.999 0.001 0.001
73 Si 2 4.000 2.000 1.999 0.001 0.002
74 Si 2 4.000 2.003 2.002 0.001 -0.004
75 Si 2 4.000 2.001 2.000 0.001 -0.001
76 Si 2 4.000 2.002 2.001 0.001 -0.003
77 Si 2 4.000 2.002 2.000 0.002 -0.002
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.000 1.999 0.002 0.001
80 Si 2 4.000 2.000 1.998 0.001 0.002
81 Si 2 4.000 2.002 2.001 0.001 -0.003
82 Si 2 4.000 2.002 2.000 0.002 -0.003
83 Si 2 4.000 2.001 2.000 0.001 -0.001
84 Si 2 4.000 2.000 1.999 0.001 0.001
85 Si 2 4.000 2.002 1.999 0.002 -0.001
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.001
88 Si 2 4.000 1.999 1.997 0.002 0.004
89 Si 2 4.000 2.001 1.998 0.002 0.001
90 Si 2 4.000 2.002 2.000 0.002 -0.003
91 Si 2 4.000 2.002 2.000 0.002 -0.001
92 Si 2 4.000 2.000 1.998 0.002 0.002
93 Si 2 4.000 2.000 1.998 0.002 0.002
94 Si 2 4.000 2.001 1.999 0.003 0.000
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.000 1.998 0.002 0.003
97 Si 2 4.000 1.996 1.994 0.002 0.010
98 Si 2 4.000 2.006 2.005 0.001 -0.011
99 Si 2 4.000 2.005 2.001 0.003 -0.006
100 Si 2 4.000 1.979 1.975 0.004 0.046
101 Si 2 4.000 2.004 2.002 0.002 -0.006
102 Si 2 4.000 2.000 1.997 0.002 0.003
103 Si 2 4.000 2.005 2.001 0.004 -0.005
104 Si 2 4.000 2.004 2.002 0.002 -0.006
105 Si 2 4.000 2.003 2.002 0.001 -0.005
106 Si 2 4.000 2.001 2.000 0.001 -0.001
107 Si 2 4.000 2.001 2.000 0.002 -0.001
108 Si 2 4.000 1.999 1.998 0.001 0.004
109 Si 2 4.000 1.999 1.998 0.001 0.003
110 Si 2 4.000 2.001 1.999 0.002 0.000
111 Si 2 4.000 1.999 1.997 0.002 0.004
112 Si 2 4.000 1.999 1.998 0.001 0.003
113 Si 2 4.000 2.000 1.999 0.002 0.001
114 Si 2 4.000 2.002 2.001 0.002 -0.003
115 Si 2 4.000 2.001 1.999 0.002 -0.001
116 Si 2 4.000 2.001 1.999 0.001 0.000
117 Si 2 4.000 2.000 1.998 0.002 0.003
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.001 1.999 0.002 0.000
120 Si 2 4.000 2.000 1.998 0.002 0.003
121 Si 2 4.000 2.004 2.002 0.003 -0.006
122 Si 2 4.000 2.000 1.998 0.002 0.002
123 Si 2 4.000 2.000 1.997 0.003 0.003
124 Si 2 4.000 1.998 1.996 0.003 0.006
125 Si 2 4.000 2.004 2.001 0.003 -0.005
126 Si 2 4.000 2.003 1.999 0.004 -0.002
127 Si 2 4.000 2.002 1.999 0.003 -0.001
128 Si 2 4.000 1.998 1.995 0.003 0.008
129 Si 2 4.000 1.997 1.994 0.003 0.009
130 Si 2 4.000 2.002 2.000 0.002 -0.002
131 Si 2 4.000 2.001 1.998 0.002 0.001
132 Si 2 4.000 2.000 1.998 0.002 0.001
133 Si 2 4.000 2.002 2.000 0.002 -0.003
134 Si 2 4.000 2.000 1.997 0.003 0.003
135 Si 2 4.000 2.001 1.998 0.003 0.001
136 Si 2 4.000 2.001 1.999 0.002 0.000
137 Si 2 4.000 2.004 2.002 0.002 -0.006
138 Si 2 4.000 2.002 2.000 0.002 -0.002
139 Si 2 4.000 2.000 1.999 0.001 0.001
140 Si 2 4.000 2.000 1.999 0.002 0.001
141 Si 2 4.000 2.002 2.000 0.002 -0.002
142 Si 2 4.000 2.002 1.999 0.003 -0.001
143 Si 2 4.000 2.002 1.999 0.002 -0.001
144 Si 2 4.000 2.000 1.999 0.002 0.001
145 Si 2 4.000 2.001 1.999 0.002 -0.000
146 Si 2 4.000 2.005 2.002 0.002 -0.007
147 Si 2 4.000 2.002 2.000 0.002 -0.002
148 Si 2 4.000 2.001 1.999 0.002 -0.000
149 Si 2 4.000 2.001 1.999 0.003 -0.000
150 Si 2 4.000 2.002 1.999 0.003 -0.001
151 Si 2 4.000 2.002 1.999 0.002 -0.001
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.005 2.002 0.003 -0.007
154 Si 2 4.000 2.001 1.998 0.003 0.001
155 Si 2 4.000 2.001 1.998 0.003 0.001
156 Si 2 4.000 2.001 1.999 0.003 -0.000
157 Si 2 4.000 2.000 1.997 0.003 0.003
158 Si 2 4.000 2.001 1.997 0.004 0.003
159 Si 2 4.000 2.002 1.999 0.004 -0.001
160 Si 2 4.000 2.000 1.998 0.003 0.002
161 Si 2 4.000 2.004 2.001 0.003 -0.005
162 Si 2 4.000 2.001 2.000 0.002 -0.001
163 Si 2 4.000 2.001 1.999 0.002 0.000
164 Si 2 4.000 2.000 1.998 0.002 0.002
165 Si 2 4.000 2.002 2.000 0.002 -0.002
166 Si 2 4.000 2.001 1.999 0.002 0.000
167 Si 2 4.000 2.003 2.001 0.002 -0.003
168 Si 2 4.000 2.000 1.999 0.001 0.001
169 Si 2 4.000 2.001 1.999 0.002 0.001
170 Si 2 4.000 2.002 2.001 0.001 -0.003
171 Si 2 4.000 2.001 2.000 0.001 -0.001
172 Si 2 4.000 2.000 1.999 0.001 0.001
173 Si 2 4.000 2.002 2.000 0.002 -0.001
174 Si 2 4.000 2.000 1.998 0.002 0.001
175 Si 2 4.000 2.001 1.999 0.002 -0.001
176 Si 2 4.000 2.000 1.999 0.001 0.002
177 Si 2 4.000 2.002 2.000 0.002 -0.001
178 Si 2 4.000 2.003 2.001 0.002 -0.003
179 Si 2 4.000 2.001 2.000 0.002 -0.001
180 Si 2 4.000 2.000 1.999 0.001 0.001
181 Si 2 4.000 2.001 1.999 0.003 -0.000
182 Si 2 4.000 2.001 1.998 0.003 0.002
183 Si 2 4.000 2.001 1.999 0.002 -0.001
184 Si 2 4.000 2.000 1.998 0.002 0.002
185 Si 2 4.000 2.001 1.998 0.003 0.001
186 Si 2 4.000 2.005 2.002 0.002 -0.007
187 Si 2 4.000 2.002 1.999 0.003 -0.001
188 Si 2 4.000 2.001 1.998 0.002 0.001
189 Si 2 4.000 2.002 1.999 0.003 -0.000
190 Si 2 4.000 2.001 1.998 0.003 0.002
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.001 1.999 0.002 0.001
194 Si 2 4.000 2.002 2.001 0.001 -0.003
195 Si 2 4.000 2.002 2.000 0.002 -0.002
196 Si 2 4.000 2.002 2.000 0.002 -0.002
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.002 0.000
199 Si 2 4.000 2.002 2.000 0.003 -0.002
200 Si 2 4.000 2.000 1.999 0.001 0.001
201 Si 2 4.000 2.001 2.000 0.002 -0.001
202 Si 2 4.000 2.002 2.001 0.001 -0.003
203 Si 2 4.000 2.001 2.000 0.001 -0.001
204 Si 2 4.000 2.000 1.999 0.001 0.001
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.000 1.999 0.002 0.001
207 Si 2 4.000 2.001 1.999 0.002 0.000
208 Si 2 4.000 2.000 1.998 0.001 0.002
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.003 2.001 0.002 -0.004
211 Si 2 4.000 2.002 2.000 0.001 -0.002
212 Si 2 4.000 2.000 1.999 0.002 0.001
213 Si 2 4.000 2.001 1.999 0.003 -0.000
214 Si 2 4.000 2.001 1.998 0.002 0.001
215 Si 2 4.000 2.001 1.999 0.002 0.000
216 Si 2 4.000 2.000 1.998 0.002 0.002
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.003 2.000 0.002 -0.003
219 Si 2 4.000 2.002 1.999 0.002 -0.001
220 Si 2 4.000 2.000 1.997 0.002 0.003
221 Si 2 4.000 2.002 1.999 0.003 -0.001
222 Si 2 4.000 2.001 1.998 0.003 0.001
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.000 1.998 0.002 0.002
225 Si 2 4.000 2.004 2.002 0.003 -0.006
226 Si 2 4.000 2.003 2.001 0.002 -0.004
227 Si 2 4.000 2.001 1.998 0.002 0.001
228 Si 2 4.000 1.999 1.996 0.002 0.005
229 Si 2 4.000 1.999 1.997 0.002 0.003
230 Si 2 4.000 2.001 1.999 0.002 0.001
231 Si 2 4.000 2.001 1.998 0.003 0.002
232 Si 2 4.000 2.000 1.999 0.001 0.001
233 Si 2 4.000 2.001 1.999 0.002 0.001
234 Si 2 4.000 2.002 2.001 0.002 -0.003
235 Si 2 4.000 2.001 2.000 0.001 -0.001
236 Si 2 4.000 2.002 2.001 0.001 -0.003
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 1.999 0.002 0.000
239 Si 2 4.000 2.000 1.998 0.002 0.001
240 Si 2 4.000 2.001 2.000 0.001 -0.001
241 Si 2 4.000 2.002 2.000 0.002 -0.002
242 Si 2 4.000 2.002 2.000 0.002 -0.002
243 Si 2 4.000 2.001 2.000 0.002 -0.001
244 Si 2 4.000 2.000 1.999 0.002 0.001
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.001 1.998 0.003 0.000
247 Si 2 4.000 2.001 1.999 0.002 0.000
248 Si 2 4.000 2.000 1.998 0.002 0.002
249 Si 2 4.000 2.002 1.999 0.003 -0.001
250 Si 2 4.000 2.003 2.000 0.003 -0.003
251 Si 2 4.000 2.002 1.999 0.003 -0.001
252 Si 2 4.000 2.000 1.998 0.002 0.001
253 Si 2 4.000 2.002 1.999 0.004 -0.001
254 Si 2 4.000 2.002 1.998 0.004 -0.000
255 Si 2 4.000 2.002 1.999 0.004 -0.001
256 Si 2 4.000 2.001 1.998 0.002 0.001
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.000 1.999 0.001 0.001
259 Si 2 4.000 1.998 1.997 0.002 0.005
260 Si 2 4.000 2.000 1.998 0.002 0.002
261 Si 2 4.000 2.001 1.999 0.002 -0.000
262 Si 2 4.000 2.000 1.998 0.001 0.002
263 Si 2 4.000 2.001 1.999 0.002 -0.000
264 Si 2 4.000 2.001 2.000 0.001 -0.001
265 Si 2 4.000 2.000 1.999 0.002 0.001
266 Si 2 4.000 2.002 2.000 0.001 -0.002
267 Si 2 4.000 2.002 2.001 0.001 -0.003
268 Si 2 4.000 2.001 1.999 0.002 -0.000
269 Si 2 4.000 2.001 2.000 0.002 -0.001
270 Si 2 4.000 2.002 2.000 0.001 -0.002
271 Si 2 4.000 2.001 2.000 0.001 -0.001
272 Si 2 4.000 2.001 1.999 0.001 -0.000
273 Si 2 4.000 2.003 2.001 0.002 -0.004
274 Si 2 4.000 2.001 1.999 0.002 -0.001
275 Si 2 4.000 2.000 1.999 0.001 0.001
276 Si 2 4.000 2.001 1.999 0.002 0.001
277 Si 2 4.000 2.002 1.999 0.002 -0.001
278 Si 2 4.000 2.002 2.000 0.002 -0.002
279 Si 2 4.000 2.002 2.000 0.002 -0.002
280 Si 2 4.000 2.000 1.998 0.002 0.001
281 Si 2 4.000 2.001 1.999 0.003 0.000
282 Si 2 4.000 2.002 1.999 0.002 -0.001
283 Si 2 4.000 2.000 1.998 0.002 0.002
284 Si 2 4.000 2.001 1.998 0.003 0.000
285 Si 2 4.000 2.002 1.999 0.003 -0.000
286 Si 2 4.000 2.000 1.998 0.003 0.002
287 Si 2 4.000 2.003 2.000 0.003 -0.003
288 Si 2 4.000 2.001 1.999 0.002 0.001
289 Si 2 4.000 2.000 1.998 0.002 0.001
290 Si 2 4.000 2.001 2.000 0.001 -0.001
291 Si 2 4.000 2.003 2.001 0.002 -0.003
292 Si 2 4.000 2.001 1.999 0.002 -0.000
293 Si 2 4.000 2.001 2.000 0.002 -0.001
294 Si 2 4.000 2.000 1.999 0.001 0.001
295 Si 2 4.000 2.003 2.001 0.002 -0.004
296 Si 2 4.000 2.001 2.000 0.001 -0.000
297 Si 2 4.000 2.001 2.000 0.001 -0.001
298 Si 2 4.000 2.001 2.000 0.001 -0.001
299 Si 2 4.000 2.001 2.000 0.001 -0.001
300 Si 2 4.000 2.000 1.999 0.001 0.001
301 Si 2 4.000 2.001 1.999 0.002 -0.000
302 Si 2 4.000 2.000 1.999 0.001 0.001
303 Si 2 4.000 2.001 2.000 0.001 -0.001
304 Si 2 4.000 2.000 1.999 0.001 0.001
305 Si 2 4.000 2.001 2.000 0.002 -0.001
306 Si 2 4.000 2.002 2.000 0.002 -0.001
307 Si 2 4.000 2.001 1.999 0.001 -0.000
308 Si 2 4.000 2.000 1.999 0.002 0.001
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.998 0.002 0.001
311 Si 2 4.000 2.001 2.000 0.001 -0.001
312 Si 2 4.000 2.001 1.999 0.002 0.000
313 Si 2 4.000 2.002 1.999 0.002 -0.001
314 Si 2 4.000 2.002 1.999 0.003 -0.001
315 Si 2 4.000 2.001 1.998 0.002 0.001
316 Si 2 4.000 2.001 1.998 0.003 0.001
317 Si 2 4.000 2.002 1.999 0.003 -0.001
318 Si 2 4.000 2.001 1.999 0.003 -0.000
319 Si 2 4.000 2.002 2.000 0.003 -0.002
320 Si 2 4.000 2.001 1.999 0.002 0.001
321 Si 2 4.000 2.002 2.001 0.002 -0.003
322 Si 2 4.000 2.001 2.000 0.001 -0.001
323 Si 2 4.000 2.001 1.999 0.001 0.000
324 Si 2 4.000 2.000 1.998 0.002 0.002
325 Si 2 4.000 2.001 2.000 0.002 -0.001
326 Si 2 4.000 2.001 1.999 0.001 0.000
327 Si 2 4.000 2.002 2.001 0.002 -0.003
328 Si 2 4.000 2.000 1.999 0.001 0.002
329 Si 2 4.000 2.001 2.000 0.001 -0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.001
331 Si 2 4.000 2.001 2.000 0.001 -0.001
332 Si 2 4.000 2.000 1.999 0.001 0.001
333 Si 2 4.000 2.001 1.999 0.002 -0.000
334 Si 2 4.000 2.000 1.999 0.001 0.000
335 Si 2 4.000 2.001 2.000 0.001 -0.001
336 Si 2 4.000 2.000 1.999 0.001 0.001
337 Si 2 4.000 2.001 2.000 0.001 -0.001
338 Si 2 4.000 2.002 2.000 0.002 -0.002
339 Si 2 4.000 2.001 2.000 0.001 -0.001
340 Si 2 4.000 2.000 1.999 0.002 0.001
341 Si 2 4.000 2.001 1.999 0.002 0.000
342 Si 2 4.000 2.001 1.999 0.002 0.001
343 Si 2 4.000 2.001 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.003 2.000 0.002 -0.003
347 Si 2 4.000 2.002 2.000 0.002 -0.001
348 Si 2 4.000 2.001 1.998 0.003 0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.001
350 Si 2 4.000 2.001 1.999 0.003 0.000
351 Si 2 4.000 2.002 1.999 0.003 -0.001
352 Si 2 4.000 2.003 2.001 0.002 -0.003
353 Si 2 4.000 2.001 1.999 0.002 0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.001
355 Si 2 4.000 2.000 1.999 0.001 0.001
356 Si 2 4.000 2.001 1.999 0.002 0.001
357 Si 2 4.000 2.001 1.999 0.002 0.000
358 Si 2 4.000 2.001 2.000 0.001 -0.001
359 Si 2 4.000 2.000 1.999 0.002 0.001
360 Si 2 4.000 2.000 1.999 0.001 0.001
361 Si 2 4.000 2.002 2.000 0.001 -0.002
362 Si 2 4.000 2.001 1.999 0.002 -0.001
363 Si 2 4.000 2.000 1.999 0.001 0.001
364 Si 2 4.000 2.000 1.999 0.001 0.001
365 Si 2 4.000 2.001 2.000 0.001 -0.000
366 Si 2 4.000 2.001 2.000 0.001 -0.001
367 Si 2 4.000 2.001 2.000 0.001 -0.001
368 Si 2 4.000 2.000 1.999 0.001 0.001
369 Si 2 4.000 2.001 2.000 0.002 -0.001
370 Si 2 4.000 2.002 2.000 0.002 -0.002
371 Si 2 4.000 2.001 2.000 0.001 -0.001
372 Si 2 4.000 2.002 2.000 0.002 -0.002
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 0.000
375 Si 2 4.000 2.001 1.999 0.002 -0.000
376 Si 2 4.000 2.002 2.001 0.001 -0.003
377 Si 2 4.000 2.002 2.000 0.002 -0.002
378 Si 2 4.000 2.001 1.999 0.002 -0.000
379 Si 2 4.000 2.001 1.999 0.002 -0.001
380 Si 2 4.000 2.001 1.998 0.003 0.001
381 Si 2 4.000 2.001 1.998 0.003 0.000
382 Si 2 4.000 2.001 1.998 0.002 0.001
383 Si 2 4.000 2.002 1.999 0.003 -0.001
384 Si 2 4.000 1.999 1.997 0.002 0.004
385 Si 2 4.000 1.996 1.994 0.002 0.011
386 Si 2 4.000 2.004 2.004 0.001 -0.008
387 Si 2 4.000 1.978 1.974 0.004 0.048
388 Si 2 4.000 2.005 2.002 0.003 -0.007
389 Si 2 4.000 1.999 1.997 0.001 0.004
390 Si 2 4.000 2.005 2.003 0.002 -0.009
391 Si 2 4.000 2.005 2.002 0.003 -0.007
392 Si 2 4.000 2.004 2.002 0.002 -0.006
393 Si 2 4.000 2.003 2.002 0.001 -0.005
394 Si 2 4.000 2.000 1.999 0.001 0.001
395 Si 2 4.000 1.998 1.996 0.001 0.006
396 Si 2 4.000 2.002 2.000 0.001 -0.002
397 Si 2 4.000 2.000 1.999 0.002 0.001
398 Si 2 4.000 2.000 1.999 0.002 0.001
399 Si 2 4.000 1.999 1.998 0.001 0.003
400 Si 2 4.000 2.000 1.998 0.002 0.003
401 Si 2 4.000 2.000 1.999 0.002 0.001
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.000 1.998 0.002 0.002
404 Si 2 4.000 2.002 2.000 0.002 -0.001
405 Si 2 4.000 2.001 1.999 0.003 -0.000
406 Si 2 4.000 2.001 1.998 0.003 0.001
407 Si 2 4.000 2.001 2.000 0.001 -0.001
408 Si 2 4.000 2.000 1.998 0.002 0.001
409 Si 2 4.000 2.004 2.001 0.003 -0.006
410 Si 2 4.000 1.999 1.996 0.002 0.005
411 Si 2 4.000 1.998 1.995 0.003 0.007
412 Si 2 4.000 2.000 1.998 0.003 0.002
413 Si 2 4.000 2.002 1.999 0.003 -0.001
414 Si 2 4.000 2.006 2.002 0.003 -0.008
415 Si 2 4.000 2.003 2.000 0.003 -0.003
416 Si 2 4.000 1.998 1.995 0.003 0.006
417 Si 2 4.000 2.003 2.001 0.002 -0.004
418 Si 2 4.000 2.001 2.000 0.001 -0.002
419 Si 2 4.000 1.998 1.996 0.002 0.006
420 Si 2 4.000 2.000 1.998 0.002 0.002
421 Si 2 4.000 2.000 1.999 0.001 0.000
422 Si 2 4.000 2.000 1.998 0.002 0.003
423 Si 2 4.000 2.001 1.999 0.002 0.000
424 Si 2 4.000 1.999 1.998 0.001 0.003
425 Si 2 4.000 1.999 1.998 0.001 0.003
426 Si 2 4.000 2.001 2.000 0.001 -0.001
427 Si 2 4.000 2.002 2.001 0.002 -0.003
428 Si 2 4.000 2.001 2.000 0.001 -0.000
429 Si 2 4.000 2.001 1.999 0.002 0.001
430 Si 2 4.000 2.001 1.999 0.002 0.000
431 Si 2 4.000 2.001 2.000 0.001 -0.001
432 Si 2 4.000 2.001 1.999 0.002 0.000
433 Si 2 4.000 2.001 2.000 0.001 -0.001
434 Si 2 4.000 2.001 1.999 0.002 0.000
435 Si 2 4.000 2.000 1.999 0.002 0.001
436 Si 2 4.000 2.001 1.999 0.001 0.000
437 Si 2 4.000 2.001 1.999 0.003 0.000
438 Si 2 4.000 2.002 1.999 0.003 -0.001
439 Si 2 4.000 2.002 2.001 0.001 -0.002
440 Si 2 4.000 2.000 1.998 0.002 0.002
441 Si 2 4.000 2.001 1.998 0.003 0.001
442 Si 2 4.000 2.001 1.999 0.002 -0.000
443 Si 2 4.000 2.000 1.998 0.002 0.001
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.002 1.999 0.003 -0.001
446 Si 2 4.000 2.003 1.999 0.003 -0.002
447 Si 2 4.000 2.002 2.000 0.002 -0.003
448 Si 2 4.000 2.000 1.998 0.002 0.002
449 Si 2 4.000 2.000 1.998 0.002 0.002
450 Si 2 4.000 2.001 2.000 0.001 -0.001
451 Si 2 4.000 2.000 1.999 0.002 0.001
452 Si 2 4.000 2.000 1.999 0.001 0.001
453 Si 2 4.000 2.001 2.000 0.001 -0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.001
455 Si 2 4.000 2.000 1.999 0.001 0.001
456 Si 2 4.000 2.000 1.998 0.001 0.002
457 Si 2 4.000 2.001 2.000 0.001 -0.000
458 Si 2 4.000 2.001 2.000 0.001 -0.001
459 Si 2 4.000 2.000 1.999 0.001 0.000
460 Si 2 4.000 2.000 1.999 0.001 0.001
461 Si 2 4.000 2.000 1.999 0.001 0.001
462 Si 2 4.000 2.001 2.000 0.001 -0.001
463 Si 2 4.000 2.001 2.000 0.001 -0.001
464 Si 2 4.000 1.999 1.998 0.001 0.002
465 Si 2 4.000 2.001 1.999 0.001 0.000
466 Si 2 4.000 2.002 2.001 0.001 -0.002
467 Si 2 4.000 2.002 2.000 0.002 -0.002
468 Si 2 4.000 2.001 2.000 0.001 -0.001
469 Si 2 4.000 2.001 1.998 0.002 0.001
470 Si 2 4.000 2.001 1.999 0.002 -0.001
471 Si 2 4.000 2.001 2.000 0.001 -0.002
472 Si 2 4.000 2.002 2.000 0.002 -0.002
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.000 1.998 0.002 0.001
476 Si 2 4.000 2.002 2.000 0.002 -0.001
477 Si 2 4.000 2.001 1.998 0.003 0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 1.998 1.996 0.002 0.006
481 Si 2 4.000 2.003 2.002 0.001 -0.006
482 Si 2 4.000 1.999 1.998 0.001 0.003
483 Si 2 4.000 1.998 1.996 0.002 0.007
484 Si 2 4.000 1.998 1.996 0.002 0.006
485 Si 2 4.000 2.001 2.000 0.001 -0.001
486 Si 2 4.000 2.002 2.001 0.001 -0.003
487 Si 2 4.000 2.004 2.003 0.002 -0.007
488 Si 2 4.000 1.997 1.996 0.001 0.007
489 Si 2 4.000 2.000 1.999 0.001 0.001
490 Si 2 4.000 2.001 2.000 0.001 -0.001
491 Si 2 4.000 2.000 1.999 0.001 0.001
492 Si 2 4.000 2.000 2.000 0.001 0.000
493 Si 2 4.000 2.001 1.999 0.001 0.000
494 Si 2 4.000 2.002 2.000 0.001 -0.002
495 Si 2 4.000 2.001 2.000 0.001 -0.001
496 Si 2 4.000 2.000 1.999 0.001 0.002
497 Si 2 4.000 2.001 2.000 0.001 -0.001
498 Si 2 4.000 2.002 2.001 0.001 -0.002
499 Si 2 4.000 2.000 1.998 0.001 0.002
500 Si 2 4.000 2.001 1.999 0.001 0.000
501 Si 2 4.000 2.000 1.998 0.002 0.002
502 Si 2 4.000 2.001 1.999 0.002 -0.000
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 1.998 1.996 0.002 0.006
505 Si 2 4.000 2.001 1.998 0.002 0.001
506 Si 2 4.000 2.005 2.004 0.002 -0.009
507 Si 2 4.000 2.004 2.002 0.002 -0.006
508 Si 2 4.000 2.005 2.003 0.002 -0.009
509 Si 2 4.000 1.999 1.996 0.003 0.005
510 Si 2 4.000 2.000 1.997 0.003 0.003
511 Si 2 4.000 2.000 1.997 0.002 0.003
512 Si 2 4.000 1.978 1.974 0.004 0.047
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -24.44119315 Y= -6.45417005 Z= -34.56098348 Total= 42.81926918
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.26701369 -0.24653397 -0.23767864 -0.23763948
-0.23761724 -0.23749970 -0.23746327 -0.23519773
-0.22845398 -0.22843123 -0.22840472 -0.22764122
-0.22761592 -0.22760532 -0.22758209 -0.22757797
-0.22727996 -0.22727219 -0.22725051 -0.22326614
-0.21868372 -0.21866735 -0.21865423 -0.21861109
-0.21765892 -0.21763700 -0.21758148 -0.21537092
-0.20872366 -0.20853433 -0.20838650 -0.20767949
-0.20759336 -0.20600991 -0.20086250 -0.20081455
-0.20056991 -0.20002433 -0.19996713 -0.19986903
-0.19970821 -0.19951494 -0.19922874 -0.19898780
-0.19892986 -0.19883412 -0.19868409 -0.19861839
-0.19845158 -0.19840868 -0.19818997 -0.19817752
-0.19775312 -0.19774765 -0.19747932 -0.19726683
-0.19717168 -0.19461478 -0.19184299 -0.19178545
-0.19162519 -0.19153202 -0.19081797 -0.19077111
-0.19070094 -0.19061787 -0.19055238 -0.19052073
-0.19047227 -0.19033207 -0.19032005 -0.19000030
-0.18997465 -0.18981779 -0.18974764 -0.18969828
-0.18964159 -0.18957598 -0.18950828 -0.18940492
-0.18936951 -0.18260517 -0.17399457 -0.17373983
-0.17361725 -0.17311556 -0.17307020 -0.17287914
-0.17270272 -0.17260224 -0.17207164 -0.17170318
-0.17158106 -0.17051459 -0.16947856 -0.16897432
-0.16868056 -0.16856872 -0.16848831 -0.16845943
-0.16831666 -0.16821443 -0.16814087 -0.16796651
-0.16789386 -0.16779438 -0.16776380 -0.16770434
-0.16763006 -0.16759662 -0.16746763 -0.16727581
-0.16666480 -0.16658053 -0.16655654 -0.16647887
-0.16616963 -0.16369187 -0.16238789 -0.16193736
-0.16158359 -0.16065913 -0.16020070 -0.16017487
-0.16001855 -0.15952350 -0.15946292 -0.15675514
-0.15422180 -0.15416966 -0.15379421 -0.15376351
-0.15363666 -0.15355076 -0.15343224 -0.15336476
-0.15317523 -0.15311477 -0.15287901 -0.15257870
-0.15243629 -0.15237172 -0.15229385 -0.15218748
-0.15206174 -0.15198596 -0.15180081 -0.15174491
-0.15141594 -0.15106481 -0.15100070 -0.15020558
-0.14896153 -0.14888198 -0.14872450 -0.14861403
-0.14857902 -0.14849768 -0.14838368 -0.14835218
-0.14821567 -0.14806890 -0.14802094 -0.14795352
-0.14785471 -0.14744992 -0.14737708 -0.14724281
-0.14713956 -0.14703897 -0.14688931 -0.14677818
-0.14640951 -0.14631877 -0.14607629 -0.14409941
-0.14339561 -0.14316603 -0.14301083 -0.14296753
-0.14276746 -0.14256279 -0.14248368 -0.14241204
-0.14231227 -0.14227496 -0.14225649 -0.14220006
-0.14195209 -0.14188937 -0.14173030 -0.14161999
-0.14151290 -0.14148449 -0.14141538 -0.14115603
-0.14110708 -0.14093591 -0.14066230 -0.13520346
-0.13431570 -0.13428225 -0.13411487 -0.13393744
-0.13382846 -0.13364438 -0.13357867 -0.13354165
-0.13342413 -0.13330686 -0.13317792 -0.13308146
-0.13288527 -0.13270463 -0.13266873 -0.13265507
-0.13258870 -0.13244120 -0.13237638 -0.13224166
-0.13185183 -0.13160907 -0.13141922 -0.11312366
-0.11152704 -0.11126757 -0.11119525 -0.11116390
-0.11106216 -0.11089211 -0.11064745 -0.11061358
-0.11034679 -0.10980442 -0.10967734 -0.10035439
-0.09761150 -0.09728978 -0.09635494 -0.09577253
-0.09570432 -0.09450194 -0.09432066 -0.09413766
-0.09386221 -0.09355303 -0.09346376 -0.09332231
-0.09314418 -0.09303891 -0.09290537 -0.09272074
-0.09270257 -0.09255402 -0.09244943 -0.09235072
-0.09233266 -0.09225659 -0.09209710 -0.09181529
-0.09158262 -0.09140556 -0.09131592 -0.09119541
-0.09077379 -0.09031070 -0.09017310 -0.08972396
-0.08970329 -0.08944303 -0.08927550 -0.08925304
-0.08911886 -0.08894170 -0.08878138 -0.08841879
-0.08824932 -0.07551556 -0.07482364 -0.07452649
-0.07450993 -0.07436851 -0.07415796 -0.07400214
-0.07373387 -0.07361648 -0.07349717 -0.07331097
-0.07293710 -0.06596762 -0.06483082 -0.06440190
-0.06395055 -0.06225025 -0.05987487 -0.05953156
-0.05944350 -0.05891635 -0.05882407 -0.05880243
-0.05868335 -0.05851919 -0.05842808 -0.05825943
-0.05820884 -0.05816562 -0.05770768 -0.05769396
-0.05756483 -0.05751003 -0.05739543 -0.05732075
-0.05730741 -0.05727746 -0.05718408 -0.05704873
-0.05687192 -0.05249666 -0.05106505 -0.05090520
-0.05087693 -0.05061445 -0.05044816 -0.05029672
-0.05021562 -0.05013100 -0.05004727 -0.05002375
-0.04984252 -0.04978476 -0.04970404 -0.04962485
-0.04954304 -0.04941203 -0.04927866 -0.04924645
-0.04911582 -0.04908696 -0.04881438 -0.04874731
-0.04847586 -0.04558704 -0.04481576 -0.04476936
-0.04451862 -0.04431006 -0.04423477 -0.04402739
-0.04387887 -0.04385983 -0.04371596 -0.04358704
-0.04352667 -0.04345905 -0.04343757 -0.04338890
-0.04335634 -0.04326275 -0.04321791 -0.04314955
-0.04304019 -0.04300879 -0.04294261 -0.04293272
-0.04286435 -0.04281893 -0.04269552 -0.04263155
-0.04259274 -0.04256487 -0.04255317 -0.04253660
-0.04245630 -0.04231337 -0.04227299 -0.04220801
-0.04202079 -0.04198392 -0.04189238 -0.04182709
-0.04178279 -0.04172476 -0.04147170 -0.04140416
-0.04127008 -0.04081949 -0.04044180 -0.04040025
-0.04030358 -0.02944829 -0.02882570 -0.02867717
-0.02862821 -0.02849771 -0.02826855 -0.02814794
-0.02797650 -0.02790927 -0.02776310 -0.02764079
-0.02757904 -0.02752751 -0.02747340 -0.02744207
-0.02739736 -0.02735895 -0.02724040 -0.02718800
-0.02713084 -0.02708123 -0.02653705 -0.02647586
-0.02646185 -0.01995268 -0.01961485 -0.01952036
-0.01946961 -0.01943605 -0.01919225 -0.01109558
-0.01094608 -0.01053356 -0.01045140 -0.01021362
-0.01003977 -0.00993306 -0.00972221 -0.00970914
-0.00915374 -0.00898231 -0.00894685 -0.00424758
-0.00390679 -0.00356624 -0.00337459 -0.00331233
-0.00327735 -0.00323634 -0.00317025 -0.00297194
-0.00294367 -0.00283915 -0.00276624 -0.00254974
-0.00229913 -0.00227738 -0.00216412 -0.00209397
-0.00204526 -0.00199935 -0.00182601 -0.00133327
-0.00122027 -0.00115208 -0.00083578 0.03068555
0.03108510 0.03149291 0.03171986 0.03198972
0.03214157 0.03220692 0.03223680 0.03228972
0.03309556 0.03316802 0.03321902 0.03325669
0.03331222 0.03336959 0.03345282 0.03349972
0.03350945 0.03363195 0.03364709 0.03372298
0.03376659 0.03387350 0.03392673 0.03398593
0.03409259 0.03410016 0.03418899 0.03425591
0.03432499 0.03446289 0.03450962 0.03453807
0.03470348 0.03478285 0.03503226 0.03617054
0.03621558 0.03628568 0.03643084 0.03660231
0.03663199 0.03667625 0.03673628 0.03674482
0.03684346 0.03689758 0.03698309 0.03705188
0.03708956 0.03712507 0.03742193 0.03749436
0.03755731 0.03766691 0.03780611 0.03784920
0.03793483 0.03810140 0.03819596 0.04626848
0.04649598 0.04673802 0.04689913 0.04706690
0.04737483 0.04758559 0.04792570 0.04939285
0.04948344 0.04968122 0.05014979 0.05022468
0.05043632 0.05051446 0.05071680 0.05075297
0.05082883 0.05090695 0.05111575 0.05333046
0.05336699 0.05360051 0.05383657 0.05418139
0.05422984 0.05445453 0.05450169 0.05456350
0.05464253 0.05473052 0.05481202 0.05739892
0.05767958 0.05808052 0.05971662 0.06017482
0.06028026 0.06066989 0.06093214 0.06107773
0.06121815 0.06125183 0.06142780 0.06154025
0.06163702 0.06168418 0.06181585 0.06198795
0.06200014 0.06203087 0.06212731 0.06248213
0.06253187 0.06282111 0.06287670 0.06296892
0.06310769 0.06319945 0.06328676 0.06339714
0.06361978 0.06456230 0.06461586 0.06472752
0.06474642 0.06478226 0.06491345 0.06494043
0.06499922 0.06518423 0.06522846 0.06527434
0.06536203 0.06538940 0.06544459 0.06548515
0.06551367 0.06566566 0.06571567 0.06579915
0.06582441 0.06588758 0.06593180 0.06601895
0.06604760 0.06609557 0.06613625 0.06619293
0.06624498 0.06628804 0.06634434 0.06639337
0.06643522 0.06647649 0.06649983 0.06653267
0.06666415 0.06668646 0.06673049 0.06677124
0.06706941 0.06716465 0.06722419 0.06727335
0.06734374 0.06753528 0.06760385 0.06766337
0.06785459 0.06834697 0.06839476 0.06842467
0.06862916 0.06871754 0.06881316 0.06884452
0.06888886 0.06892197 0.06898476 0.06899611
0.06907166 0.06908752 0.06911909 0.06920074
0.06925903 0.06932561 0.06936120 0.06940155
0.06942330 0.06950511 0.06952781 0.06956287
0.06964384 0.08517321 0.08539278 0.08573600
0.08708964 0.08745803 0.08758583 0.08881245
0.08901661 0.08942889 0.08962146 0.08991949
0.08999004 0.09007472 0.09009659 0.09015994
0.09018828 0.09029471 0.09036011 0.09042838
0.09043860 0.09050383 0.09062468 0.09064402
0.09083154 0.09089519 0.09091384 0.09103293
0.09106863 0.09112818 0.09116628 0.09122152
0.09129648 0.09133420 0.09143424 0.09149259
0.09161317 0.09179847 0.09184428 0.09189318
0.09196444 0.09207056 0.09213090 0.09215954
0.09218016 0.09223555 0.09230644 0.09236225
0.09237207 0.09247464 0.09256189 0.09268684
0.09273854 0.09279944 0.09290815 0.09301566
0.09312969 0.09326464 0.09336012 0.09347044
0.09360909 0.09364689 0.09378252 0.09391448
0.09407078 0.09413041 0.09431299 0.09498467
0.09514780 0.09529589 0.09578371 0.09604398
0.09615228 0.09623845 0.09635116 0.09640743
0.09652879 0.09656660 0.09661380 0.09665684
0.09672632 0.09674586 0.09679723 0.09686520
0.09694455 0.09703115 0.09711028 0.09717820
0.09734015 0.09739373 0.09750469 0.09755327
0.09759246 0.09779489 0.09783448 0.09792670
0.09797703 0.09805139 0.09809786 0.09818342
0.09823035 0.09845738 0.09854795 0.10017798
0.10021130 0.10049564 0.10061801 0.10067053
0.10083704 0.10091853 0.10118195 0.10124043
0.10127479 0.10150697 0.10154768 0.10166788
0.10174539 0.10177810 0.10184669 0.10194240
0.10213745 0.10228857 0.10248877 0.10257202
0.10261152 0.10271007 0.10283230 0.10299761
0.10305396 0.10312764 0.10315600 0.10325644
0.10343732 0.10362550 0.10367429 0.10375192
0.10380310 0.10395084 0.10408395 0.10946046
0.10952512 0.10967739 0.10979626 0.10987914
0.10998463 0.11005665 0.11025353 0.11040034
0.11048249 0.11057684 0.11063288 0.11079991
0.11091498 0.11112945 0.11141009 0.11152521
0.11174942 0.11189633 0.11201747 0.11209569
0.11223541 0.11239507 0.11247097 0.11262167
0.11266607 0.11272951 0.11274937 0.11280878
0.11289130 0.11292622 0.11295802 0.11303497
0.11310577 0.11315975 0.11317658 0.11323173
0.11328136 0.11335063 0.11340807 0.11356977
0.11364292 0.11369190 0.11374874 0.11389173
0.11391859 0.11400066 0.11410658 0.12134211
0.12152887 0.12154620 0.12197789 0.12212168
0.12242438 0.12251431 0.12262285 0.12267722
0.12279676 0.12287388 0.12310944 0.12321148
0.12327736 0.12349128 0.12393185 0.12404546
0.12420108 0.12438874 0.12450476 0.12457019
0.12459501 0.12470752 0.12477914 0.12483029
0.12495178 0.12498976 0.12509230 0.12516597
0.12523184 0.12530110 0.12546721 0.12556923
0.12564432 0.12569465 0.12576193 0.13111864
0.13117394 0.13122174 0.13148803 0.13153338
0.13173645 0.13218680 0.13226254 0.13239563
0.13247486 0.13254190 0.13262794 0.13263986
0.13296506 0.13303904 0.13306321 0.13318094
0.13321233 0.13328879 0.13338825 0.13349999
0.13368964 0.13382631 0.13386909 0.13399645
0.13405832 0.13408830 0.13423865 0.13431540
0.13435593 0.13449389 0.13456885 0.13470739
0.13484462 0.13508134 0.13530349 0.13815796
0.13849781 0.13868562 0.13870497 0.13891028
0.13898894 0.13907818 0.13914685 0.13927251
0.13934513 0.13942723 0.13955734 0.13973473
0.13976186 0.13986791 0.13998909 0.14013930
0.14025640 0.14029317 0.14036384 0.14049877
0.14060074 0.14071216 0.14074933 0.14186977
0.14203932 0.14228834 0.14235434 0.14239841
0.14241049 0.14268215 0.14282037 0.14301175
0.14306949 0.14311511 0.14323436 0.14352590
0.14386809 0.14391458 0.14399915 0.14434344
0.14445090 0.14466611 0.14475271 0.14486129
0.14506026 0.14510442 0.14518704 0.14526409
0.14538259 0.14561696 0.14569663 0.14583465
0.14595062 0.14628728 0.14631632 0.14639954
0.14645436 0.14669024 0.14677388 0.14686312
0.14715939 0.14722547 0.14728890 0.14744173
0.14747762 0.14776094 0.14808712 0.14811445
0.14871554 0.14899101 0.14912747 0.14969997
0.14979304 0.16110728 0.16129897 0.16148906
0.16162932 0.16177067 0.16185375 0.16197445
0.16215556 0.16254993 0.16296581 0.16306720
0.16315608 0.16339481 0.16346067 0.16353896
0.16370036 0.16387193 0.16395671 0.16416858
0.16422806 0.16440220 0.16443645 0.16457531
0.16484513 0.16492156 0.16548287 0.16609204
0.16629949 0.18036073 0.18061651 0.18104109
0.18110319 0.18119859 0.18125977 0.18129693
0.18144495 0.18155866 0.18166827 0.18208353
0.18211815 0.19112589 0.19201698 0.19297538
0.21787430
Fermi Energy [eV] : 5.928661
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.26688988 -0.24645830 -0.23759737 -0.23756294
-0.23753920 -0.23742524 -0.23738697 -0.23512365
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-0.20049127 -0.19995083 -0.19989101 -0.19978760
-0.19962864 -0.19944262 -0.19914856 -0.19891234
-0.19885892 -0.19876480 -0.19861099 -0.19854489
-0.19837893 -0.19833377 -0.19812462 -0.19810967
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-0.19155070 -0.19145825 -0.19074038 -0.19069516
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-0.14224926 -0.14220920 -0.14218766 -0.14213457
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-0.14145504 -0.14142681 -0.14135789 -0.14109772
-0.14104275 -0.14087387 -0.14061004 -0.13514012
-0.13424530 -0.13421637 -0.13404969 -0.13386950
-0.13376355 -0.13357929 -0.13351795 -0.13347600
-0.13335686 -0.13324071 -0.13311504 -0.13301816
-0.13282223 -0.13264256 -0.13260609 -0.13259472
-0.13253147 -0.13238099 -0.13231680 -0.13218122
-0.13178768 -0.13154317 -0.13136463 -0.11305991
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-0.11100076 -0.11083942 -0.11058063 -0.11055083
-0.11029916 -0.10974934 -0.10962793 -0.10028392
-0.09755234 -0.09722120 -0.09627796 -0.09569083
-0.09564120 -0.09442947 -0.09426148 -0.09406478
-0.09380283 -0.09349832 -0.09340657 -0.09326679
-0.09308404 -0.09297919 -0.09284452 -0.09265452
-0.09263889 -0.09249160 -0.09239488 -0.09229583
-0.09226227 -0.09219394 -0.09202394 -0.09176311
-0.09152026 -0.09135166 -0.09126085 -0.09112980
-0.09072283 -0.09024466 -0.09010590 -0.08965774
-0.08963464 -0.08938411 -0.08922808 -0.08920412
-0.08906380 -0.08887459 -0.08873129 -0.08836442
-0.08820354 -0.07543539 -0.07474978 -0.07446473
-0.07444859 -0.07430298 -0.07407020 -0.07395611
-0.07367547 -0.07355682 -0.07343199 -0.07324761
-0.07289314 -0.06583898 -0.06471504 -0.06432797
-0.06390280 -0.06216227 -0.05976907 -0.05944339
-0.05936401 -0.05882027 -0.05872700 -0.05869460
-0.05858662 -0.05842821 -0.05833056 -0.05816468
-0.05814369 -0.05808300 -0.05763529 -0.05761155
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-0.04279512 -0.04274739 -0.04261800 -0.04257774
-0.04252326 -0.04249773 -0.04247993 -0.04244292
-0.04238596 -0.04226431 -0.04220534 -0.04214669
-0.04196883 -0.04192717 -0.04183005 -0.04177186
-0.04171827 -0.04167468 -0.04140739 -0.04135096
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-0.04024879 -0.02939203 -0.02876214 -0.02861778
-0.02857519 -0.02843469 -0.02820078 -0.02809161
-0.02791850 -0.02784890 -0.02770835 -0.02757721
-0.02752365 -0.02747557 -0.02741018 -0.02738356
-0.02734170 -0.02730040 -0.02719040 -0.02713343
-0.02707651 -0.02703278 -0.02647758 -0.02642905
-0.02641094 -0.01989761 -0.01956020 -0.01946711
-0.01940969 -0.01938296 -0.01913146 -0.01102655
-0.01086206 -0.01047898 -0.01039949 -0.01013293
-0.00996983 -0.00987616 -0.00966914 -0.00964846
-0.00909705 -0.00893009 -0.00889373 -0.00415811
-0.00381707 -0.00349029 -0.00329230 -0.00323824
-0.00320094 -0.00315340 -0.00309210 -0.00289320
-0.00286802 -0.00277035 -0.00268322 -0.00247669
-0.00223982 -0.00220658 -0.00210497 -0.00203153
-0.00198106 -0.00193682 -0.00177473 -0.00125942
-0.00115652 -0.00109220 -0.00077663 0.03079233
0.03117011 0.03158607 0.03181384 0.03207142
0.03220847 0.03230337 0.03233198 0.03238420
0.03316756 0.03325180 0.03330493 0.03334028
0.03338976 0.03343815 0.03352868 0.03357314
0.03358720 0.03370263 0.03371092 0.03378899
0.03383067 0.03393728 0.03399379 0.03405748
0.03415100 0.03417226 0.03424699 0.03432943
0.03439204 0.03454170 0.03458725 0.03462556
0.03477996 0.03485303 0.03509622 0.03625791
0.03629510 0.03637763 0.03652270 0.03668537
0.03671874 0.03676129 0.03682829 0.03683719
0.03694163 0.03697514 0.03708103 0.03713954
0.03717933 0.03721352 0.03752468 0.03759256
0.03765272 0.03774924 0.03790865 0.03794054
0.03801884 0.03818874 0.03828390 0.04634650
0.04657670 0.04681170 0.04696403 0.04714619
0.04744130 0.04764812 0.04799038 0.04948853
0.04958375 0.04978557 0.05023882 0.05030632
0.05052003 0.05062221 0.05080361 0.05083728
0.05093206 0.05100038 0.05119469 0.05340621
0.05345697 0.05370581 0.05392274 0.05426516
0.05433578 0.05453546 0.05458073 0.05466674
0.05474740 0.05480980 0.05490447 0.05748949
0.05775332 0.05818003 0.05980064 0.06026392
0.06035391 0.06077006 0.06101296 0.06114323
0.06128533 0.06132150 0.06150257 0.06162633
0.06173761 0.06177191 0.06188924 0.06205355
0.06207584 0.06209877 0.06220981 0.06255869
0.06259479 0.06289630 0.06297209 0.06304865
0.06318356 0.06327846 0.06335540 0.06349221
0.06371147 0.06463070 0.06469059 0.06480670
0.06482104 0.06485700 0.06498892 0.06501664
0.06507885 0.06526581 0.06530733 0.06534699
0.06544834 0.06546272 0.06551514 0.06555683
0.06558498 0.06574935 0.06580177 0.06588062
0.06590781 0.06597024 0.06601622 0.06610368
0.06613508 0.06617636 0.06622522 0.06628706
0.06631910 0.06637207 0.06642718 0.06649149
0.06651934 0.06655799 0.06658285 0.06661484
0.06673898 0.06676437 0.06680667 0.06684752
0.06714225 0.06724775 0.06729461 0.06736091
0.06743928 0.06761526 0.06769278 0.06774532
0.06792857 0.06843286 0.06846898 0.06850551
0.06871951 0.06880240 0.06889614 0.06893061
0.06898074 0.06900653 0.06906859 0.06907582
0.06916002 0.06916555 0.06919604 0.06928354
0.06934709 0.06940115 0.06944159 0.06948613
0.06949916 0.06958013 0.06960712 0.06964393
0.06971196 0.08524396 0.08545531 0.08581580
0.08714751 0.08752974 0.08767612 0.08888711
0.08907395 0.08949868 0.08969748 0.08999135
0.09006840 0.09014612 0.09017029 0.09023722
0.09025924 0.09037978 0.09043394 0.09050133
0.09051680 0.09057843 0.09069421 0.09071609
0.09090201 0.09097163 0.09098546 0.09110878
0.09114560 0.09120465 0.09124101 0.09129755
0.09137577 0.09140486 0.09150953 0.09157106
0.09169523 0.09186016 0.09191114 0.09196066
0.09203914 0.09214280 0.09219998 0.09223188
0.09224936 0.09230234 0.09237492 0.09243020
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0.09320383 0.09334723 0.09344803 0.09354946
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0.09804966 0.09813285 0.09816393 0.09825082
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0.10386954 0.10401389 0.10414652 0.10951845
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0.11054670 0.11063240 0.11068949 0.11086503
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0.11317809 0.11322330 0.11324030 0.11329069
0.11334173 0.11341471 0.11347159 0.11363333
0.11371700 0.11374963 0.11381518 0.11395702
0.11397842 0.11405907 0.11417365 0.12141547
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0.12247537 0.12256766 0.12268381 0.12273375
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0.12333971 0.12355553 0.12399533 0.12411121
0.12427650 0.12446547 0.12456654 0.12463240
0.12466349 0.12476863 0.12484895 0.12489494
0.12502114 0.12505099 0.12515609 0.12522366
0.12529936 0.12535748 0.12553408 0.12562850
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0.13374275 0.13388907 0.13392340 0.13405713
0.13410207 0.13414332 0.13430433 0.13437372
0.13441449 0.13455376 0.13463180 0.13477325
0.13490584 0.13513930 0.13536391 0.13821138
0.13855018 0.13874315 0.13876146 0.13896419
0.13904557 0.13912870 0.13920234 0.13933143
0.13940420 0.13948617 0.13961172 0.13979278
0.13981786 0.13992527 0.14004613 0.14019121
0.14031690 0.14035174 0.14042824 0.14055431
0.14065332 0.14076186 0.14079893 0.14191530
0.14208365 0.14233231 0.14240556 0.14243795
0.14246352 0.14273186 0.14286849 0.14306015
0.14312288 0.14316874 0.14329347 0.14357041
0.14392719 0.14396433 0.14406786 0.14439274
0.14450237 0.14471013 0.14479037 0.14490908
0.14511299 0.14514750 0.14523543 0.14531110
0.14542971 0.14566332 0.14574880 0.14589048
0.14599448 0.14634221 0.14637932 0.14644897
0.14651390 0.14674353 0.14682856 0.14692013
0.14721951 0.14727614 0.14734794 0.14749648
0.14753119 0.14781916 0.14814092 0.14814647
0.14876384 0.14904190 0.14916877 0.14977358
0.14984369 0.16114601 0.16134321 0.16155694
0.16168394 0.16181698 0.16191234 0.16202294
0.16221501 0.16259572 0.16299928 0.16311231
0.16321727 0.16344521 0.16351117 0.16360133
0.16375596 0.16391641 0.16402322 0.16421956
0.16426710 0.16446105 0.16448253 0.16461036
0.16490458 0.16496454 0.16554557 0.16613247
0.16634947 0.18042546 0.18064709 0.18109551
0.18116724 0.18125002 0.18130928 0.18140651
0.18150297 0.18161362 0.18172065 0.18212738
0.18222304 0.19125011 0.19259501 0.19328097
Fermi Energy [eV] : 5.259443
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21516059 0.21603380 0.21621733 0.21626317
0.21647174 0.21696449 0.21965736 0.22008502
0.22033840 0.22056274 0.22099622 0.23356443
0.23494145 0.23495198 0.23501375 0.23580474
0.23585623 0.23652093 0.23668318 0.23697206
0.23715266 0.23782169 0.23795740 0.23802424
0.23819093 0.23837798 0.23847773 0.23852488
0.23891754 0.24709507 0.24804256 0.24834746
0.24861121 0.24872119 0.24878182 0.24889804
0.24896722 0.24900903 0.24907699 0.24931802
0.24940303 0.24955977 0.24970718 0.24971109
0.24976922 0.24981663 0.24993722 0.25000851
0.25022757 0.25028468 0.25033251 0.25051126
0.25063803 0.25072532 0.25104122 0.25110529
0.25151728 0.25170123 0.25227210 0.25246004
0.25247709 0.25275861 0.25298392 0.26130385
0.26446785 0.26459137 0.26467010 0.26473676
0.26485603 0.26492141 0.26497412 0.26500958
0.26504497 0.26510441 0.26517469 0.26520471
0.26531878 0.26533143 0.26540108 0.26542976
0.26548099 0.26552651 0.26562949 0.26568907
0.26578669 0.26614245 0.26627068 0.26639024
0.26651808 0.26678053 0.26693224 0.26698345
0.26706626 0.26709390 0.26711317 0.26717795
0.26719157 0.26725375 0.26735956 0.26743678
0.26745628 0.26752368 0.26755785 0.26761382
0.26763767 0.26770962 0.26779298 0.26787705
0.26790652 0.26792920 0.26794282 0.26798725
0.26801685 0.26810801 0.26815670 0.26822830
0.26835261 0.26837675 0.26849639 0.26858074
0.26860796 0.26865419 0.26867194 0.26869848
0.26874541 0.27381124 0.27529630 0.27546549
0.27559910 0.27572054 0.27592217 0.27606227
0.27611131 0.27620125 0.27627091 0.27636039
0.27642481 0.27656630 0.27661158 0.27667740
0.27684856 0.27690567 0.27700403 0.27708704
0.27712673 0.27726726 0.27729847 0.27747180
0.27769695 0.27781253 0.27839397 0.27867043
0.27869734 0.27880610 0.27912361 0.27919232
0.27944620 0.27983167 0.27995301 0.27997979
0.28007452 0.28012865 0.28027764 0.28033239
0.28038772 0.28045647 0.28055621 0.28058122
0.28070806 0.28078582 0.28097515 0.28113261
0.28118414 0.28271375 0.28302991 0.28309365
0.28320436 0.28326346 0.28336555 0.28339148
0.28344040 0.28352955 0.28356355 0.28368071
0.28373982 0.28378449 0.28381410 0.28384374
0.28389532 0.28396782 0.28406628 0.28407706
0.28413377 0.28422618 0.28423552 0.28432753
0.28439098 0.28444790 0.28447965 0.28451634
0.28455119 0.28460357 0.28467993 0.28482042
0.28488611 0.28499089 0.28504589 0.28517722
0.28538613 0.28741098 0.28781969 0.28832616
0.29251856 0.29369525 0.29406590 0.29412884
0.29424407 0.29440696 0.29445962 0.29462005
0.29469131 0.29477163 0.29493447 0.29499436
0.29508671 0.29519446 0.29531743 0.29536603
0.29549747 0.29555904 0.29565636 0.29573505
0.29582889 0.29591139 0.29597105 0.29603122
0.29827387 0.29842078 0.29871414 0.29885675
0.29951408 0.29962175 0.29973479 0.29981090
0.29985871 0.29993817 0.30000843 0.30005026
0.30015441 0.30020585 0.30033710 0.30056516
0.30071713 0.30076707 0.30081919 0.30098232
0.30105162 0.30153770 0.30155191 0.30183251
0.30275724 0.30356473 0.30371063 0.30399314
0.30414255 0.30432182 0.30441537 0.30568918
0.30572785 0.30576501 0.30586547 0.30610038
0.30623102 0.30625159 0.30638909 0.30642001
0.30646042 0.30657470 0.30665913 0.30670377
0.30673636 0.30678962 0.30683925 0.30691340
0.30694027 0.30697433 0.30702365 0.30711836
0.30722050 0.30733997 0.30738564 0.30742760
0.30753377 0.30766103 0.30770201 0.30780673
0.30793952 0.30804999 0.30808495 0.30861347
0.30885092 0.30903667 0.30926179 0.30933991
0.30940070 0.30942376 0.30951532 0.30953659
0.30975081 0.30992084 0.31010156 0.31025624
0.31063334 0.31074850 0.31081803 0.31082765
0.31094790 0.31100180 0.31111179 0.31119744
0.31132550 0.31144473 0.31158281 0.31159886
0.31172901 0.31176402 0.31182112 0.31192581
0.31199320 0.31202159 0.31210372 0.31226647
0.31571870 0.31602020 0.31609316 0.31614825
0.31651392 0.31671460 0.31674851 0.31676090
0.31683680 0.31694257 0.31708157 0.31716728
0.31730142 0.31733852 0.31745028 0.31753298
0.31757094 0.31793430 0.31794510 0.31808032
0.31809133 0.31811916 0.31827802 0.31842179
0.31868575 0.31875672 0.31893354 0.32160572
0.32181477 0.32221647 0.32231979 0.32244389
0.32245708 0.32262496 0.32313006 0.32317176
0.32336307 0.32341244 0.32353292 0.32361576
0.32410631 0.32446009 0.32447635 0.32597514
0.32685138 0.32693427 0.32703878 0.32710159
0.32718334 0.32731685 0.32743830 0.32751866
0.32759754 0.32764084 0.32771260 0.32773216
0.32776929 0.32781704 0.32788351 0.32792376
0.32798278 0.32803211 0.32805798 0.32811906
0.32815914 0.32824028 0.32828217 0.32833888
0.32842647 0.32862070 0.32882811 0.32887358
0.32899073 0.32907144 0.32913355 0.32921613
0.32927955 0.32933693 0.32945382 0.32952737
0.32956877 0.32958934 0.32968165 0.32974104
0.32984720 0.32989048 0.32994196 0.33004595
0.33012377 0.33013892 0.33044877 0.33052866
0.33056452 0.33059022 0.33066978 0.33072864
0.33084723 0.33096607 0.33106640 0.33117899
0.33119228 0.33123378 0.33134762 0.33642558
0.33647957 0.33653322 0.33671597 0.33675178
0.33683559 0.33696946 0.33725863 0.33734632
0.33747258 0.33754537 0.33763500 0.33766015
0.33785254 0.33800617 0.33810464 0.33822887
0.33842458 0.33846573 0.33855488 0.33894117
0.33898486 0.33905607 0.33909991 0.33912720
0.33916164 0.33919384 0.33949543 0.33955803
0.33961362 0.33965677 0.33968956 0.33974963
0.33985084 0.34000650 0.34005127 0.34012201
0.34018058 0.34027139 0.34031103 0.34046971
0.34055524 0.34076039 0.34082005 0.34098499
0.34137710 0.34155472 0.34170256 0.35084883
0.35086519 0.35119663 0.35125524 0.35131479
0.35136709 0.35139297 0.35142160 0.35150125
0.35151624 0.35179491 0.35186771 0.35346843
0.35358542 0.35368951 0.35396254 0.35405400
0.35420397 0.35439144 0.35458165 0.35470026
0.35480198 0.35492169 0.35534828 0.35545441
0.35639603 0.35643858 0.35650076 0.35661597
0.35674183 0.35677574 0.35687425 0.35697547
0.35741782 0.35754730 0.35762632 0.35772297
0.35777552 0.35785204 0.35793833 0.35819933
0.35828207 0.35828869 0.35838296 0.35839415
0.35843676 0.35856688 0.35891822 0.35898743
0.35924584 0.35934345 0.35940350 0.35945838
0.35965206 0.35971515 0.35978301 0.35981898
0.35989838 0.35993386 0.36000907 0.36013240
0.36029087 0.36032524 0.36035496 0.36040036
0.36048160 0.36051036 0.36062014 0.36075247
0.36082524 0.36093329 0.36111051 0.36126360
0.36136611 0.36183841 0.36216429 0.36250144
0.36270110 0.36283798 0.36302941 0.36312139
0.36313686 0.36316194 0.36321503 0.36335090
0.36337779 0.36346110 0.36369043 0.36378061
0.36379775 0.36392589 0.36395667 0.36407112
0.36412976 0.36422345 0.36428859 0.36442390
0.36445193 0.36448773 0.36455510 0.36467853
0.36471671 0.36473399 0.36503542 0.36504178
0.36517120 0.36524324 0.36533789 0.36536931
0.36540054 0.36560700 0.36563972 0.36569402
0.36572839 0.36578568 0.36581559 0.36593862
0.36608602 0.36613503 0.36620779 0.36635471
0.36643501 0.36654906 0.36664443 0.36673027
0.36692359 0.37106684 0.37110603 0.37122976
0.37136816 0.37157745 0.37166854 0.37180947
0.37193326 0.37216904 0.37226154 0.37248919
0.37318568 0.38257248 0.38287809 0.38291993
0.38300159 0.38354440 0.38359499 0.38364838
0.38369457 0.38380365 0.38408211 0.38411631
0.38431814 0.38435713 0.38448297 0.38451825
0.38461659 0.38473010 0.38500325 0.38504109
0.38518525 0.38534456 0.38576971 0.38583044
0.38603979 0.39365049 0.39368663 0.39370741
0.39378469 0.39393368 0.39398963 0.39414092
0.39425090 0.39433581 0.39439704 0.39441954
0.39445844 0.39449122 0.39451884 0.39457833
0.39511850 0.39522537 0.39527997 0.39538564
0.39547071 0.39550110 0.39562461 0.39564202
0.39580463 0.39622473 0.39627257 0.39657331
0.39690371 0.39702966 0.39706865 0.39736122
0.39747817 0.39760944 0.39762051 0.39773599
0.39780248 0.39780926 0.39787016 0.39791996
0.39802771 0.39811253 0.39847348 0.39853036
0.39861078 0.39866776 0.39879934 0.39885836
0.39976834 0.40357910 0.40435098 0.40448053
0.40458324 0.40519345 0.40544653 0.40565438
0.40578600 0.40588012 0.40595553 0.40599902
0.40626518 0.40635268 0.40636211 0.40641595
0.40650807 0.40658585 0.40661484 0.40668853
0.40678966 0.40689070 0.40692490 0.40700007
0.40702097 0.40703660 0.40709785 0.40716352
0.40724445 0.40727151 0.40732047 0.40746341
0.40750756 0.40756927 0.40764182 0.40767681
0.40775017 0.40781148 0.40784224 0.40790857
0.40796273 0.40799429 0.40804700 0.40811408
0.40814926 0.40815934 0.40822018 0.40833086
0.40834574 0.40848936 0.40851877 0.40862001
0.40877664 0.40884400 0.40891140 0.40901815
0.40909332 0.40915732 0.40927182 0.40930094
0.40937755 0.40946651 0.40957970 0.40963738
0.40969770 0.40972634 0.40978817 0.40983705
0.40989082 0.41002779 0.41013469 0.41017429
0.41022563 0.41030569 0.41038189 0.41045847
0.41055199 0.41056539 0.41073543 0.41083506
0.41100556 0.41120599 0.41137610 0.41144776
0.41149073 0.41156853 0.41158962 0.41176175
0.41196430 0.41200688 0.41209505 0.41230418
0.41253285 0.41285637 0.41289751 0.41308310
0.41315471 0.41426579 0.41440455 0.41443858
0.41452626 0.41463310 0.41467572 0.41482703
0.41487170 0.41496035 0.41498401 0.41515052
0.41526125 0.41553444 0.41561592 0.41568169
0.41580186 0.41608711 0.41614150 0.41618365
0.41645853 0.41659946 0.41676781 0.41694568
0.41713521 0.41718874 0.41731346 0.41735422
0.41741750 0.41751586 0.41756962 0.41764510
0.41767384 0.41783143 0.41789859 0.41800246
0.41805635 0.41812504 0.41819710 0.41826562
0.41834185 0.41847784 0.41853948 0.41872210
0.41882037 0.41889445 0.41903915 0.41942891
0.41969137 0.43277480 0.43324195 0.43330770
0.43353379 0.43404874 0.43428096 0.43434119
0.43440087 0.43450054 0.43475860 0.43490001
0.43496698 0.45041730 0.45045606 0.45052374
0.45134466 0.45139411 0.45150413 0.45184942
0.45188304 0.45191344 0.45198975 0.45202548
0.45205616 0.45331817 0.45340954 0.45356518
0.45365916 0.45375643 0.45390997 0.45392067
0.45416211 0.45428867 0.45469565 0.45478431
0.45482098 0.45491370 0.45535463 0.45562771
0.45569564 0.45577421 0.45602279 0.45604084
0.45605382 0.45611770 0.45619929 0.45671075
0.45681066 0.45686324 0.45779764 0.46596930
0.46619491 0.46630936 0.46636788 0.46652178
0.46654307 0.46662466 0.46663396 0.46674031
0.46680941 0.46687168 0.46695569 0.46705465
0.46720234 0.46723936 0.46742494 0.46745677
0.46761937 0.46774548 0.46775368 0.46788305
0.46799878 0.46809239 0.46816899 0.47093432
0.47113653 0.47122161 0.47126463 0.47130485
0.47134036 0.47149686 0.47153470 0.47162582
0.47166357 0.47170584 0.47181229 0.47197091
0.47219477 0.47223500 0.47225813 0.47234535
0.47237787 0.47241395 0.47244666 0.47250082
0.47258390 0.47261866 0.47288442 0.47507939
0.47513158 0.47531144 0.47539403 0.47552466
0.47556895 0.47558495 0.47578478 0.47633084
0.47649933 0.47662827 0.47695069 0.48308017
0.48328651 0.48340593 0.48453264 0.48458595
0.48462768 0.48472454 0.48476886 0.48485392
0.48489009 0.48494457 0.48501685 0.48519244
0.48523458 0.48526513 0.48531383 0.48538433
0.48540272 0.48555325 0.48557842 0.48571582
0.48573722 0.48583965 0.48603773 0.48610550
0.48623687 0.48627843 0.48631791 0.48645734
0.48665663 0.48668630 0.48679503 0.48687694
0.48693585 0.48696821 0.48707890 0.48712905
0.48721552 0.48725392 0.48735568 0.48742026
0.48757863 0.48760613 0.48805251 0.48816625
0.48834813 0.48844070 0.48850036 0.48856053
0.48914274 0.48919505 0.48926991 0.48930334
0.48935465 0.48938625 0.48946910 0.48956719
0.48975204 0.48981291 0.48983888 0.48988492
0.49001236 0.49006837 0.49044226 0.49125689
0.49128812 0.49147355 0.49182743 0.49187181
0.49199895 0.49208782 0.49224130 0.49231161
0.49238739 0.49243079 0.49247147 0.49257537
0.49262766 0.49270062 0.49270724 0.49274675
0.49281155 0.49283718 0.49292307 0.49298819
0.49300568 0.49307116 0.49316225 0.49322433
0.49323648 0.49328770 0.49333139 0.49342577
0.49347806 0.49357798 0.49363926 0.49370654
0.49371851 0.49377936 0.49386500 0.49391135
0.49405296 0.49406742 0.49416706 0.49421281
0.49427418 0.49436869 0.49457175 0.49472705
0.49477981 0.49481243 0.49490025 0.49498182
0.49500977 0.49510525 0.49515089 0.49524067
0.49528206 0.49531055 0.49547289 0.49551452
0.49564696 0.49573253 0.49587214 0.49677879
0.49688546 0.49704274 0.49745048 0.49762229
0.49768920 0.49770602 0.49783849 0.49790314
0.49791231 0.49794533 0.49804808 0.49821878
0.49846996 0.49878368 0.49960601 0.49963690
0.49967941 0.50060613 0.50068424 0.50263511
0.50272931 0.50280434 0.50282805 0.50288653
0.50295270 0.50306650 0.50315569 0.50324205
0.50338432 0.50341531 0.50345502 0.50351512
0.50394453 0.50400179 0.50407051 0.50418955
0.50427264 0.50430408 0.50436030 0.50441821
0.50446195 0.50454078 0.50459818 0.50533596
0.50541611 0.50544733 0.50551590 0.50558841
0.50561597 0.50565483 0.50565858 0.50571620
0.50593700 0.50601715 0.50605380 0.51311742
0.51314207 0.51326605 0.51337664 0.51360961
0.51383569 0.51398498 0.51399627 0.51410397
0.51422589 0.51438246 0.51442590 0.51463338
0.51469040 0.51474153 0.51479176 0.51489255
0.51503133 0.51505970 0.51513234 0.51526869
0.51537122 0.51541046 0.51543060 0.51548734
0.51550277 0.51562069 0.51565361 0.51572703
0.51576658 0.51585969 0.51600381 0.51609474
0.51618047 0.51621960 0.51626589 0.51632212
0.51656365 0.51673555 0.51683814 0.51698093
0.51720529 0.51919444 0.51950651 0.51971486
0.51987747 0.51999982 0.52024482 0.52031790
0.52044380 0.52044617 0.52065470 0.52072418
0.52087402 0.52102276 0.52104304 0.52116134
0.52124748 0.52154177 0.52164379 0.52176931
0.52222645 0.52247486 0.52274066 0.52287691
0.52312110 0.53664049 0.53678902 0.53696126
0.53703789 0.53711515 0.53716851 0.53751956
0.53811341 0.53819897 0.53823896 0.53842882
0.53853886 0.55800317 0.55809910 0.55846423
0.55889228 0.55923426 0.55930916 0.55945012
0.55955750 0.55966934 0.55981860 0.55982828
0.55995707 0.56002511 0.56009858 0.56034363
0.56057503 0.56063352 0.56074965 0.56079870
0.56100131 0.56112676 0.56132084 0.56132372
0.56148669 0.56161062 0.56171801 0.56179966
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3.41169377 3.41173038 3.41174315 3.41181282
3.41182963 3.41185950 3.41188370 3.41194484
3.41199970 3.41202023 3.41204426 3.41208020
3.41211927 3.41213502 3.41215150 3.41221119
3.41224342 3.41233623 3.41234677 3.41238685
3.41242546 3.41245682 3.41247507 3.41252803
3.41255743 3.41257448 3.41261447 3.41265456
3.41270348 3.41272152 3.41278473 3.41295816
3.41300726 3.41308399 3.41310173 3.41315640
3.41319714 3.41325061 3.41346247 3.41358989
3.41364720 3.41368950 3.41372529 3.41374975
3.41392716 3.41405429 3.41411174 3.41413447
3.41417161 3.41421252 3.41426168 3.41429724
3.41434055 3.41453689 3.41460382 3.41465282
3.41470875 3.41476991 3.41481830 3.41484498
3.41488142 3.41498710 3.41500182 3.41505576
3.41513075 3.41520225 3.41523662 3.41529923
3.41533996 3.41538994 3.41544984 3.41549202
3.41553912 3.41573904 3.41584765 3.41588348
3.41592625 3.41597351 3.41599902 3.41610545
3.41613883 3.41619762 3.41623691 3.41625612
3.41626685 3.41631111 3.41633644 3.41640317
3.41645082 3.41646310 3.41647590 3.41650498
3.41652307 3.41654814 3.41659366 3.41665301
3.41667595 3.41672670 3.41676294 3.41681604
3.41684110 3.41694848 3.41699564 3.41701539
3.41703190 3.41707883 3.41712252 3.41716233
3.41720621 3.41727147 3.41730094 3.41736955
3.41742186 3.41744715 3.41749110 3.41762255
3.41767885 3.41771391 3.41783911 3.41784528
3.41791453 3.41793207 3.41796402 3.41800408
3.41804455 3.41814814 3.41816822 3.41822627
3.41825019 3.41827212 3.41834058 3.41838178
3.41842662 3.41849751 3.41855204 3.41858227
3.41860673 3.41863936 3.41867857 3.41872466
3.41876611 3.41880516 3.41883242 3.41885076
3.41885758 3.41887660 3.41894787 3.41898513
3.41901583 3.41902097 3.41906720 3.41909601
3.41911795 3.41914094 3.41915935 3.41917170
3.41921003 3.41924765 3.41928718 3.41929665
3.41933568 3.41936739 3.41940546 3.41945334
3.41947096 3.41947233 3.41951059 3.41955132
3.41958059 3.41959484 3.41967329 3.41970184
3.41976062 3.41976880 3.41982044 3.41982483
3.41985086 3.41985447 3.41990456 3.41991958
3.41995189 3.41999049 3.42001391 3.42003961
3.42006788 3.42008271 3.42009799 3.42013762
3.42016232 3.42020380 3.42021996 3.42022740
3.42025896 3.42028182 3.42032712 3.42034862
3.42036933 3.42041236 3.42043280 3.42044297
3.42051249 3.42055057 3.42055794 3.42058547
3.42061631 3.42062752 3.42066803 3.42074880
3.42077436 3.42087140 3.42095897 3.42097556
3.42100593 3.42107404 3.42115973 3.42120488
3.42122970 3.42128022 3.42131141 3.42135125
3.42137771 3.42143636 3.42146806 3.42153746
3.42154155 3.42160097 3.42166119 3.42168173
3.42171653 3.42183767 3.42186296 3.42191891
3.42193909 3.42198381 3.42199486 3.42203471
3.42205933 3.42208945 3.42210111 3.42213881
3.42215997 3.42219298 3.42224537 3.42226336
3.42227276 3.42229003 3.42231000 3.42232120
3.42234279 3.42237680 3.42239757 3.42241693
3.42243454 3.42244373 3.42245938 3.42248600
3.42249375 3.42252653 3.42254822 3.42255289
3.42257097 3.42259237 3.42260867 3.42263645
3.42266657 3.42268320 3.42269966 3.42270685
3.42272791 3.42273526 3.42277308 3.42282629
3.42286474 3.42288341 3.42290428 3.42295829
3.42297608 3.42301139 3.42304756 3.42308815
3.42315015 3.42316196 3.42319968 3.42322205
3.42326026 3.42329412 3.42338707 3.42344035
3.42348821 3.42351794 3.42355602 3.42365726
3.42370919 3.42372855 3.42380758 3.42384473
3.42385863 3.42394900 3.48155175
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21389338 0.21607569 0.21614526 0.21634330
0.21644818 0.21668803 0.21905999 0.21976318
0.22033190 0.22045762 0.22066230 0.22113908
0.23371131 0.23505040 0.23507624 0.23518614
0.23594689 0.23600287 0.23670502 0.23688137
0.23709586 0.23734931 0.23798728 0.23810237
0.23817302 0.23831045 0.23852145 0.23857443
0.23866291 0.23901809 0.24722709 0.24823881
0.24853302 0.24874570 0.24883075 0.24892378
0.24903616 0.24913641 0.24918344 0.24921512
0.24949770 0.24955072 0.24969659 0.24982932
0.24983569 0.24987460 0.24992346 0.25004217
0.25017890 0.25030735 0.25036770 0.25046276
0.25062253 0.25073709 0.25084866 0.25114166
0.25119786 0.25159118 0.25184615 0.25242595
0.25260072 0.25261281 0.25289881 0.25312479
0.26144039 0.26465530 0.26474472 0.26482298
0.26489382 0.26498392 0.26505686 0.26513142
0.26513417 0.26518147 0.26520879 0.26529755
0.26534581 0.26543058 0.26544646 0.26551782
0.26554242 0.26557745 0.26565216 0.26572565
0.26577649 0.26588990 0.26626385 0.26641247
0.26651696 0.26662023 0.26695522 0.26705718
0.26710734 0.26718544 0.26720425 0.26725660
0.26727587 0.26730684 0.26741089 0.26747692
0.26754162 0.26756668 0.26763503 0.26766021
0.26772716 0.26776685 0.26782385 0.26789707
0.26798328 0.26800511 0.26802561 0.26806261
0.26809673 0.26811258 0.26820750 0.26824893
0.26831908 0.26845573 0.26848320 0.26857468
0.26865576 0.26870671 0.26874354 0.26876349
0.26879407 0.26882727 0.27393591 0.27542332
0.27558492 0.27571446 0.27582599 0.27603465
0.27617320 0.27624631 0.27634495 0.27638692
0.27649463 0.27654273 0.27669972 0.27672353
0.27676629 0.27695518 0.27700716 0.27710121
0.27718096 0.27722329 0.27736785 0.27738838
0.27755520 0.27779615 0.27789506 0.27853639
0.27876530 0.27882251 0.27894081 0.27921389
0.27931775 0.27957017 0.27994716 0.28004144
0.28011976 0.28019289 0.28025180 0.28036337
0.28043652 0.28048852 0.28055597 0.28064044
0.28066893 0.28078815 0.28089280 0.28107819
0.28120944 0.28126554 0.28281735 0.28312746
0.28320816 0.28331301 0.28337506 0.28347392
0.28349879 0.28355627 0.28362530 0.28369385
0.28378677 0.28384634 0.28389421 0.28392875
0.28395342 0.28400356 0.28407979 0.28418657
0.28419588 0.28425193 0.28433989 0.28434814
0.28444530 0.28449947 0.28455597 0.28459404
0.28462016 0.28467539 0.28471278 0.28479092
0.28492813 0.28498526 0.28509226 0.28514145
0.28527916 0.28546835 0.28751301 0.28794435
0.28838720 0.29264899 0.29383660 0.29418831
0.29424537 0.29439528 0.29454993 0.29461523
0.29476577 0.29483499 0.29489608 0.29505616
0.29511694 0.29520402 0.29530624 0.29542481
0.29547217 0.29560851 0.29566721 0.29576579
0.29583987 0.29592092 0.29600117 0.29606008
0.29611985 0.29843431 0.29857110 0.29882042
0.29896717 0.29967176 0.29975585 0.29986258
0.29996695 0.29998050 0.30004337 0.30012084
0.30015100 0.30025359 0.30030379 0.30043248
0.30067686 0.30082204 0.30088223 0.30092094
0.30108255 0.30115505 0.30163267 0.30165521
0.30192359 0.30285156 0.30367293 0.30383270
0.30407290 0.30425646 0.30440756 0.30449252
0.30576687 0.30583726 0.30586823 0.30594803
0.30617533 0.30633746 0.30635961 0.30649157
0.30651020 0.30655265 0.30667782 0.30677352
0.30680040 0.30685630 0.30689023 0.30696648
0.30701563 0.30703323 0.30707006 0.30712224
0.30721791 0.30731089 0.30743815 0.30747061
0.30751696 0.30763013 0.30776579 0.30779654
0.30791714 0.30802593 0.30813958 0.30817048
0.30871258 0.30895895 0.30913590 0.30936071
0.30945507 0.30950879 0.30952865 0.30960085
0.30961008 0.30987513 0.31003597 0.31021805
0.31033668 0.31076503 0.31088935 0.31095732
0.31096851 0.31109477 0.31113058 0.31125812
0.31129431 0.31143207 0.31154533 0.31168369
0.31169494 0.31182032 0.31186681 0.31191682
0.31200517 0.31207706 0.31210347 0.31218566
0.31234716 0.31583657 0.31612349 0.31620004
0.31624212 0.31661829 0.31680188 0.31683851
0.31687983 0.31692354 0.31704922 0.31717454
0.31735601 0.31740640 0.31748021 0.31756621
0.31762038 0.31766193 0.31802300 0.31806156
0.31816641 0.31818883 0.31821135 0.31834545
0.31849687 0.31876235 0.31882905 0.31900077
0.32171563 0.32193148 0.32234761 0.32238931
0.32254581 0.32258853 0.32272031 0.32321812
0.32326507 0.32343549 0.32347474 0.32362281
0.32368982 0.32417171 0.32453643 0.32455676
0.32607722 0.32694511 0.32704656 0.32714840
0.32720158 0.32727937 0.32740719 0.32754734
0.32761401 0.32771417 0.32774621 0.32780951
0.32783677 0.32786371 0.32792548 0.32797063
0.32801000 0.32808930 0.32810804 0.32815513
0.32821727 0.32825478 0.32833681 0.32837799
0.32843521 0.32853237 0.32872195 0.32891918
0.32897448 0.32907634 0.32916320 0.32924039
0.32932011 0.32937404 0.32942083 0.32956770
0.32960197 0.32965785 0.32968494 0.32976749
0.32983659 0.32994740 0.32997904 0.33003594
0.33013519 0.33021230 0.33022796 0.33051746
0.33062048 0.33065296 0.33068255 0.33074939
0.33080493 0.33093218 0.33105756 0.33114502
0.33126409 0.33128547 0.33132500 0.33142192
0.33653296 0.33658250 0.33663363 0.33682103
0.33685481 0.33693537 0.33707464 0.33736438
0.33744711 0.33759132 0.33763333 0.33774558
0.33775324 0.33796242 0.33810368 0.33819373
0.33832304 0.33850286 0.33854276 0.33863205
0.33902394 0.33909043 0.33915533 0.33918620
0.33920822 0.33923323 0.33926356 0.33958698
0.33964833 0.33969485 0.33973729 0.33977415
0.33982309 0.33994938 0.34008346 0.34013534
0.34020675 0.34027050 0.34035772 0.34039407
0.34055144 0.34063817 0.34084445 0.34091187
0.34105507 0.34147491 0.34163805 0.34177900
0.35099900 0.35102214 0.35130240 0.35135613
0.35140703 0.35146307 0.35150115 0.35152432
0.35160305 0.35162255 0.35187325 0.35194718
0.35361366 0.35370043 0.35383925 0.35407390
0.35415356 0.35434576 0.35454121 0.35468681
0.35481617 0.35489162 0.35501850 0.35542894
0.35552776 0.35651070 0.35655909 0.35661715
0.35673150 0.35685351 0.35688721 0.35698170
0.35707597 0.35752677 0.35765896 0.35774006
0.35783309 0.35789362 0.35794803 0.35804384
0.35829565 0.35837246 0.35840072 0.35847715
0.35849189 0.35852755 0.35864697 0.35902279
0.35908574 0.35935432 0.35944955 0.35951644
0.35956124 0.35975835 0.35980713 0.35988274
0.35991533 0.35998814 0.36001509 0.36009678
0.36021552 0.36036259 0.36040454 0.36041656
0.36046838 0.36055454 0.36058669 0.36069302
0.36084097 0.36091963 0.36102895 0.36118564
0.36133229 0.36143539 0.36191751 0.36225701
0.36257509 0.36277616 0.36295236 0.36312991
0.36322326 0.36322950 0.36325548 0.36331547
0.36344392 0.36347780 0.36355028 0.36378562
0.36387345 0.36390265 0.36402685 0.36405909
0.36417009 0.36422813 0.36432021 0.36439293
0.36452357 0.36454894 0.36458478 0.36465453
0.36478120 0.36482380 0.36486605 0.36517339
0.36519955 0.36531557 0.36537455 0.36545646
0.36548259 0.36551655 0.36570264 0.36573405
0.36578718 0.36582136 0.36586895 0.36590885
0.36603430 0.36616343 0.36621952 0.36628717
0.36644049 0.36652746 0.36663260 0.36673161
0.36680011 0.36698977 0.37116011 0.37121192
0.37133938 0.37149291 0.37168448 0.37176074
0.37187994 0.37201558 0.37224683 0.37234959
0.37256093 0.37326817 0.38272521 0.38296325
0.38302706 0.38308618 0.38361210 0.38366706
0.38373236 0.38380948 0.38387258 0.38419163
0.38421087 0.38442045 0.38444944 0.38454700
0.38459307 0.38467077 0.38481048 0.38507400
0.38513969 0.38528338 0.38544003 0.38590022
0.38594816 0.38615291 0.39375493 0.39378530
0.39380824 0.39388162 0.39402895 0.39408432
0.39423912 0.39434283 0.39443616 0.39449491
0.39451684 0.39455668 0.39458593 0.39461744
0.39467571 0.39522025 0.39531755 0.39537607
0.39547953 0.39556747 0.39559403 0.39572256
0.39574230 0.39589863 0.39631442 0.39635863
0.39666571 0.39699073 0.39710545 0.39714545
0.39744527 0.39756184 0.39768665 0.39770801
0.39781749 0.39788059 0.39789197 0.39794400
0.39800127 0.39810414 0.39818296 0.39855531
0.39861269 0.39869549 0.39875006 0.39888062
0.39893103 0.39984469 0.40367128 0.40446146
0.40455666 0.40469235 0.40528469 0.40555670
0.40574137 0.40587303 0.40599389 0.40604929
0.40609178 0.40634641 0.40645055 0.40646752
0.40650740 0.40660370 0.40667177 0.40669831
0.40679547 0.40687012 0.40697207 0.40701587
0.40708812 0.40711339 0.40712210 0.40717956
0.40723652 0.40732156 0.40735184 0.40739880
0.40754525 0.40758815 0.40766563 0.40772506
0.40775979 0.40783326 0.40789848 0.40792239
0.40799319 0.40805051 0.40808022 0.40812542
0.40819698 0.40822737 0.40823577 0.40830382
0.40841642 0.40843211 0.40856463 0.40859135
0.40869728 0.40887233 0.40893721 0.40898379
0.40912021 0.40917558 0.40924305 0.40935616
0.40940082 0.40947050 0.40955066 0.40966674
0.40972428 0.40977627 0.40981399 0.40987130
0.40991783 0.40997169 0.41011020 0.41023607
0.41026188 0.41030946 0.41039414 0.41046432
0.41054448 0.41063959 0.41066358 0.41084724
0.41092962 0.41110787 0.41131026 0.41147515
0.41153492 0.41157960 0.41165645 0.41169051
0.41185255 0.41203757 0.41207956 0.41217359
0.41238662 0.41261694 0.41294053 0.41298417
0.41316153 0.41323010 0.41436469 0.41450087
0.41452992 0.41461909 0.41472246 0.41479383
0.41491219 0.41498445 0.41504990 0.41506845
0.41524197 0.41535269 0.41561707 0.41569207
0.41574307 0.41587397 0.41615830 0.41621920
0.41625768 0.41653075 0.41666912 0.41684823
0.41703383 0.41720634 0.41726474 0.41738419
0.41741948 0.41751047 0.41758385 0.41764496
0.41773405 0.41774524 0.41792371 0.41798505
0.41809110 0.41813456 0.41823127 0.41827355
0.41833031 0.41843137 0.41857070 0.41861832
0.41880412 0.41889890 0.41896258 0.41912047
0.41950720 0.41977114 0.43288511 0.43335690
0.43343978 0.43363564 0.43414886 0.43436115
0.43441690 0.43450610 0.43458418 0.43484578
0.43497172 0.43504062 0.45051556 0.45054139
0.45060510 0.45142077 0.45149583 0.45158930
0.45194718 0.45196250 0.45197304 0.45207563
0.45210727 0.45213318 0.45341947 0.45348717
0.45366512 0.45376191 0.45385347 0.45396995
0.45398842 0.45424764 0.45436235 0.45476420
0.45485534 0.45489280 0.45497665 0.45543326
0.45570648 0.45577761 0.45584866 0.45609793
0.45611919 0.45613823 0.45619860 0.45627138
0.45678880 0.45689230 0.45693429 0.45787325
0.46610960 0.46631871 0.46641270 0.46649168
0.46661019 0.46663891 0.46671773 0.46673594
0.46682064 0.46689171 0.46696249 0.46703880
0.46714793 0.46728939 0.46735349 0.46751452
0.46755040 0.46769182 0.46783762 0.46785571
0.46797815 0.46807078 0.46816783 0.46824762
0.47103208 0.47124078 0.47131874 0.47137278
0.47141376 0.47144797 0.47160180 0.47163728
0.47173855 0.47175460 0.47179981 0.47191874
0.47205321 0.47227258 0.47231530 0.47233666
0.47242169 0.47245464 0.47249541 0.47252645
0.47257704 0.47266710 0.47269686 0.47296124
0.47517950 0.47522844 0.47540846 0.47549252
0.47562080 0.47565911 0.47567170 0.47586410
0.47642453 0.47659400 0.47670542 0.47702258
0.48318726 0.48339265 0.48349047 0.48463292
0.48469390 0.48473025 0.48483281 0.48487447
0.48496678 0.48499865 0.48504622 0.48510746
0.48528617 0.48531671 0.48535825 0.48541223
0.48547310 0.48550720 0.48562748 0.48565462
0.48578558 0.48582149 0.48591262 0.48613347
0.48620055 0.48633305 0.48636598 0.48641292
0.48653606 0.48673180 0.48675831 0.48686420
0.48695059 0.48700710 0.48702460 0.48715620
0.48720791 0.48729126 0.48733725 0.48743182
0.48750025 0.48764918 0.48768182 0.48814033
0.48823287 0.48843210 0.48852528 0.48858461
0.48864195 0.48921764 0.48926782 0.48934743
0.48938938 0.48944266 0.48946813 0.48955008
0.48965314 0.48983852 0.48989854 0.48992659
0.48997268 0.49010186 0.49016034 0.49052481
0.49135245 0.49136981 0.49155651 0.49191129
0.49196287 0.49211595 0.49216270 0.49232342
0.49241816 0.49248714 0.49253335 0.49256070
0.49267722 0.49270312 0.49277444 0.49278827
0.49282505 0.49288001 0.49291806 0.49300240
0.49306750 0.49309083 0.49315794 0.49325414
0.49330208 0.49332611 0.49338105 0.49341749
0.49351492 0.49356741 0.49365406 0.49371650
0.49379268 0.49380284 0.49389114 0.49395457
0.49399288 0.49412997 0.49415169 0.49422909
0.49431328 0.49436622 0.49446179 0.49463906
0.49479439 0.49484620 0.49488338 0.49497572
0.49505137 0.49508793 0.49518486 0.49522014
0.49531517 0.49536487 0.49538890 0.49555624
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3.39136640 3.39162012 3.39171620 3.39175969
3.39193682 3.39206843 3.39218707 3.39227211
3.39234968 3.39251676 3.39272202 3.39277741
3.39279611 3.39299869 3.39305309 3.39320547
3.39338838 3.39352840 3.39372923 3.39388102
3.39393734 3.39404281 3.39423818 3.39438736
3.39444679 3.39456081 3.39469348 3.39475359
3.39483211 3.39489981 3.39497506 3.39500175
3.39504538 3.39506701 3.39511486 3.39519274
3.39525831 3.39529554 3.39533423 3.39539235
3.39540882 3.39544608 3.39548253 3.39550769
3.39552799 3.39556864 3.39565083 3.39566768
3.39572543 3.39574953 3.39579472 3.39582674
3.39588831 3.39593556 3.39597266 3.39600562
3.39604298 3.39608876 3.39621730 3.39627423
3.39632509 3.39635939 3.39641899 3.39662972
3.39666540 3.39673573 3.39687092 3.39698862
3.39709639 3.39901891 3.39906259 3.39910984
3.39925477 3.39941413 3.39956528 3.39959009
3.39964644 3.39975219 3.39992698 3.40032407
3.40036559 3.40087581 3.40191668 3.40193328
3.40213396 3.40425366 3.40570504 3.40577790
3.40595245 3.40600332 3.40618572 3.40622752
3.40636299 3.40647183 3.40651574 3.40695035
3.40699783 3.40710872 3.40716588 3.40725562
3.40754968 3.40757700 3.40767078 3.40775039
3.40783376 3.40790254 3.40800416 3.40802113
3.40817172 3.40821822 3.40831965 3.40837895
3.40840860 3.40849066 3.40890619 3.40893610
3.40897429 3.40902418 3.40915218 3.40927061
3.40929942 3.40937510 3.40948546 3.40949651
3.40959482 3.40963267 3.40966841 3.40973990
3.40976163 3.40985898 3.40989610 3.41003282
3.41007118 3.41015215 3.41016793 3.41018363
3.41028475 3.41036776 3.41047737 3.41051280
3.41055793 3.41061274 3.41062210 3.41064838
3.41068155 3.41075582 3.41078004 3.41086409
3.41090472 3.41091287 3.41095238 3.41097155
3.41098726 3.41103012 3.41111382 3.41112900
3.41118868 3.41120680 3.41125496 3.41126871
3.41132164 3.41137547 3.41140464 3.41141220
3.41145206 3.41147793 3.41151599 3.41153973
3.41157383 3.41158095 3.41160437 3.41164633
3.41170739 3.41171634 3.41175246 3.41176470
3.41183590 3.41185085 3.41188159 3.41190412
3.41196769 3.41202239 3.41204194 3.41206610
3.41209894 3.41213484 3.41215622 3.41217075
3.41223201 3.41226333 3.41235917 3.41236515
3.41240441 3.41244527 3.41247968 3.41249730
3.41255090 3.41257675 3.41259360 3.41263724
3.41267657 3.41272361 3.41274187 3.41280581
3.41297717 3.41302593 3.41310481 3.41312116
3.41317809 3.41321477 3.41327512 3.41347871
3.41360986 3.41366706 3.41370862 3.41374689
3.41376894 3.41395190 3.41407886 3.41413367
3.41415698 3.41419356 3.41423565 3.41428505
3.41431693 3.41436050 3.41455780 3.41462945
3.41467481 3.41473136 3.41479065 3.41483838
3.41486931 3.41490419 3.41501100 3.41502593
3.41507677 3.41515050 3.41522620 3.41525654
3.41532004 3.41535923 3.41541151 3.41546977
3.41550956 3.41555922 3.41576230 3.41586967
3.41590595 3.41594872 3.41599597 3.41601939
3.41612722 3.41616036 3.41621859 3.41625703
3.41628010 3.41629056 3.41633331 3.41635983
3.41642389 3.41647406 3.41648521 3.41649799
3.41652628 3.41654263 3.41656579 3.41661795
3.41667466 3.41669762 3.41674558 3.41678695
3.41683400 3.41686160 3.41697041 3.41701682
3.41703573 3.41705206 3.41709435 3.41714160
3.41717811 3.41722339 3.41729063 3.41732026
3.41738670 3.41744245 3.41746424 3.41750952
3.41763902 3.41769570 3.41773500 3.41785880
3.41786393 3.41793232 3.41795324 3.41798683
3.41802220 3.41806461 3.41816927 3.41819273
3.41824854 3.41826988 3.41829188 3.41836091
3.41840080 3.41844826 3.41851924 3.41857262
3.41860089 3.41862826 3.41865813 3.41869946
3.41874359 3.41878784 3.41882935 3.41885246
3.41887058 3.41887704 3.41889814 3.41896772
3.41900306 3.41903836 3.41904039 3.41908460
3.41911675 3.41913717 3.41916005 3.41917899
3.41919466 3.41923043 3.41926940 3.41930741
3.41931805 3.41935824 3.41938693 3.41942784
3.41947385 3.41948971 3.41949300 3.41953065
3.41957128 3.41959961 3.41961409 3.41969351
3.41971960 3.41977987 3.41978898 3.41983748
3.41984439 3.41987114 3.41987510 3.41992267
3.41993830 3.41996865 3.42000773 3.42003400
3.42006090 3.42008757 3.42010519 3.42011670
3.42015716 3.42018056 3.42022220 3.42023891
3.42025013 3.42027814 3.42029895 3.42034831
3.42036546 3.42038958 3.42043337 3.42045196
3.42046195 3.42053120 3.42057060 3.42057770
3.42060381 3.42063732 3.42064545 3.42068788
3.42076946 3.42079264 3.42089101 3.42097943
3.42099271 3.42102661 3.42109456 3.42118440
3.42122927 3.42125498 3.42130274 3.42133423
3.42136776 3.42139830 3.42145582 3.42148648
3.42155643 3.42156260 3.42162171 3.42168032
3.42170001 3.42173457 3.42185793 3.42187957
3.42193941 3.42196040 3.42200436 3.42201809
3.42205565 3.42208268 3.42211287 3.42212170
3.42215809 3.42218024 3.42221454 3.42226779
3.42228318 3.42229535 3.42230987 3.42232805
3.42234610 3.42236326 3.42239749 3.42241979
3.42243416 3.42245307 3.42246220 3.42247644
3.42250459 3.42251372 3.42254712 3.42256827
3.42257349 3.42258904 3.42261459 3.42262901
3.42265739 3.42268570 3.42270102 3.42271751
3.42272754 3.42274817 3.42275517 3.42279175
3.42284433 3.42288307 3.42290092 3.42291935
3.42297555 3.42299598 3.42303143 3.42306505
3.42310556 3.42317003 3.42317908 3.42321937
3.42323926 3.42327803 3.42331673 3.42340591
3.42346031 3.42350926 3.42353622 3.42357471
3.42367755 3.42372758 3.42374859 3.42382962
3.42386644 3.42387529 3.42396690 3.48162805
HOMO - LUMO gap [eV] : -0.073844
HOMO - LUMO gap [eV] : 0.560892
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2017.983948933373085
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.5 0.00016138 -2017.8860795577 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00012976 -2017.9339471698 -4.79E-02
3 OT DIIS 0.15E+00 2.5 0.00006237 -2018.0216065144 -8.77E-02
4 OT DIIS 0.15E+00 2.5 0.00003055 -2018.0494339919 -2.78E-02
5 OT DIIS 0.15E+00 2.5 0.00001745 -2018.0560153236 -6.58E-03
6 OT DIIS 0.15E+00 2.5 0.00001285 -2018.0577182995 -1.70E-03
7 OT DIIS 0.15E+00 2.5 0.00000856 -2018.0590375282 -1.32E-03
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996295 -0.0000003705
Total charge density on r-space grids: -0.0000003703
Total charge density g-space grids: -0.0000003703
Overlap energy of the core charge distribution: 0.00000000339834
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77818307121743
Hartree energy: 2749.50444151550346
Exchange-correlation energy: -617.10667135138306
Total energy: -2018.05903752818017
outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -2018.0590375282
outer SCF loop converged in 1 iterations or 7 steps
Integrated absolute spin density : 1.1406454910
Ideal and single determinant S**2 : 0.750000 0.751657
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.486086 2.483496 0.030419 0.002590
2 Si 2 2.001841 2.000196 -0.002036 0.001645
3 Si 2 2.002398 1.999799 -0.002197 0.002599
4 Si 2 2.002397 2.000070 -0.002468 0.002327
5 Si 2 2.002829 2.000799 -0.003628 0.002030
6 Si 2 2.003273 2.000111 -0.003384 0.003163
7 Si 2 2.003734 1.999995 -0.003729 0.003739
8 Si 2 2.001214 1.999522 -0.000737 0.001692
9 Si 2 2.000595 1.999096 0.000309 0.001500
10 Si 2 2.000512 1.999307 0.000182 0.001205
11 Si 2 2.000834 1.999459 -0.000292 0.001375
12 Si 2 2.000887 1.999683 -0.000570 0.001204
13 Si 2 2.001030 1.999146 -0.000176 0.001884
14 Si 2 2.001543 1.998759 -0.000301 0.002784
15 Si 2 2.001205 1.998637 0.000157 0.002568
16 Si 2 2.000749 1.999423 -0.000172 0.001326
17 Si 2 2.001258 1.999220 -0.000478 0.002039
18 Si 2 2.000463 1.998816 0.000721 0.001648
19 Si 2 2.000567 1.999198 0.000235 0.001369
20 Si 2 2.000758 1.999381 -0.000138 0.001377
21 Si 2 2.001778 1.998614 -0.000392 0.003164
22 Si 2 2.002348 1.998238 -0.000586 0.004110
23 Si 2 2.001618 1.998953 -0.000572 0.002665
24 Si 2 2.000499 1.999061 0.000440 0.001438
25 Si 2 2.001903 1.998170 -0.000074 0.003733
26 Si 2 1.989557 1.986359 0.024085 0.003198
27 Si 2 2.000088 1.997927 0.001984 0.002161
28 Si 2 2.000428 1.998044 0.001528 0.002384
29 Si 2 2.004127 1.999914 -0.004040 0.004213
30 Si 2 2.004987 1.998953 -0.003940 0.006034
31 Si 2 2.002738 1.998849 -0.001587 0.003889
32 Si 2 2.000576 1.998076 0.001347 0.002500
33 Si 2 2.000969 1.998642 0.000389 0.002328
34 Si 2 2.000940 1.999562 -0.000502 0.001378
35 Si 2 2.001157 1.999169 -0.000326 0.001988
36 Si 2 2.000915 1.999362 -0.000277 0.001554
37 Si 2 2.000683 1.999450 -0.000132 0.001233
38 Si 2 2.001122 1.998336 0.000542 0.002785
39 Si 2 2.001428 1.998894 -0.000321 0.002534
40 Si 2 2.000656 1.999474 -0.000130 0.001182
41 Si 2 2.000676 1.999210 0.000114 0.001466
42 Si 2 2.000627 1.999415 -0.000041 0.001212
43 Si 2 2.000681 1.999418 -0.000099 0.001263
44 Si 2 2.000546 1.999681 -0.000226 0.000865
45 Si 2 2.000775 1.999041 0.000184 0.001734
46 Si 2 2.001343 1.998646 0.000011 0.002697
47 Si 2 2.000977 1.999100 -0.000078 0.001877
48 Si 2 2.000466 1.999519 0.000015 0.000948
49 Si 2 2.001068 1.999311 -0.000378 0.001757
50 Si 2 2.000342 1.999017 0.000641 0.001325
51 Si 2 2.000469 1.999071 0.000460 0.001398
52 Si 2 2.000622 1.999412 -0.000034 0.001210
53 Si 2 2.001288 1.998651 0.000062 0.002637
54 Si 2 2.002090 1.998611 -0.000701 0.003480
55 Si 2 2.001292 1.999032 -0.000323 0.002260
56 Si 2 2.000471 1.999426 0.000103 0.001046
57 Si 2 2.001714 1.998486 -0.000201 0.003228
58 Si 2 2.000980 1.998911 0.000109 0.002068
59 Si 2 2.000521 1.998571 0.000909 0.001950
60 Si 2 2.000949 1.999215 -0.000164 0.001734
61 Si 2 2.001628 1.998788 -0.000416 0.002839
62 Si 2 2.002591 1.998459 -0.001049 0.004132
63 Si 2 2.002128 1.998845 -0.000973 0.003283
64 Si 2 2.000966 1.999262 -0.000228 0.001704
65 Si 2 2.000904 1.999166 -0.000070 0.001739
66 Si 2 2.000462 1.999621 -0.000083 0.000841
67 Si 2 2.000836 1.999186 -0.000022 0.001650
68 Si 2 2.000866 1.999257 -0.000124 0.001609
69 Si 2 2.000653 1.999505 -0.000158 0.001148
70 Si 2 2.001194 1.999093 -0.000287 0.002101
71 Si 2 2.001504 1.998851 -0.000355 0.002653
72 Si 2 2.000249 1.999195 0.000556 0.001054
73 Si 2 2.000562 1.999571 -0.000133 0.000991
74 Si 2 2.000356 1.999488 0.000156 0.000868
75 Si 2 2.000332 1.999440 0.000228 0.000893
76 Si 2 2.000242 1.999483 0.000275 0.000759
77 Si 2 2.000721 1.999164 0.000116 0.001557
78 Si 2 2.001253 1.998952 -0.000205 0.002301
79 Si 2 2.001237 1.999397 -0.000634 0.001840
80 Si 2 2.000366 1.999509 0.000124 0.000857
81 Si 2 2.000711 1.999175 0.000114 0.001537
82 Si 2 2.000484 1.999285 0.000231 0.001199
83 Si 2 2.000327 1.999258 0.000415 0.001070
84 Si 2 2.000617 1.999524 -0.000141 0.001093
85 Si 2 2.001368 1.998678 -0.000046 0.002690
86 Si 2 2.001753 1.998594 -0.000347 0.003159
87 Si 2 2.001330 1.998974 -0.000304 0.002356
88 Si 2 2.000670 1.999532 -0.000202 0.001138
89 Si 2 2.001532 1.998883 -0.000415 0.002649
90 Si 2 2.000812 1.999189 -0.000000 0.001623
91 Si 2 2.000692 1.998952 0.000356 0.001740
92 Si 2 2.001134 1.999294 -0.000427 0.001840
93 Si 2 2.001646 1.998769 -0.000415 0.002877
94 Si 2 2.002017 1.998470 -0.000487 0.003547
95 Si 2 2.002030 1.998396 -0.000426 0.003634
96 Si 2 2.001203 1.999327 -0.000530 0.001876
97 Si 2 2.000838 1.998694 0.000468 0.002145
98 Si 2 1.999725 1.998762 0.001513 0.000963
99 Si 2 2.000723 1.997722 0.001555 0.003001
100 Si 2 1.991216 1.986192 0.022592 0.005024
101 Si 2 2.002568 2.000885 -0.003452 0.001683
102 Si 2 2.001753 1.999262 -0.001015 0.002491
103 Si 2 2.003997 1.999982 -0.003979 0.004015
104 Si 2 1.999754 1.998511 0.001734 0.001243
105 Si 2 2.000406 1.999359 0.000235 0.001048
106 Si 2 2.000385 1.999496 0.000119 0.000890
107 Si 2 2.000226 1.999160 0.000614 0.001066
108 Si 2 2.000398 1.999609 -0.000008 0.000789
109 Si 2 2.000926 1.999313 -0.000239 0.001613
110 Si 2 2.001580 1.999122 -0.000703 0.002458
111 Si 2 2.001705 1.999406 -0.001111 0.002298
112 Si 2 2.000502 1.999541 -0.000043 0.000961
113 Si 2 2.001062 1.999331 -0.000392 0.001731
114 Si 2 2.000675 1.999257 0.000068 0.001418
115 Si 2 2.000454 1.999253 0.000293 0.001201
116 Si 2 2.000569 1.999494 -0.000063 0.001075
117 Si 2 2.001650 1.998777 -0.000427 0.002873
118 Si 2 2.001996 1.998315 -0.000311 0.003680
119 Si 2 2.001591 1.998929 -0.000520 0.002663
120 Si 2 2.000822 1.999501 -0.000323 0.001321
121 Si 2 2.001804 1.998431 -0.000235 0.003373
122 Si 2 2.002109 1.999755 -0.001864 0.002353
123 Si 2 2.001229 1.998976 -0.000204 0.002253
124 Si 2 2.002334 1.999889 -0.002223 0.002445
125 Si 2 2.003922 2.000120 -0.004042 0.003802
126 Si 2 2.002362 1.997726 -0.000088 0.004635
127 Si 2 2.002138 1.998040 -0.000178 0.004098
128 Si 2 2.002457 1.999912 -0.002369 0.002544
129 Si 2 2.001837 1.998259 -0.000097 0.003578
130 Si 2 2.000740 1.999250 0.000010 0.001490
131 Si 2 2.001116 1.999056 -0.000172 0.002060
132 Si 2 2.001320 1.999219 -0.000539 0.002101
133 Si 2 2.001225 1.998793 -0.000018 0.002432
134 Si 2 2.001527 1.998831 -0.000359 0.002696
135 Si 2 2.001708 1.998390 -0.000098 0.003318
136 Si 2 2.000942 1.999344 -0.000286 0.001598
137 Si 2 2.001309 1.998943 -0.000251 0.002366
138 Si 2 2.000425 1.999123 0.000452 0.001302
139 Si 2 2.000630 1.999483 -0.000113 0.001146
140 Si 2 2.000774 1.999568 -0.000342 0.001206
141 Si 2 2.001372 1.998946 -0.000318 0.002427
142 Si 2 2.001449 1.998659 -0.000109 0.002790
143 Si 2 2.001135 1.998828 0.000037 0.002308
144 Si 2 2.000706 1.999422 -0.000128 0.001284
145 Si 2 2.001596 1.999023 -0.000620 0.002573
146 Si 2 2.000175 1.998680 0.001145 0.001496
147 Si 2 2.000558 1.999261 0.000181 0.001296
148 Si 2 2.000666 1.999293 0.000042 0.001373
149 Si 2 2.002227 1.998816 -0.001042 0.003411
150 Si 2 2.002055 1.998215 -0.000269 0.003840
151 Si 2 2.001523 1.998719 -0.000241 0.002804
152 Si 2 2.000861 1.999234 -0.000095 0.001627
153 Si 2 2.002273 1.998275 -0.000547 0.003998
154 Si 2 2.000869 1.998408 0.000723 0.002462
155 Si 2 2.001074 1.998914 0.000013 0.002160
156 Si 2 2.000880 1.998712 0.000408 0.002169
157 Si 2 2.002859 1.998772 -0.001631 0.004087
158 Si 2 2.002650 1.998003 -0.000653 0.004646
159 Si 2 2.002426 1.998382 -0.000808 0.004044
160 Si 2 2.001412 1.999006 -0.000418 0.002405
161 Si 2 2.001566 1.998597 -0.000163 0.002968
162 Si 2 2.000740 1.999345 -0.000086 0.001395
163 Si 2 2.001195 1.999029 -0.000224 0.002166
164 Si 2 2.000999 1.999176 -0.000175 0.001823
165 Si 2 2.001162 1.999038 -0.000200 0.002124
166 Si 2 2.001171 1.998871 -0.000042 0.002300
167 Si 2 2.001106 1.998587 0.000308 0.002519
168 Si 2 2.000738 1.999393 -0.000131 0.001345
169 Si 2 2.001117 1.999011 -0.000128 0.002106
170 Si 2 2.000405 1.999254 0.000340 0.001151
171 Si 2 2.000618 1.999384 -0.000002 0.001234
172 Si 2 2.000459 1.999550 -0.000009 0.000910
173 Si 2 2.001318 1.999001 -0.000319 0.002318
174 Si 2 2.001286 1.998898 -0.000184 0.002388
175 Si 2 2.000922 1.999109 -0.000031 0.001814
176 Si 2 2.000530 1.999500 -0.000030 0.001029
177 Si 2 2.001422 1.999038 -0.000459 0.002384
178 Si 2 2.000574 1.999018 0.000408 0.001557
179 Si 2 2.000627 1.999136 0.000238 0.001491
180 Si 2 2.000489 1.999402 0.000109 0.001087
181 Si 2 2.002042 1.998661 -0.000703 0.003380
182 Si 2 2.002006 1.998536 -0.000542 0.003469
183 Si 2 2.001345 1.998963 -0.000308 0.002381
184 Si 2 2.000706 1.999286 0.000008 0.001421
185 Si 2 2.002253 1.998739 -0.000992 0.003513
186 Si 2 2.000749 1.998650 0.000601 0.002098
187 Si 2 2.001069 1.998732 0.000199 0.002338
188 Si 2 2.000895 1.999050 0.000055 0.001846
189 Si 2 2.002289 1.998680 -0.000969 0.003610
190 Si 2 2.002280 1.998485 -0.000764 0.003795
191 Si 2 2.002023 1.998458 -0.000481 0.003565
192 Si 2 2.001206 1.999015 -0.000221 0.002191
193 Si 2 2.001555 1.998870 -0.000424 0.002685
194 Si 2 2.000393 1.999368 0.000239 0.001025
195 Si 2 2.001166 1.998994 -0.000160 0.002172
196 Si 2 2.000850 1.998868 0.000282 0.001982
197 Si 2 2.001398 1.999267 -0.000665 0.002130
198 Si 2 2.001024 1.999132 -0.000156 0.001891
199 Si 2 2.001373 1.998460 0.000168 0.002913
200 Si 2 2.000630 1.999398 -0.000028 0.001232
201 Si 2 2.001091 1.999245 -0.000336 0.001847
202 Si 2 2.000247 1.999330 0.000423 0.000917
203 Si 2 2.000499 1.999486 0.000016 0.001013
204 Si 2 2.000461 1.999602 -0.000063 0.000860
205 Si 2 2.001422 1.999097 -0.000519 0.002326
206 Si 2 2.001242 1.999043 -0.000285 0.002198
207 Si 2 2.001035 1.999216 -0.000252 0.001819
208 Si 2 2.000479 1.999506 0.000014 0.000973
209 Si 2 2.001461 1.999026 -0.000487 0.002435
210 Si 2 2.000342 1.999038 0.000620 0.001304
211 Si 2 2.000466 1.999274 0.000260 0.001192
212 Si 2 2.000455 1.999461 0.000083 0.000994
213 Si 2 2.002046 1.998495 -0.000540 0.003551
214 Si 2 2.001891 1.998595 -0.000486 0.003296
215 Si 2 2.001441 1.998900 -0.000341 0.002541
216 Si 2 2.000684 1.999371 -0.000055 0.001314
217 Si 2 2.002131 1.998527 -0.000658 0.003604
218 Si 2 2.000864 1.998929 0.000207 0.001935
219 Si 2 2.000959 1.998852 0.000189 0.002107
220 Si 2 2.001041 1.999177 -0.000218 0.001865
221 Si 2 2.002235 1.998177 -0.000411 0.004058
222 Si 2 2.001954 1.998457 -0.000411 0.003497
223 Si 2 2.002092 1.998261 -0.000354 0.003831
224 Si 2 2.001184 1.999170 -0.000354 0.002014
225 Si 2 2.001922 1.998439 -0.000361 0.003483
226 Si 2 2.000232 1.999058 0.000710 0.001175
227 Si 2 2.001125 1.999071 -0.000196 0.002054
228 Si 2 2.000966 1.999061 -0.000027 0.001906
229 Si 2 2.001805 1.999404 -0.001209 0.002401
230 Si 2 2.001437 1.999240 -0.000677 0.002198
231 Si 2 2.001652 1.998480 -0.000132 0.003173
232 Si 2 2.000678 1.999456 -0.000134 0.001222
233 Si 2 2.001374 1.999380 -0.000754 0.001994
234 Si 2 2.000255 1.999246 0.000498 0.001009
235 Si 2 2.000521 1.999409 0.000069 0.001112
236 Si 2 2.000216 1.999388 0.000396 0.000828
237 Si 2 2.001515 1.999310 -0.000825 0.002205
238 Si 2 2.001386 1.999047 -0.000433 0.002339
239 Si 2 2.001330 1.999207 -0.000537 0.002123
240 Si 2 2.000438 1.999530 0.000032 0.000908
241 Si 2 2.001533 1.999027 -0.000560 0.002506
242 Si 2 2.000538 1.998980 0.000482 0.001557
243 Si 2 2.000528 1.999248 0.000223 0.001280
244 Si 2 2.000530 1.999514 -0.000044 0.001016
245 Si 2 2.002008 1.998488 -0.000495 0.003520
246 Si 2 2.002048 1.998394 -0.000442 0.003653
247 Si 2 2.001528 1.998729 -0.000258 0.002799
248 Si 2 2.000703 1.999460 -0.000163 0.001242
249 Si 2 2.002305 1.998229 -0.000534 0.004076
250 Si 2 2.001095 1.998853 0.000053 0.002242
251 Si 2 2.001054 1.998896 0.000051 0.002158
252 Si 2 2.001096 1.999184 -0.000280 0.001912
253 Si 2 2.002299 1.997954 -0.000253 0.004344
254 Si 2 2.002245 1.998138 -0.000384 0.004107
255 Si 2 2.002236 1.998073 -0.000309 0.004163
256 Si 2 2.001140 1.999158 -0.000299 0.001982
257 Si 2 2.001354 1.999152 -0.000506 0.002202
258 Si 2 2.000807 1.999321 -0.000128 0.001487
259 Si 2 2.000884 1.999179 -0.000063 0.001705
260 Si 2 2.001450 1.998944 -0.000394 0.002506
261 Si 2 2.000984 1.999326 -0.000310 0.001658
262 Si 2 2.000736 1.999437 -0.000173 0.001299
263 Si 2 2.000931 1.998872 0.000197 0.002059
264 Si 2 2.000494 1.999245 0.000261 0.001248
265 Si 2 2.000861 1.999400 -0.000261 0.001461
266 Si 2 2.000544 1.999258 0.000198 0.001287
267 Si 2 2.000209 1.999403 0.000389 0.000806
268 Si 2 2.000788 1.999284 -0.000072 0.001504
269 Si 2 2.000941 1.999246 -0.000187 0.001696
270 Si 2 2.000678 1.999194 0.000128 0.001484
271 Si 2 2.000721 1.999606 -0.000326 0.001115
272 Si 2 2.000531 1.999499 -0.000029 0.001032
273 Si 2 2.000948 1.999084 -0.000033 0.001864
274 Si 2 2.000809 1.998976 0.000214 0.001833
275 Si 2 2.000594 1.999552 -0.000146 0.001043
276 Si 2 2.000938 1.999055 0.000008 0.001883
277 Si 2 2.001561 1.998794 -0.000355 0.002767
278 Si 2 2.001464 1.998620 -0.000084 0.002843
279 Si 2 2.000896 1.999189 -0.000085 0.001707
280 Si 2 2.000832 1.999384 -0.000215 0.001448
281 Si 2 2.001810 1.998788 -0.000598 0.003023
282 Si 2 2.001224 1.998850 -0.000073 0.002374
283 Si 2 2.001104 1.999402 -0.000506 0.001701
284 Si 2 2.001505 1.998659 -0.000164 0.002846
285 Si 2 2.001906 1.998641 -0.000547 0.003265
286 Si 2 2.001761 1.998645 -0.000406 0.003116
287 Si 2 2.001621 1.998445 -0.000066 0.003175
288 Si 2 2.001414 1.999202 -0.000617 0.002212
289 Si 2 2.001145 1.999143 -0.000287 0.002002
290 Si 2 2.000765 1.999319 -0.000084 0.001446
291 Si 2 2.000846 1.999010 0.000144 0.001836
292 Si 2 2.001294 1.998920 -0.000214 0.002374
293 Si 2 2.000662 1.999309 0.000029 0.001353
294 Si 2 2.000788 1.999592 -0.000380 0.001195
295 Si 2 2.000765 1.998751 0.000484 0.002014
296 Si 2 2.000409 1.999609 -0.000018 0.000800
297 Si 2 2.000622 1.999404 -0.000026 0.001218
298 Si 2 2.000674 1.999264 0.000062 0.001410
299 Si 2 2.000478 1.999629 -0.000107 0.000850
300 Si 2 2.000635 1.999418 -0.000054 0.001217
301 Si 2 2.000845 1.999328 -0.000173 0.001517
302 Si 2 2.000810 1.999402 -0.000213 0.001408
303 Si 2 2.000439 1.999585 -0.000024 0.000853
304 Si 2 2.000291 1.999576 0.000133 0.000716
305 Si 2 2.000876 1.999232 -0.000108 0.001644
306 Si 2 2.000915 1.998982 0.000103 0.001934
307 Si 2 2.000552 1.999522 -0.000075 0.001030
308 Si 2 2.000749 1.999161 0.000091 0.001588
309 Si 2 2.001465 1.998897 -0.000362 0.002568
310 Si 2 2.001420 1.998751 -0.000171 0.002669
311 Si 2 2.000767 1.999363 -0.000130 0.001405
312 Si 2 2.000431 1.999362 0.000207 0.001069
313 Si 2 2.001554 1.998818 -0.000372 0.002736
314 Si 2 2.001468 1.998816 -0.000284 0.002652
315 Si 2 2.001083 1.999302 -0.000385 0.001780
316 Si 2 2.001273 1.998744 -0.000017 0.002529
317 Si 2 2.001558 1.998653 -0.000210 0.002905
318 Si 2 2.001540 1.998576 -0.000116 0.002964
319 Si 2 2.001434 1.998655 -0.000089 0.002779
320 Si 2 2.001001 1.999150 -0.000151 0.001851
321 Si 2 2.000896 1.999050 0.000055 0.001846
322 Si 2 2.000702 1.999416 -0.000118 0.001287
323 Si 2 2.000820 1.999508 -0.000329 0.001312
324 Si 2 2.001193 1.999092 -0.000285 0.002101
325 Si 2 2.000654 1.999210 0.000136 0.001445
326 Si 2 2.000490 1.999510 0.000000 0.000980
327 Si 2 2.000588 1.998971 0.000440 0.001617
328 Si 2 2.000573 1.999790 -0.000363 0.000783
329 Si 2 2.000591 1.999491 -0.000082 0.001101
330 Si 2 2.000508 1.999377 0.000115 0.001131
331 Si 2 2.000277 1.999805 -0.000082 0.000472
332 Si 2 2.000628 1.999469 -0.000097 0.001160
333 Si 2 2.000818 1.999290 -0.000107 0.001528
334 Si 2 2.000659 1.999413 -0.000072 0.001245
335 Si 2 2.000355 1.999508 0.000136 0.000847
336 Si 2 2.000298 1.999695 0.000006 0.000603
337 Si 2 2.000870 1.999344 -0.000214 0.001526
338 Si 2 2.000706 1.999041 0.000252 0.001665
339 Si 2 2.000314 1.999695 -0.000009 0.000619
340 Si 2 2.000690 1.999198 0.000113 0.001492
341 Si 2 2.001477 1.998859 -0.000336 0.002618
342 Si 2 2.001346 1.998917 -0.000263 0.002428
343 Si 2 2.000795 1.999339 -0.000134 0.001456
344 Si 2 2.000411 1.999510 0.000079 0.000901
345 Si 2 2.001572 1.998884 -0.000456 0.002688
346 Si 2 2.001192 1.998899 -0.000091 0.002293
347 Si 2 2.000660 1.999365 -0.000025 0.001294
348 Si 2 2.001051 1.998774 0.000175 0.002277
349 Si 2 2.001622 1.998525 -0.000147 0.003097
350 Si 2 2.001451 1.998818 -0.000269 0.002634
351 Si 2 2.001572 1.998802 -0.000373 0.002770
352 Si 2 2.000617 1.999119 0.000263 0.001498
353 Si 2 2.001114 1.999240 -0.000353 0.001874
354 Si 2 2.000833 1.999419 -0.000251 0.001414
355 Si 2 2.001015 1.999548 -0.000563 0.001467
356 Si 2 2.001121 1.999087 -0.000209 0.002034
357 Si 2 2.000851 1.999321 -0.000172 0.001530
358 Si 2 2.000444 1.999485 0.000072 0.000959
359 Si 2 2.000820 1.999092 0.000088 0.001728
360 Si 2 2.000670 1.999839 -0.000509 0.000831
361 Si 2 2.000634 1.999517 -0.000151 0.001117
362 Si 2 2.000588 1.999312 0.000100 0.001276
363 Si 2 2.000481 1.999868 -0.000349 0.000613
364 Si 2 2.000654 1.999578 -0.000232 0.001076
365 Si 2 2.000845 1.999252 -0.000097 0.001594
366 Si 2 2.000623 1.999387 -0.000010 0.001236
367 Si 2 2.000320 1.999434 0.000245 0.000886
368 Si 2 2.000432 1.999680 -0.000112 0.000751
369 Si 2 2.000990 1.999284 -0.000274 0.001707
370 Si 2 2.000687 1.999023 0.000290 0.001665
371 Si 2 2.000393 1.999579 0.000028 0.000814
372 Si 2 2.000660 1.999188 0.000152 0.001471
373 Si 2 2.001468 1.998845 -0.000313 0.002623
374 Si 2 2.001390 1.999024 -0.000414 0.002366
375 Si 2 2.000883 1.999233 -0.000116 0.001650
376 Si 2 2.000256 1.999305 0.000439 0.000951
377 Si 2 2.001617 1.998883 -0.000499 0.002734
378 Si 2 2.001214 1.998936 -0.000149 0.002278
379 Si 2 2.000527 1.999101 0.000372 0.001426
380 Si 2 2.001129 1.998869 0.000002 0.002259
381 Si 2 2.001808 1.998605 -0.000413 0.003204
382 Si 2 2.001717 1.999045 -0.000763 0.002672
383 Si 2 2.001696 1.998925 -0.000621 0.002771
384 Si 2 2.000870 1.999182 -0.000053 0.001688
385 Si 2 2.001003 1.998815 0.000182 0.002188
386 Si 2 1.999630 1.998842 0.001529 0.000788
387 Si 2 1.991158 1.986202 0.022640 0.004955
388 Si 2 2.000775 1.997822 0.001403 0.002954
389 Si 2 2.001212 1.999771 -0.000983 0.001441
390 Si 2 2.002335 2.000765 -0.003100 0.001569
391 Si 2 2.003269 2.000547 -0.003816 0.002723
392 Si 2 2.000364 1.998317 0.001320 0.002047
393 Si 2 2.000416 1.999488 0.000096 0.000928
394 Si 2 2.000416 1.999617 -0.000032 0.000799
395 Si 2 2.000619 1.999349 0.000032 0.001270
396 Si 2 2.000286 1.999188 0.000526 0.001098
397 Si 2 2.001112 1.999495 -0.000607 0.001618
398 Si 2 2.000916 1.999296 -0.000211 0.001620
399 Si 2 2.001044 1.999989 -0.001033 0.001055
400 Si 2 2.000862 1.999389 -0.000251 0.001473
401 Si 2 2.001112 1.999311 -0.000423 0.001801
402 Si 2 2.000613 1.999545 -0.000158 0.001068
403 Si 2 2.000692 1.999379 -0.000071 0.001313
404 Si 2 2.000540 1.999256 0.000204 0.001283
405 Si 2 2.001647 1.998577 -0.000224 0.003070
406 Si 2 2.001737 1.998696 -0.000433 0.003041
407 Si 2 2.001086 1.999443 -0.000528 0.001643
408 Si 2 2.000953 1.999377 -0.000331 0.001576
409 Si 2 2.001962 1.998431 -0.000393 0.003531
410 Si 2 2.002158 1.999991 -0.002149 0.002167
411 Si 2 2.002322 1.999855 -0.002177 0.002467
412 Si 2 2.001276 1.999037 -0.000314 0.002239
413 Si 2 2.001735 1.998296 -0.000031 0.003439
414 Si 2 2.003864 1.999887 -0.003751 0.003977
415 Si 2 2.001625 1.998518 -0.000143 0.003107
416 Si 2 2.002535 1.999803 -0.002338 0.002732
417 Si 2 2.001285 1.998797 -0.000082 0.002489
418 Si 2 2.000216 1.999417 0.000368 0.000799
419 Si 2 2.001112 1.999065 -0.000177 0.002047
420 Si 2 2.000797 1.999338 -0.000134 0.001459
421 Si 2 2.000771 1.999640 -0.000411 0.001131
422 Si 2 2.000964 1.999619 -0.000582 0.001345
423 Si 2 2.000818 1.999389 -0.000207 0.001429
424 Si 2 2.000762 1.999428 -0.000190 0.001333
425 Si 2 2.000753 1.999665 -0.000418 0.001088
426 Si 2 2.000374 1.999600 0.000026 0.000774
427 Si 2 2.000595 1.999115 0.000290 0.001480
428 Si 2 2.000292 1.999580 0.000128 0.000712
429 Si 2 2.000857 1.999390 -0.000246 0.001467
430 Si 2 2.000916 1.999429 -0.000345 0.001487
431 Si 2 2.000544 1.999957 -0.000501 0.000588
432 Si 2 2.000655 1.999349 -0.000004 0.001307
433 Si 2 2.000885 1.999285 -0.000171 0.001600
434 Si 2 2.000643 1.999527 -0.000170 0.001115
435 Si 2 2.000771 1.999325 -0.000096 0.001446
436 Si 2 2.000336 1.999409 0.000254 0.000927
437 Si 2 2.001463 1.998724 -0.000187 0.002739
438 Si 2 2.001449 1.998631 -0.000080 0.002819
439 Si 2 2.000668 1.999524 -0.000191 0.001144
440 Si 2 2.000650 1.999287 0.000063 0.001363
441 Si 2 2.001698 1.998560 -0.000257 0.003138
442 Si 2 2.001318 1.999312 -0.000630 0.002006
443 Si 2 2.001188 1.999185 -0.000374 0.002003
444 Si 2 2.000768 1.999096 0.000136 0.001672
445 Si 2 2.001558 1.998568 -0.000126 0.002989
446 Si 2 2.001565 1.998116 0.000319 0.003449
447 Si 2 2.001396 1.998931 -0.000327 0.002465
448 Si 2 2.001060 1.999085 -0.000145 0.001976
449 Si 2 2.000972 1.999260 -0.000232 0.001713
450 Si 2 2.000399 1.999833 -0.000232 0.000566
451 Si 2 2.000914 1.999282 -0.000195 0.001632
452 Si 2 2.000864 1.999520 -0.000384 0.001345
453 Si 2 2.000507 1.999329 0.000164 0.001179
454 Si 2 2.000512 1.999609 -0.000120 0.000903
455 Si 2 2.000813 1.999444 -0.000257 0.001369
456 Si 2 2.000849 1.999659 -0.000508 0.001190
457 Si 2 2.000480 1.999567 -0.000046 0.000913
458 Si 2 2.000205 1.999737 0.000057 0.000468
459 Si 2 2.000562 1.999594 -0.000155 0.000968
460 Si 2 2.000330 1.999853 -0.000183 0.000477
461 Si 2 2.000706 1.999328 -0.000034 0.001379
462 Si 2 2.000586 1.999434 -0.000020 0.001151
463 Si 2 2.000257 1.999673 0.000070 0.000584
464 Si 2 2.000578 1.999542 -0.000119 0.001036
465 Si 2 2.000815 1.999397 -0.000212 0.001418
466 Si 2 2.000259 1.999552 0.000189 0.000707
467 Si 2 2.000614 1.999351 0.000035 0.001264
468 Si 2 2.000241 1.999383 0.000376 0.000857
469 Si 2 2.001492 1.998911 -0.000403 0.002580
470 Si 2 2.001216 1.998993 -0.000210 0.002223
471 Si 2 2.000718 1.999485 -0.000203 0.001233
472 Si 2 2.000403 1.999140 0.000457 0.001263
473 Si 2 2.001546 1.998883 -0.000429 0.002662
474 Si 2 2.000767 1.999437 -0.000205 0.001330
475 Si 2 2.000857 1.999230 -0.000087 0.001627
476 Si 2 2.000292 1.998853 0.000855 0.001440
477 Si 2 2.001749 1.998903 -0.000651 0.002846
478 Si 2 2.001423 1.998930 -0.000353 0.002493
479 Si 2 2.001610 1.999248 -0.000858 0.002362
480 Si 2 2.000975 1.999071 -0.000046 0.001904
481 Si 2 2.000684 1.999178 0.000138 0.001507
482 Si 2 2.000721 2.000083 -0.000805 0.000638
483 Si 2 2.002230 2.000060 -0.002291 0.002170
484 Si 2 2.001973 2.000228 -0.002200 0.001745
485 Si 2 2.000280 1.999232 0.000488 0.001047
486 Si 2 2.000282 1.999244 0.000475 0.001038
487 Si 2 2.002584 2.000851 -0.003435 0.001733
488 Si 2 2.001895 2.000467 -0.002362 0.001428
489 Si 2 2.000386 1.999517 0.000097 0.000869
490 Si 2 2.000310 1.999808 -0.000118 0.000502
491 Si 2 2.000667 1.999753 -0.000420 0.000914
492 Si 2 2.000435 1.999847 -0.000281 0.000588
493 Si 2 2.000707 1.999307 -0.000014 0.001401
494 Si 2 2.000619 1.999372 0.000009 0.001246
495 Si 2 2.000271 1.999368 0.000361 0.000903
496 Si 2 2.000551 1.999568 -0.000119 0.000983
497 Si 2 2.000896 1.999388 -0.000284 0.001508
498 Si 2 2.000085 1.999294 0.000621 0.000791
499 Si 2 2.000570 1.999501 -0.000070 0.001069
500 Si 2 2.000284 1.999427 0.000289 0.000858
501 Si 2 2.001631 1.999098 -0.000730 0.002533
502 Si 2 2.001548 1.999173 -0.000721 0.002375
503 Si 2 2.000965 1.999455 -0.000420 0.001510
504 Si 2 2.000563 1.999260 0.000177 0.001303
505 Si 2 2.001766 1.999070 -0.000836 0.002696
506 Si 2 2.000033 1.998544 0.001423 0.001490
507 Si 2 2.000303 1.998059 0.001638 0.002244
508 Si 2 1.999722 1.998046 0.002232 0.001676
509 Si 2 2.002123 1.999081 -0.001204 0.003041
510 Si 2 2.001980 1.999116 -0.001096 0.002865
511 Si 2 2.002064 1.999319 -0.001383 0.002745
512 Si 2 1.990643 1.986352 0.023004 0.004291
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.542 2.538 0.004 -0.080
2 Si 2 4.000 2.002 2.000 0.002 -0.003
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.002 2.000 0.002 -0.002
5 Si 2 4.000 2.002 2.000 0.002 -0.002
6 Si 2 4.000 2.002 1.999 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.001 2.000 0.001 -0.001
10 Si 2 4.000 2.001 2.000 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.002 0.000
12 Si 2 4.000 2.001 2.000 0.001 -0.001
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.002 1.999 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.002 0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.002 1.999 0.003 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.001
24 Si 2 4.000 2.001 1.999 0.002 0.001
25 Si 2 4.000 2.002 1.999 0.003 -0.002
26 Si 2 4.000 1.972 1.968 0.004 0.060
27 Si 2 4.000 2.001 1.998 0.003 0.002
28 Si 2 4.000 2.001 1.998 0.003 0.001
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.002
31 Si 2 4.000 2.002 1.999 0.003 -0.002
32 Si 2 4.000 2.001 1.998 0.003 0.002
33 Si 2 4.000 2.002 1.999 0.002 -0.001
34 Si 2 4.000 2.001 2.000 0.002 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.000
36 Si 2 4.000 2.001 1.999 0.002 -0.000
37 Si 2 4.000 2.001 1.999 0.001 -0.000
38 Si 2 4.000 2.001 1.999 0.003 -0.000
39 Si 2 4.000 2.001 1.999 0.002 -0.001
40 Si 2 4.000 2.001 1.999 0.001 0.000
41 Si 2 4.000 2.000 1.999 0.001 0.001
42 Si 2 4.000 2.001 2.000 0.001 -0.001
43 Si 2 4.000 2.001 1.999 0.002 -0.000
44 Si 2 4.000 2.001 1.999 0.001 -0.000
45 Si 2 4.000 2.001 1.999 0.002 -0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.000 1.999 0.001 0.001
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.001 0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.000
55 Si 2 4.000 2.001 1.999 0.002 -0.001
56 Si 2 4.000 2.001 1.999 0.002 0.001
57 Si 2 4.000 2.001 1.998 0.003 0.000
58 Si 2 4.000 2.002 1.999 0.002 -0.001
59 Si 2 4.000 2.001 1.999 0.002 -0.000
60 Si 2 4.000 2.001 1.999 0.002 0.000
61 Si 2 4.000 2.001 1.999 0.003 -0.000
62 Si 2 4.000 2.002 1.999 0.004 -0.001
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.001
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 1.999 0.002 -0.000
69 Si 2 4.000 2.001 1.999 0.001 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.000 1.999 0.001 0.001
73 Si 2 4.000 2.000 1.999 0.001 0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.001
75 Si 2 4.000 2.001 1.999 0.001 -0.000
76 Si 2 4.000 2.000 1.999 0.001 0.000
77 Si 2 4.000 2.001 1.999 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.001
81 Si 2 4.000 2.001 1.999 0.001 -0.000
82 Si 2 4.000 2.001 2.000 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.001 0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.003 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.001
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.001 1.999 0.002 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.001 1.999 0.003 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.001 1.999 0.002 0.000
97 Si 2 4.000 2.002 2.000 0.002 -0.001
98 Si 2 4.000 2.000 1.999 0.001 0.001
99 Si 2 4.000 2.001 1.998 0.003 0.001
100 Si 2 4.000 1.972 1.968 0.004 0.061
101 Si 2 4.000 2.001 2.000 0.002 -0.001
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.003 1.999 0.004 -0.002
104 Si 2 4.000 2.000 1.998 0.002 0.002
105 Si 2 4.000 2.000 1.999 0.001 0.001
106 Si 2 4.000 2.001 2.000 0.001 -0.001
107 Si 2 4.000 2.001 1.999 0.001 0.000
108 Si 2 4.000 2.001 2.000 0.001 -0.000
109 Si 2 4.000 2.001 1.999 0.001 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.001
111 Si 2 4.000 2.001 1.999 0.002 -0.001
112 Si 2 4.000 2.000 1.999 0.001 0.000
113 Si 2 4.000 2.001 1.999 0.002 -0.000
114 Si 2 4.000 2.002 1.999 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.001 1.999 0.003 0.000
122 Si 2 4.000 2.003 2.000 0.003 -0.003
123 Si 2 4.000 2.002 1.999 0.003 -0.001
124 Si 2 4.000 2.002 1.999 0.003 -0.002
125 Si 2 4.000 2.003 1.999 0.003 -0.002
126 Si 2 4.000 2.002 1.998 0.004 -0.001
127 Si 2 4.000 2.002 1.999 0.004 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.999 0.003 -0.002
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.002 1.999 0.002 -0.001
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.001 1.999 0.002 0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.001
139 Si 2 4.000 2.001 1.999 0.001 0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.001
142 Si 2 4.000 2.001 1.999 0.002 0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.002 1.999 0.002 -0.001
146 Si 2 4.000 2.001 1.999 0.002 -0.000
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.001 1.998 0.003 0.000
151 Si 2 4.000 2.001 1.999 0.002 -0.000
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.003 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.003 -0.000
156 Si 2 4.000 2.001 1.999 0.003 0.000
157 Si 2 4.000 2.003 1.999 0.004 -0.002
158 Si 2 4.000 2.002 1.998 0.004 -0.000
159 Si 2 4.000 2.002 1.999 0.004 -0.001
160 Si 2 4.000 2.001 1.999 0.003 -0.000
161 Si 2 4.000 2.001 1.998 0.003 0.000
162 Si 2 4.000 2.001 2.000 0.002 -0.001
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.001
166 Si 2 4.000 2.001 1.999 0.002 0.000
167 Si 2 4.000 2.001 1.999 0.002 -0.000
168 Si 2 4.000 2.001 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.002 -0.001
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.001
174 Si 2 4.000 2.001 1.999 0.002 0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.000 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.001
178 Si 2 4.000 2.002 1.999 0.002 -0.001
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.001 1.999 0.003 -0.000
183 Si 2 4.000 2.001 1.999 0.002 -0.000
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.002 1.999 0.002 -0.001
187 Si 2 4.000 2.002 1.999 0.003 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.000
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.000
194 Si 2 4.000 2.001 2.000 0.001 -0.001
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.001
197 Si 2 4.000 2.001 1.999 0.002 -0.001
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.001 1.999 0.003 -0.000
200 Si 2 4.000 2.001 1.999 0.001 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.001
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.001
206 Si 2 4.000 2.001 1.999 0.002 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.000 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 1.999 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.001 1.999 0.001 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.001 1.999 0.003 -0.000
215 Si 2 4.000 2.001 1.999 0.002 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.002 1.999 0.002 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.999 0.003 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.002 0.000
225 Si 2 4.000 2.002 1.998 0.003 -0.000
226 Si 2 4.000 2.001 2.000 0.001 -0.001
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 -0.000
229 Si 2 4.000 2.002 2.000 0.002 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.000
232 Si 2 4.000 2.001 1.999 0.001 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 2.000 0.001 -0.001
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.002 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.001 0.000
241 Si 2 4.000 2.002 1.999 0.002 -0.001
242 Si 2 4.000 2.002 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.001 1.999 0.002 -0.000
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.999 0.004 -0.001
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.003 -0.000
252 Si 2 4.000 2.001 1.999 0.002 0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.001
254 Si 2 4.000 2.002 1.998 0.003 -0.000
255 Si 2 4.000 2.002 1.999 0.004 -0.001
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.001 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 1.999 0.002 -0.000
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.001 -0.000
265 Si 2 4.000 2.001 1.999 0.001 -0.000
266 Si 2 4.000 2.001 1.999 0.001 -0.000
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.001 1.999 0.001 -0.000
269 Si 2 4.000 2.001 1.999 0.002 -0.000
270 Si 2 4.000 2.001 1.999 0.001 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.001
272 Si 2 4.000 2.001 1.999 0.001 -0.000
273 Si 2 4.000 2.001 1.999 0.002 -0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.000
275 Si 2 4.000 2.001 1.999 0.001 0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.002 0.000
279 Si 2 4.000 2.001 1.999 0.002 -0.001
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.002 1.999 0.003 -0.001
282 Si 2 4.000 2.002 1.999 0.002 -0.001
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.002 1.999 0.003 -0.000
285 Si 2 4.000 2.002 1.999 0.003 -0.001
286 Si 2 4.000 2.002 1.999 0.003 -0.000
287 Si 2 4.000 2.002 1.999 0.003 -0.001
288 Si 2 4.000 2.001 1.999 0.002 -0.001
289 Si 2 4.000 2.001 1.999 0.002 -0.000
290 Si 2 4.000 2.001 2.000 0.001 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.001 -0.000
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.000 2.000 0.001 -0.000
297 Si 2 4.000 2.001 1.999 0.001 -0.000
298 Si 2 4.000 2.001 1.999 0.001 -0.000
299 Si 2 4.000 2.001 2.000 0.001 -0.000
300 Si 2 4.000 2.001 1.999 0.001 0.000
301 Si 2 4.000 2.001 1.999 0.001 -0.000
302 Si 2 4.000 2.001 1.999 0.001 0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 1.999 0.001 0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.001 1.999 0.001 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.001 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.002 0.000
313 Si 2 4.000 2.002 1.999 0.003 -0.001
314 Si 2 4.000 2.002 1.999 0.003 -0.001
315 Si 2 4.000 2.001 1.999 0.002 -0.000
316 Si 2 4.000 2.001 1.999 0.003 0.000
317 Si 2 4.000 2.002 1.999 0.003 -0.001
318 Si 2 4.000 2.001 1.999 0.003 -0.000
319 Si 2 4.000 2.002 1.999 0.003 -0.001
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 -0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.001 -0.000
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.000 1.999 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.000 2.000 0.001 -0.000
329 Si 2 4.000 2.001 1.999 0.001 -0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 -0.000
332 Si 2 4.000 2.001 1.999 0.001 0.000
333 Si 2 4.000 2.001 1.999 0.001 -0.000
334 Si 2 4.000 2.001 1.999 0.001 0.000
335 Si 2 4.000 2.001 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 0.000
337 Si 2 4.000 2.001 1.999 0.002 -0.000
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.001 2.000 0.001 -0.000
340 Si 2 4.000 2.001 1.999 0.002 0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 1.999 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.002 1.999 0.003 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.001
347 Si 2 4.000 2.001 1.999 0.002 -0.000
348 Si 2 4.000 2.001 1.999 0.002 0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.002 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.000
355 Si 2 4.000 2.001 1.999 0.001 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 2.000 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.001 2.000 0.001 -0.000
362 Si 2 4.000 2.001 1.999 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 -0.000
364 Si 2 4.000 2.001 1.999 0.001 -0.000
365 Si 2 4.000 2.001 1.999 0.001 -0.000
366 Si 2 4.000 2.001 2.000 0.001 -0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 1.999 0.001 0.000
369 Si 2 4.000 2.001 1.999 0.002 -0.001
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.001 1.999 0.001 -0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 1.999 0.001 -0.000
376 Si 2 4.000 2.001 1.999 0.001 0.000
377 Si 2 4.000 2.002 1.999 0.003 -0.001
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.001 1.999 0.002 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.001
382 Si 2 4.000 2.001 1.999 0.002 -0.001
383 Si 2 4.000 2.002 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 -0.000
385 Si 2 4.000 2.002 2.000 0.002 -0.001
386 Si 2 4.000 2.000 1.999 0.001 0.001
387 Si 2 4.000 1.971 1.968 0.004 0.061
388 Si 2 4.000 2.001 1.998 0.003 0.001
389 Si 2 4.000 2.001 2.000 0.001 -0.001
390 Si 2 4.000 2.002 2.000 0.002 -0.002
391 Si 2 4.000 2.002 2.000 0.003 -0.002
392 Si 2 4.000 2.000 1.998 0.002 0.001
393 Si 2 4.000 2.000 1.999 0.001 0.001
394 Si 2 4.000 2.001 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.001 0.000
396 Si 2 4.000 2.001 1.999 0.001 -0.000
397 Si 2 4.000 2.001 1.999 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.002 0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.001 1.999 0.002 0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.003 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 2.000 0.002 -0.001
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.001 1.998 0.003 0.000
410 Si 2 4.000 2.002 2.000 0.002 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.002 1.999 0.003 -0.001
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.002 1.999 0.003 -0.001
416 Si 2 4.000 2.002 1.999 0.003 -0.002
417 Si 2 4.000 2.001 1.998 0.002 0.001
418 Si 2 4.000 2.001 2.000 0.001 -0.000
419 Si 2 4.000 2.001 1.999 0.002 -0.000
420 Si 2 4.000 2.001 1.999 0.001 -0.000
421 Si 2 4.000 2.001 2.000 0.001 -0.000
422 Si 2 4.000 2.001 2.000 0.001 -0.001
423 Si 2 4.000 2.001 2.000 0.002 -0.001
424 Si 2 4.000 2.001 1.999 0.001 0.000
425 Si 2 4.000 2.001 2.000 0.001 -0.000
426 Si 2 4.000 2.001 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.001 0.000
428 Si 2 4.000 2.000 2.000 0.001 -0.000
429 Si 2 4.000 2.001 1.999 0.001 -0.000
430 Si 2 4.000 2.001 2.000 0.001 -0.000
431 Si 2 4.000 2.001 2.000 0.001 -0.001
432 Si 2 4.000 2.000 1.999 0.001 0.000
433 Si 2 4.000 2.001 1.999 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.002 -0.000
435 Si 2 4.000 2.001 1.999 0.002 0.000
436 Si 2 4.000 2.001 1.999 0.001 0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.001 2.000 0.001 -0.001
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.002 1.999 0.003 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.003 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.002 1.999 0.002 -0.001
448 Si 2 4.000 2.001 1.999 0.002 0.000
449 Si 2 4.000 2.001 1.999 0.002 0.000
450 Si 2 4.000 2.001 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.001 -0.000
453 Si 2 4.000 2.001 1.999 0.001 0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.001 -0.000
456 Si 2 4.000 2.001 1.999 0.001 0.000
457 Si 2 4.000 2.000 2.000 0.001 -0.000
458 Si 2 4.000 2.000 2.000 0.001 -0.000
459 Si 2 4.000 2.001 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.001 -0.000
461 Si 2 4.000 2.001 1.999 0.001 0.000
462 Si 2 4.000 2.001 2.000 0.001 -0.000
463 Si 2 4.000 2.000 2.000 0.001 -0.000
464 Si 2 4.000 2.000 1.999 0.001 0.000
465 Si 2 4.000 2.001 1.999 0.001 -0.000
466 Si 2 4.000 2.001 2.000 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.001 -0.000
468 Si 2 4.000 2.001 1.999 0.001 -0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 2.000 0.001 -0.000
472 Si 2 4.000 2.000 1.999 0.002 0.001
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 2.000 0.002 -0.001
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.001
479 Si 2 4.000 2.001 1.999 0.002 -0.001
480 Si 2 4.000 2.001 1.999 0.002 0.000
481 Si 2 4.000 2.000 1.999 0.002 0.001
482 Si 2 4.000 2.001 2.000 0.001 -0.001
483 Si 2 4.000 2.002 2.000 0.002 -0.002
484 Si 2 4.000 2.002 2.000 0.002 -0.002
485 Si 2 4.000 2.001 1.999 0.001 0.000
486 Si 2 4.000 2.001 2.000 0.001 -0.001
487 Si 2 4.000 2.002 2.000 0.002 -0.002
488 Si 2 4.000 2.002 2.000 0.001 -0.002
489 Si 2 4.000 2.000 2.000 0.001 -0.000
490 Si 2 4.000 2.000 2.000 0.001 -0.000
491 Si 2 4.000 2.001 2.000 0.001 -0.000
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.001 1.999 0.001 0.000
494 Si 2 4.000 2.001 2.000 0.001 -0.000
495 Si 2 4.000 2.001 2.000 0.001 -0.000
496 Si 2 4.000 2.000 1.999 0.001 0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.001 1.999 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 0.000
500 Si 2 4.000 2.001 2.000 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.001 2.000 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.002 1.999 0.002 -0.001
506 Si 2 4.000 2.000 1.999 0.002 0.001
507 Si 2 4.000 2.000 1.998 0.002 0.002
508 Si 2 4.000 2.001 1.998 0.002 0.001
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 1.999 0.003 -0.001
511 Si 2 4.000 2.002 1.999 0.002 -0.001
512 Si 2 4.000 1.971 1.968 0.004 0.061
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -23.89585597 Y= 45.45749482 Z= -35.12045015 Total= 62.21608946
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27388201 -0.24642239 -0.23751132 -0.23749054
-0.23745654 -0.23703367 -0.23701700 -0.23496563
-0.22811843 -0.22809625 -0.22808762 -0.22756301
-0.22752530 -0.22748696 -0.22722573 -0.22721202
-0.22720398 -0.22719561 -0.22718477 -0.22341393
-0.21816658 -0.21814897 -0.21814244 -0.21798695
-0.21797909 -0.21796815 -0.21791191 -0.21496449
-0.20804941 -0.20803793 -0.20800588 -0.20774390
-0.20773858 -0.20586151 -0.19997611 -0.19996095
-0.19994278 -0.19898267 -0.19894176 -0.19892955
-0.19888329 -0.19885970 -0.19868263 -0.19866521
-0.19864433 -0.19845892 -0.19845332 -0.19843411
-0.19836641 -0.19834596 -0.19833222 -0.19830489
-0.19829110 -0.19821674 -0.19819102 -0.19818239
-0.19812682 -0.19434819 -0.19113797 -0.19110699
-0.19108599 -0.19070598 -0.19068695 -0.19067465
-0.19050358 -0.19009081 -0.19008398 -0.19007578
-0.19007091 -0.19006058 -0.19005265 -0.19004345
-0.19003526 -0.19001909 -0.19001075 -0.18999087
-0.18997708 -0.18996425 -0.18995778 -0.18995170
-0.18994177 -0.18180131 -0.17322628 -0.17320256
-0.17309069 -0.17260793 -0.17258093 -0.17253569
-0.17250317 -0.17249701 -0.17247542 -0.17237211
-0.17235539 -0.17064718 -0.16910972 -0.16903649
-0.16902831 -0.16774212 -0.16773385 -0.16770826
-0.16763639 -0.16755193 -0.16754087 -0.16752306
-0.16752113 -0.16748701 -0.16747169 -0.16741472
-0.16740556 -0.16731144 -0.16729368 -0.16728060
-0.16726702 -0.16725324 -0.16723376 -0.16718665
-0.16718045 -0.16302032 -0.16170985 -0.16165796
-0.16161021 -0.16108430 -0.16007493 -0.16005639
-0.16002413 -0.15975485 -0.15973927 -0.15721370
-0.15381917 -0.15380154 -0.15373154 -0.15287024
-0.15285697 -0.15246109 -0.15242741 -0.15242219
-0.15241358 -0.15240826 -0.15238735 -0.15227806
-0.15225921 -0.15224824 -0.15223581 -0.15222436
-0.15221140 -0.15193791 -0.15192301 -0.15191277
-0.15190047 -0.15189490 -0.15186626 -0.14952388
-0.14839776 -0.14836680 -0.14834809 -0.14780112
-0.14778594 -0.14776300 -0.14772522 -0.14771548
-0.14767529 -0.14766720 -0.14766272 -0.14762511
-0.14760673 -0.14757791 -0.14756220 -0.14756105
-0.14755389 -0.14751342 -0.14750433 -0.14748548
-0.14748027 -0.14747120 -0.14743815 -0.14390971
-0.14292511 -0.14287321 -0.14285929 -0.14235793
-0.14233627 -0.14229171 -0.14212495 -0.14210411
-0.14209034 -0.14207686 -0.14205277 -0.14188082
-0.14187720 -0.14185346 -0.14184736 -0.14181995
-0.14180478 -0.14178772 -0.14176748 -0.14175434
-0.14172547 -0.14170277 -0.14167527 -0.13521796
-0.13386000 -0.13381997 -0.13381285 -0.13339014
-0.13337819 -0.13335408 -0.13306110 -0.13305855
-0.13303293 -0.13299167 -0.13298762 -0.13288739
-0.13286061 -0.13284823 -0.13281823 -0.13281502
-0.13273898 -0.13273106 -0.13271004 -0.13269347
-0.13268851 -0.13268102 -0.13263954 -0.11373641
-0.11107920 -0.11107786 -0.11106930 -0.11066393
-0.11064347 -0.11062682 -0.11055982 -0.11054770
-0.11048248 -0.11047082 -0.11045254 -0.10133129
-0.09675869 -0.09668807 -0.09653408 -0.09589942
-0.09588963 -0.09416676 -0.09351974 -0.09345113
-0.09338570 -0.09282978 -0.09279996 -0.09276003
-0.09274609 -0.09272053 -0.09258223 -0.09257828
-0.09253325 -0.09250448 -0.09247386 -0.09245167
-0.09238796 -0.09236266 -0.09233671 -0.09228381
-0.09223469 -0.09222154 -0.09216683 -0.09214062
-0.09212703 -0.08978487 -0.08950832 -0.08946611
-0.08943424 -0.08933416 -0.08930734 -0.08927762
-0.08926063 -0.08922571 -0.08921390 -0.08917675
-0.08915527 -0.07660384 -0.07450967 -0.07449827
-0.07448369 -0.07384268 -0.07383095 -0.07380686
-0.07377672 -0.07375876 -0.07367921 -0.07366247
-0.07363870 -0.06651849 -0.06502933 -0.06499748
-0.06493757 -0.06237982 -0.06019279 -0.06010495
-0.06004382 -0.05791554 -0.05788390 -0.05787195
-0.05786168 -0.05785447 -0.05781671 -0.05768712
-0.05767137 -0.05735619 -0.05734291 -0.05732282
-0.05730072 -0.05726310 -0.05725031 -0.05724133
-0.05721958 -0.05720433 -0.05719684 -0.05715071
-0.05709402 -0.05289975 -0.05110394 -0.05107066
-0.05103239 -0.05001066 -0.04998549 -0.04997237
-0.04975347 -0.04974472 -0.04960726 -0.04960364
-0.04959219 -0.04958760 -0.04957519 -0.04956358
-0.04944394 -0.04943255 -0.04935514 -0.04932901
-0.04932571 -0.04931606 -0.04930842 -0.04927865
-0.04925938 -0.04569961 -0.04512462 -0.04509945
-0.04506474 -0.04314314 -0.04312126 -0.04311548
-0.04293621 -0.04292639 -0.04290676 -0.04287490
-0.04284354 -0.04282911 -0.04277325 -0.04277111
-0.04276639 -0.04274351 -0.04273274 -0.04268075
-0.04267817 -0.04264733 -0.04263286 -0.04262575
-0.04260359 -0.04239303 -0.04235900 -0.04234676
-0.04232953 -0.04231137 -0.04229765 -0.04227774
-0.04224369 -0.04220892 -0.04219493 -0.04219089
-0.04218088 -0.04215231 -0.04213359 -0.04212447
-0.04209730 -0.04209074 -0.04207680 -0.04206540
-0.04205456 -0.04202368 -0.04201844 -0.04200265
-0.04197344 -0.03028156 -0.02887029 -0.02886352
-0.02885206 -0.02807907 -0.02806317 -0.02754006
-0.02752654 -0.02751155 -0.02746552 -0.02744084
-0.02741607 -0.02738781 -0.02736986 -0.02735538
-0.02733203 -0.02731916 -0.02730045 -0.02715074
-0.02714166 -0.02713828 -0.02712771 -0.02712378
-0.02710032 -0.01969964 -0.01952550 -0.01951302
-0.01949944 -0.01942067 -0.01938325 -0.01114109
-0.01051116 -0.01049140 -0.01046983 -0.00972755
-0.00970388 -0.00969875 -0.00968266 -0.00967271
-0.00964678 -0.00961518 -0.00960363 -0.00410991
-0.00403246 -0.00400964 -0.00397528 -0.00283481
-0.00280973 -0.00279945 -0.00261250 -0.00219641
-0.00218094 -0.00216828 -0.00216571 -0.00215723
-0.00214917 -0.00212083 -0.00211052 -0.00210407
-0.00209047 -0.00206216 -0.00205740 -0.00205376
-0.00204017 -0.00202878 -0.00200790 0.02585439
0.02591764 0.02601252 0.03028758 0.03327981
0.03328156 0.03331903 0.03363632 0.03365234
0.03374728 0.03376446 0.03384977 0.03385491
0.03387542 0.03392316 0.03392725 0.03394714
0.03413564 0.03416874 0.03418999 0.03419390
0.03419745 0.03421160 0.03426018 0.03426530
0.03427067 0.03428303 0.03428826 0.03429540
0.03430490 0.03430752 0.03431362 0.03433534
0.03435181 0.03437724 0.03440725 0.03622130
0.03623497 0.03624079 0.03671674 0.03674808
0.03701650 0.03702697 0.03703386 0.03707588
0.03708191 0.03708686 0.03709184 0.03719289
0.03726938 0.03727610 0.03728832 0.03730153
0.03731431 0.03732525 0.03745031 0.03745518
0.03747289 0.03748859 0.03749789 0.04616442
0.04619139 0.04622443 0.04700056 0.04745951
0.04748802 0.04750565 0.04760741 0.04890613
0.04892736 0.04895070 0.05069800 0.05070946
0.05083764 0.05083915 0.05084412 0.05086492
0.05087926 0.05089229 0.05095327 0.05322232
0.05322521 0.05323529 0.05431400 0.05444670
0.05446312 0.05446357 0.05447385 0.05448278
0.05456905 0.05457695 0.05459445 0.05773585
0.05776902 0.05782213 0.06035973 0.06164461
0.06166711 0.06180961 0.06181909 0.06184162
0.06219327 0.06219760 0.06221739 0.06223050
0.06223305 0.06225936 0.06230617 0.06231511
0.06233451 0.06233936 0.06235044 0.06235607
0.06240773 0.06241190 0.06243409 0.06248658
0.06252082 0.06252979 0.06253785 0.06254102
0.06259160 0.06435216 0.06436195 0.06440344
0.06523268 0.06533307 0.06537960 0.06545319
0.06546046 0.06547528 0.06548856 0.06550616
0.06551438 0.06560145 0.06561309 0.06562804
0.06563973 0.06566430 0.06567873 0.06569724
0.06571509 0.06573071 0.06573512 0.06574902
0.06576576 0.06603200 0.06604413 0.06607652
0.06619550 0.06621783 0.06623989 0.06675379
0.06677275 0.06678022 0.06679752 0.06680354
0.06688212 0.06690131 0.06694154 0.06695176
0.06696432 0.06698165 0.06701701 0.06715837
0.06717615 0.06718325 0.06721730 0.06722713
0.06724345 0.06874168 0.06875123 0.06877044
0.06892515 0.06892870 0.06893762 0.06896249
0.06898283 0.06900163 0.06900622 0.06901963
0.06902724 0.06903421 0.06904071 0.06905981
0.06906611 0.06907466 0.06908945 0.06912109
0.06913077 0.06914245 0.06914498 0.06915463
0.06916992 0.08344816 0.08347324 0.08352873
0.08746936 0.08751178 0.08753535 0.08834913
0.08837333 0.08841860 0.09059780 0.09062149
0.09062692 0.09066479 0.09067712 0.09071241
0.09072459 0.09073371 0.09086592 0.09092260
0.09094325 0.09096303 0.09097203 0.09101523
0.09102466 0.09103277 0.09109717 0.09110928
0.09113382 0.09119407 0.09120318 0.09134424
0.09177483 0.09177870 0.09179577 0.09215056
0.09216552 0.09218149 0.09243937 0.09250378
0.09252062 0.09252539 0.09255018 0.09255698
0.09284501 0.09285450 0.09287487 0.09289964
0.09291149 0.09292080 0.09292851 0.09293781
0.09294023 0.09299738 0.09301025 0.09301483
0.09302483 0.09302516 0.09309421 0.09319027
0.09320149 0.09322169 0.09325345 0.09326985
0.09330104 0.09330895 0.09334178 0.09547342
0.09548713 0.09551345 0.09653080 0.09654243
0.09655520 0.09679341 0.09680118 0.09680615
0.09681230 0.09682083 0.09684473 0.09692749
0.09693934 0.09694822 0.09695107 0.09696174
0.09698629 0.09699485 0.09701889 0.09703423
0.09743758 0.09744098 0.09745228 0.09752578
0.09754330 0.09755636 0.09767426 0.09768949
0.09769852 0.09771397 0.09772468 0.09773243
0.09774767 0.09776432 0.09777507 0.10061289
0.10061450 0.10067621 0.10117131 0.10140215
0.10141502 0.10147594 0.10148059 0.10151329
0.10168702 0.10169265 0.10172300 0.10181118
0.10181766 0.10182298 0.10186357 0.10187032
0.10187674 0.10191884 0.10193971 0.10204088
0.10207607 0.10212702 0.10213074 0.10308989
0.10310953 0.10311470 0.10325435 0.10326212
0.10327414 0.10332913 0.10335861 0.10337146
0.10337517 0.10338585 0.10340182 0.10931819
0.10938340 0.10941189 0.11083450 0.11086753
0.11089652 0.11103105 0.11105964 0.11110023
0.11117043 0.11122815 0.11124767 0.11131762
0.11132567 0.11133066 0.11134386 0.11135981
0.11136975 0.11137719 0.11139037 0.11145594
0.11148812 0.11149382 0.11151223 0.11296454
0.11299186 0.11302325 0.11311119 0.11312657
0.11314414 0.11319531 0.11321322 0.11322572
0.11323716 0.11324264 0.11324635 0.11325290
0.11326021 0.11327411 0.11327798 0.11328257
0.11329533 0.11330883 0.11331387 0.11333195
0.11333903 0.11336346 0.11336602 0.12116251
0.12119269 0.12124655 0.12266413 0.12268449
0.12272445 0.12275509 0.12280225 0.12281546
0.12287062 0.12293678 0.12294231 0.12381339
0.12383622 0.12386610 0.12396665 0.12436696
0.12438357 0.12460354 0.12463911 0.12464383
0.12475378 0.12476648 0.12477208 0.12478363
0.12480425 0.12480718 0.12482178 0.12484675
0.12491735 0.12492506 0.12494061 0.12494563
0.12496918 0.12497612 0.12498183 0.13087279
0.13087778 0.13092454 0.13224383 0.13226361
0.13226796 0.13236531 0.13245835 0.13246369
0.13247550 0.13260425 0.13260673 0.13336849
0.13339147 0.13341588 0.13379749 0.13380550
0.13381309 0.13388442 0.13389269 0.13390395
0.13391441 0.13394505 0.13396994 0.13398356
0.13400619 0.13403705 0.13404027 0.13408635
0.13416847 0.13418249 0.13419408 0.13421954
0.13425110 0.13426137 0.13432416 0.13826048
0.13829463 0.13830403 0.13924983 0.13928148
0.13945927 0.13948350 0.13950218 0.13968150
0.13973336 0.13974519 0.13977143 0.13978055
0.13986778 0.13987708 0.13989824 0.13990434
0.13991856 0.13993578 0.14005665 0.14007546
0.14008853 0.14010489 0.14010652 0.14207415
0.14222615 0.14223812 0.14227032 0.14262177
0.14263867 0.14290786 0.14295345 0.14302492
0.14326329 0.14331790 0.14332192 0.14339592
0.14341000 0.14344069 0.14349534 0.14355649
0.14356838 0.14514381 0.14517133 0.14520328
0.14534244 0.14535035 0.14538328 0.14540526
0.14546073 0.14589548 0.14589970 0.14592602
0.14595551 0.14597203 0.14598466 0.14598633
0.14605161 0.14605931 0.14608019 0.14610818
0.14612365 0.14622343 0.14623733 0.14627981
0.14629923 0.14839617 0.14847691 0.14849832
0.14853860 0.14855436 0.14858628 0.14860045
0.14863973 0.16100773 0.16103140 0.16106214
0.16232307 0.16233095 0.16234683 0.16249668
0.16250409 0.16252079 0.16280654 0.16281155
0.16285013 0.16390778 0.16393921 0.16399535
0.16418086 0.16419517 0.16426180 0.16430467
0.16432279 0.16432619 0.16432977 0.16433224
0.16434685 0.16437165 0.16439140 0.16440557
0.16441939 0.18051403 0.18054786 0.18055388
0.18117590 0.18118638 0.18133677 0.18136287
0.18136654 0.18155094 0.18156297 0.18160020
0.18161806 0.19171249 0.19181441 0.19196354
0.21897486
Fermi Energy [eV] : 5.958609
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27375554 -0.24634871 -0.23743578 -0.23741210
-0.23737678 -0.23696135 -0.23694137 -0.23489191
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0.18142056 0.18158614 0.18161116 0.18163636
0.18166320 0.19175233 0.19192383 0.19222778
Fermi Energy [eV] : 5.230784
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21525455 0.21605597 0.21610657 0.21616410
0.21634766 0.21694666 0.21977919 0.22021606
0.22024168 0.22031341 0.22034662 0.23292945
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0.28448175 0.28449365 0.28450245 0.28451204
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0.29332178 0.29415313 0.29422133 0.29422583
0.29467435 0.29469040 0.29507109 0.29512689
0.29514300 0.29530561 0.29531768 0.29532648
0.29535864 0.29536717 0.29537470 0.29541603
0.29543025 0.29546049 0.29565093 0.29568161
0.29568535 0.29569545 0.29572335 0.29572998
0.29902436 0.29904258 0.29906830 0.29908634
0.30012566 0.30013363 0.30016585 0.30020853
0.30022863 0.30033351 0.30035124 0.30038269
0.30040870 0.30042532 0.30047248 0.30061476
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0.30337140 0.30351688 0.30352521 0.30357108
0.30521622 0.30525907 0.30526276 0.30552027
0.30555049 0.30557376 0.30564226 0.30564490
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1.39922800 1.39925182 1.39963067 1.39964923
1.39977553 1.39980713 1.39984637 1.40001418
1.40002872 1.40009885 1.40010215 1.40011604
1.40014189 1.40014712 1.40021820 1.40038879
1.40046259 1.40048660 1.40051220 1.40052407
1.40056793 1.40057956 1.40065946 1.40889235
1.40891124 1.40893309 1.40953786 1.40955958
1.40956566 1.40957473 1.40959888 1.40961480
1.40962929 1.40968073 1.40984047 1.40986259
1.40987559 1.40989434 1.40992084 1.41011296
1.41018119 1.41021100 1.41025130 1.41028276
1.41032517 1.41034387 1.41038602 1.43100794
1.43118398 1.43124711 1.43131413 1.43137546
1.43143869 1.43149648 1.43207624 1.45285890
1.45287327 1.45288954 1.45357388 1.45360712
1.45362037 1.45406430 1.45407495 1.45408862
1.45410724 1.45411151 1.45411531 1.46122396
1.46124629 1.46128259 1.46134896 1.46136824
1.46176467 1.46178474 1.46179115 1.46184787
1.46185929 1.46189235 1.46190509 1.47707133
1.47710218 1.47715062 1.47730900 1.47733095
1.47788901 1.47792333 1.47798207 1.47824931
1.47825026 1.47827319 1.47827997 1.47837461
1.47839024 1.47844414 1.47844770 1.47848313
1.47858750 1.47866565 1.47870853 1.47871813
1.47874282 1.47878921 1.47885598 1.48524407
1.48526386 1.48527853 1.48619056 1.48623967
1.48625696 1.48658858 1.48661431 1.48664043
1.48680530 1.48681340 1.48686248 1.48796289
1.48890820 1.48894955 1.48915205 1.48922428
1.48926091 1.49390980 1.49426049 1.49430931
1.49443597 1.49444642 1.49447552 1.49514637
1.49518916 1.49522019 1.49528023 1.49529578
1.49532204 1.49535005 1.49538224 1.49540128
1.49542775 1.49547317 1.49553012 1.49564329
1.49565829 1.49568466 1.49572459 1.49577655
1.49580867 1.49622379 1.49627298 1.49630482
1.49635057 1.49647326 1.49653112 1.49654470
1.49658968 1.50607286 1.50607760 1.50609481
1.50614027 1.50618854 1.50624315 1.50653221
1.50655406 1.50656444 1.50661514 1.50663287
1.50665631 1.50667103 1.50669863 1.50671604
1.50673606 1.50679594 1.50684299 1.50685800
1.50688548 1.50692970 1.50693662 1.50696539
1.50699652 1.51162872 1.51164615 1.51167443
1.51250437 1.51252370 1.51254373 1.51256799
1.51260597 1.51265065 1.51266045 1.51266650
1.51269350 1.51275482 1.51277259 1.51280460
1.51283219 1.52300705 1.52310744 1.52312917
1.52321249 1.52325432 1.52332202 1.52357821
1.52359940 1.52396912 1.52400701 1.52402357
1.52408687 1.58021553 1.58064478 1.58079413
1.58095007 1.58115763 1.58118080 1.58148212
1.58164286 1.58181880 1.58216691 1.58222525
1.58245299 1.58354952 1.58365179 1.58378458
1.58381911 1.58389956 1.58406297 1.58453459
1.58457926 1.58460242 1.58461519 1.58469149
1.58472674 1.58479534 1.58489115 1.58492439
1.58498683 1.58501629 1.58504905 1.58507558
1.58509242 1.58513488 1.58516138 1.58521211
1.58531728 1.58969166 1.58974020 1.58979623
1.59267941 1.59273706 1.59291799 1.59299190
1.59312150 1.59411341 1.59411757 1.59417642
1.59426572 1.59433182 1.59439714 1.59444366
1.59446113 1.59449792 1.59451307 1.59455373
1.59457514 1.59468443 1.59471927 1.59473890
1.59479411 1.59485034 1.59492788 1.59495104
1.59764640 1.59776018 1.59778701 1.59783828
1.59799985 1.59823071 1.59836424 1.59842811
1.59846826 1.59848735 1.59853947 1.59860934
1.59863366 1.59865017 1.59869440 1.59906609
1.59923337 1.59924940 1.59956616 1.59961952
1.59965330 1.59973239 1.59974445 1.59984119
1.59991940 1.59994314 1.60001968 1.60004954
1.60007886 1.60009347 1.60013024 1.60016950
1.60019750 1.60041959 1.60043920 1.60046799
1.60374181 1.60377920 1.60381564 1.60431827
1.60432939 1.60454919 1.60457560 1.60459324
1.60462438 1.60468809 1.60479669 1.60481477
1.60482049 1.60484084 1.60488057 1.60489710
1.60490875 1.60493027 1.60502630 1.60513266
1.60517158 1.60519861 1.60531993 1.60535738
1.60538595 1.60545482 1.60549300 1.60554571
1.60560900 1.60564790 1.60566667 1.60572348
1.60574281 1.60581911 1.60589413 1.60597697
1.61382087 1.61430758 1.61441140 1.61446986
1.61462955 1.61469641 1.61488884 1.61492739
1.61510129 1.61512828 1.61517618 1.61522679
1.61531657 1.61535152 1.61543180 1.61545368
1.61552907 1.61555364 1.61563651 1.61568020
1.61569457 1.61603201 1.61605470 1.61616366
1.62633004 1.62639455 1.62644478 1.62648499
1.62662943 1.62675608 1.62682975 1.62685557
1.64555756 1.64563926 1.64565547 1.64572534
1.64578050 1.64603952 1.64608305 1.64611974
1.64624638 1.64629561 1.64635364 1.64637517
1.64641123 1.64645995 1.64652254 1.64656814
1.64661264 1.64674229 1.64678741 1.64680659
1.64681647 1.64684526 1.64692574 1.64705325
1.65518559 1.65532793 1.65544151 1.65545796
1.65557642 1.65570412 1.65577394 1.65578942
1.65580160 1.65588898 1.65600157 1.65604647
1.66369610 1.66374766 1.66390200 1.66394938
1.66399577 1.66403647 1.66411703 1.66416724
1.66418223 1.66423184 1.66426449 1.66437831
1.66503875 1.66509662 1.66519673 1.66525055
1.66534062 1.66541150 1.66548375 1.66552751
1.66563759 1.66572075 1.66576814 1.66589078
1.68705383 1.68707198 1.68708911 1.68712738
1.68715810 1.68783600 1.70403081 1.70405158
1.70506102 1.70507268 1.70509326 1.70516055
1.70519169 1.70528193 1.70530217 1.70549002
1.70555516 1.70558918 1.70563408 1.70565455
1.70566298 1.70568410 1.70571675 1.70577066
1.70578508 1.70582411 1.70587128 1.70591259
1.70594227 1.70600792 1.70822050 1.70823704
1.70826184 1.70828089 1.70831295 1.70840751
1.70844001 1.70850260 1.70851483 1.70853948
1.70854734 1.70857392 1.70863912 1.70865582
1.70869563 1.70872404 1.70873247 1.70882237
1.70883660 1.70890385 1.70894241 1.70898760
1.70900823 1.70909483 1.70969498 1.70992283
1.71022341 1.71785474 1.71788603 1.71794684
1.71847897 1.71852005 1.71863467 1.71866106
1.71868559 1.71890491 1.71910858 1.71911623
1.71912411 1.71914749 1.71919953 1.71922347
1.71922902 1.71924207 1.71925050 1.71933065
1.71935670 1.71936900 1.72003759 1.72005384
1.72010568 1.73281644 1.73283543 1.73293412
1.73295781 1.73298172 1.73302674 1.73313063
1.73317640 1.73319486 1.73323912 1.73332165
1.73332380 1.73338459 1.73347139 1.73355847
1.73357315 1.74729407 1.74902745 1.74906811
1.74925031 1.74950957 1.74954872 1.74975663
1.74995850 1.75013628 1.75019372 1.75026912
1.75033739 1.75042951 1.75048917 1.75062989
1.75104758 1.75113159 1.75116491 1.75123104
1.75130366 1.75134982 1.75138445 1.75140784
1.75147516 1.75148041 1.75154911 1.75156403
1.75159308 1.75161420 1.75165978 1.75168103
1.75172021 1.75173323 1.75177975 1.75180177
1.75184090 1.75188385 1.75189819 1.75192653
1.75202281 1.75206357 1.75209651 1.75222480
1.75227199 1.75233501 1.75298009 1.75307737
1.75319230 1.76557704 1.76560809 1.76564587
1.76571725 1.76582426 1.76594905 1.76598239
1.76606821 1.76617857 1.76628392 1.76634137
1.76643152 1.76651575 1.76664940 1.76677241
1.76679505 1.76683333 1.76689444 1.76691510
1.76714300 1.76720991 1.76752305 1.76757118
1.76763763 1.77479935 1.77486459 1.77490840
1.77504242 1.77513580 1.77532528 1.77537936
1.77540209 1.77542057 1.77547229 1.77552311
1.77555530 1.77562886 1.77566478 1.77570742
1.77578449 1.77587433 1.77591170 1.77592602
1.77601118 1.77605451 1.77707594 1.77713403
1.77716845 1.78698252 1.78699495 1.78702551
1.78702989 1.78708290 1.78736383 1.78737549
1.78739751 1.78753253 1.78754670 1.78756869
1.78761356 1.78765690 1.78771491 1.78776305
1.78779875 1.78782436 1.78786252 1.78787250
1.78789021 1.78794484 1.78812534 1.78818904
1.78821041 1.79177047 1.79278468 1.79287319
1.79294043 1.79319473 1.79322205 1.79328762
1.79330710 1.79335486 1.79337519 1.79348312
1.79350368 1.80542886 1.80544696 1.80554697
1.80560709 1.80562039 1.80593923 1.80600505
1.80602264 1.80610707 1.80612650 1.80616691
1.80617848 1.80619614 1.80622155 1.80624608
1.80626517 1.80627686 1.80631278 1.80633202
1.80635656 1.80642420 1.80671796 1.80682001
1.80688763 1.80954349 1.80956698 1.80963940
1.80966152 1.80968757 1.80973742 1.80984140
1.80986646 1.80990542 1.80998489 1.81003965
1.81015066 1.82550385 1.82559943 1.82562785
1.82565554 1.82567674 1.82581036 1.82583721
1.82591011 1.82602006 1.82612333 1.82618275
1.82629111 1.92800106 1.92803167 1.92808925
1.92811935 1.92821567 1.92827938 1.92836301
1.92841111 1.92850368 1.92906582 1.92913762
1.92923266 1.95712789 1.95720031 1.95738049
1.95795570 1.95806047 1.95810898 1.95816083
1.95817817 1.95819870 1.95855993 1.95870405
1.95878730 1.95886696 1.95897501 1.95897781
1.95906143 1.95910361 1.95945467 3.14715974
3.33924073 3.35863867 3.35865994 3.35869157
3.35917012 3.35918282 3.36821166 3.37318721
3.37323347 3.37332676 3.37423250 3.37436701
3.37441037 3.37458786 3.37584409 3.37586742
3.37590657 3.37592888 3.37594914 3.37596987
3.37598666 3.37606487 3.37608382 3.37610640
3.37615377 3.37616651 3.38079067 3.38246831
3.38250237 3.38264000 3.38692746 3.38699990
3.38708059 3.38730743 3.39108955 3.39126977
3.39133028 3.39139266 3.39223093 3.39225809
3.39236832 3.39240254 3.39242897 3.39247766
3.39249435 3.39252487 3.39272129 3.39273539
3.39274417 3.39276270 3.39279187 3.39280965
3.39284672 3.39288929 3.39364830 3.39408941
3.39415090 3.39418611 3.39454542 3.39454877
3.39473908 3.39475604 3.39479906 3.39482213
3.39510619 3.39513398 3.39515158 3.39516223
3.39518699 3.39520741 3.39531626 3.39534715
3.39539122 3.39544776 3.39547627 3.39552323
3.39553674 3.39556545 3.39557091 3.39558996
3.39562255 3.39570636 3.39579655 3.39579983
3.39583880 3.39585087 3.39585725 3.39589035
3.39590421 3.39592197 3.39594717 3.39596131
3.39599331 3.39601366 3.39603201 3.39605449
3.39607787 3.39608447 3.39610837 3.39611740
3.39612578 3.39613914 3.39615241 3.39616353
3.39617266 3.39623784 3.39625741 3.39627580
3.39889091 3.39901032 3.39905149 3.39909912
3.39975291 3.39976270 3.39980060 3.39981470
3.39981809 3.39983431 3.39990929 3.39992090
3.40098722 3.40146425 3.40151408 3.40163819
3.40468153 3.40669464 3.40671465 3.40674694
3.40680914 3.40688542 3.40692522 3.40704315
3.40751334 3.40753608 3.40762873 3.40767286
3.40770906 3.40777405 3.40780563 3.40800812
3.40804001 3.40818547 3.40823644 3.40827080
3.40827788 3.40829769 3.40832120 3.40838299
3.40840569 3.40843352 3.40847825 3.40851059
3.40856535 3.40861335 3.40869028 3.40948989
3.40952579 3.40958753 3.40970466 3.40972633
3.40981646 3.40986240 3.40988405 3.41008007
3.41020656 3.41021075 3.41024412 3.41043352
3.41044312 3.41046426 3.41056278 3.41057936
3.41060062 3.41074100 3.41075555 3.41079282
3.41083693 3.41088917 3.41089793 3.41094375
3.41094963 3.41099808 3.41101264 3.41102919
3.41105977 3.41106658 3.41110355 3.41112721
3.41113993 3.41115576 3.41117871 3.41120809
3.41123307 3.41125520 3.41126066 3.41127997
3.41128544 3.41131005 3.41131643 3.41132932
3.41135474 3.41135837 3.41138647 3.41139575
3.41139735 3.41140240 3.41141078 3.41146138
3.41147823 3.41148757 3.41173584 3.41175413
3.41178629 3.41179497 3.41182978 3.41186274
3.41187344 3.41191711 3.41195059 3.41198735
3.41202649 3.41205537 3.41210173 3.41211347
3.41213197 3.41216394 3.41218342 3.41222079
3.41253894 3.41256237 3.41259832 3.41260187
3.41261311 3.41261560 3.41262438 3.41263141
3.41264268 3.41264874 3.41266934 3.41269532
3.41271648 3.41273382 3.41274302 3.41275596
3.41276764 3.41277228 3.41302790 3.41325338
3.41330573 3.41333837 3.41364373 3.41365291
3.41370565 3.41371382 3.41372527 3.41373165
3.41409931 3.41414604 3.41420137 3.41433519
3.41449763 3.41454219 3.41456318 3.41460714
3.41466859 3.41498635 3.41502289 3.41507209
3.41507980 3.41516798 3.41519188 3.41520148
3.41521244 3.41522558 3.41523124 3.41524263
3.41524702 3.41529874 3.41531118 3.41532840
3.41543636 3.41548983 3.41563130 3.41568308
3.41569296 3.41574007 3.41576308 3.41579935
3.41608579 3.41615319 3.41626438 3.41629174
3.41633986 3.41637918 3.41639007 3.41640376
3.41643797 3.41646361 3.41649207 3.41653477
3.41654941 3.41657665 3.41658552 3.41658886
3.41662730 3.41667216 3.41668144 3.41669897
3.41670894 3.41673363 3.41674631 3.41679603
3.41683159 3.41687116 3.41690089 3.41693013
3.41695169 3.41697839 3.41715160 3.41729335
3.41729671 3.41731522 3.41742888 3.41745705
3.41747843 3.41752095 3.41754398 3.41771468
3.41773976 3.41779107 3.41834413 3.41837863
3.41839710 3.41841725 3.41843074 3.41846810
3.41849152 3.41853902 3.41855999 3.41857681
3.41859071 3.41859554 3.41860207 3.41860921
3.41861673 3.41862570 3.41864538 3.41868674
3.41868963 3.41872525 3.41877119 3.41877567
3.41878625 3.41885805 3.41893712 3.41895925
3.41898769 3.41901574 3.41903435 3.41904602
3.41912301 3.41915436 3.41919066 3.41922056
3.41924512 3.41925047 3.41926608 3.41927102
3.41928662 3.41935561 3.41937798 3.41938725
3.41941860 3.41943425 3.41945494 3.41950656
3.41950973 3.41951709 3.41952067 3.41953506
3.41955045 3.41958516 3.41959239 3.41961379
3.41975198 3.41979697 3.41981074 3.41987496
3.41989836 3.41991390 3.41995274 3.41996935
3.41998514 3.42000623 3.42003376 3.42006522
3.42007682 3.42010630 3.42013033 3.42017055
3.42019943 3.42021638 3.42022863 3.42023679
3.42025465 3.42028091 3.42030115 3.42031902
3.42042365 3.42044305 3.42044749 3.42045437
3.42048389 3.42048784 3.42049920 3.42050100
3.42052541 3.42053785 3.42055406 3.42056746
3.42065143 3.42067093 3.42068014 3.42070243
3.42072121 3.42074423 3.42116152 3.42120877
3.42122327 3.42124054 3.42125702 3.42127230
3.42129219 3.42130114 3.42131948 3.42133583
3.42137275 3.42139097 3.42160896 3.42162837
3.42164469 3.42165927 3.42167268 3.42175555
3.42178832 3.42179508 3.42184803 3.42186933
3.42187275 3.42192576 3.42198666 3.42202760
3.42206210 3.42206787 3.42210977 3.42211737
3.42231727 3.42233215 3.42233601 3.42235867
3.42237550 3.42237896 3.42238814 3.42239629
3.42240550 3.42241853 3.42243254 3.42243602
3.42244453 3.42245233 3.42246419 3.42247265
3.42248169 3.42249178 3.42249760 3.42250418
3.42251493 3.42252279 3.42253278 3.42254365
3.42255202 3.42256327 3.42257000 3.42257833
3.42259105 3.42259497 3.42260603 3.42260795
3.42262411 3.42263297 3.42264476 3.42264942
3.42293314 3.42295292 3.42297339 3.42297754
3.42297874 3.42299160 3.42300527 3.42302370
3.42303256 3.42304540 3.42305186 3.42305991
3.42362181 3.42364935 3.42365557 3.42366415
3.42366996 3.42367844 3.47343035
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21480546 0.21616140 0.21623619 0.21624676
0.21643020 0.21648071 0.21985777 0.22025620
0.22035786 0.22038394 0.22041417 0.22043102
0.23309265 0.23504798 0.23505315 0.23507638
0.23562844 0.23563821 0.23660858 0.23779657
0.23780528 0.23783291 0.23807452 0.23809151
0.23829437 0.23831384 0.23831784 0.23844447
0.23846168 0.23847027 0.24427113 0.24842275
0.24843364 0.24844927 0.24952356 0.24953318
0.24954738 0.24974194 0.24974573 0.24987773
0.25019181 0.25020284 0.25022164 0.25026062
0.25029674 0.25030645 0.25031599 0.25032294
0.25033196 0.25034483 0.25035722 0.25036990
0.25037638 0.25038206 0.25040307 0.25041739
0.25042968 0.25044892 0.25270214 0.25284826
0.25285502 0.25286948 0.25292783 0.25293880
0.25989053 0.26263103 0.26268603 0.26271273
0.26501234 0.26508045 0.26542927 0.26543752
0.26544671 0.26593483 0.26593948 0.26597617
0.26608963 0.26610501 0.26612245 0.26616061
0.26617466 0.26619420 0.26641020 0.26642817
0.26643113 0.26643372 0.26644999 0.26645949
0.26648139 0.26702060 0.26702860 0.26704596
0.26724111 0.26768473 0.26770358 0.26771141
0.26771904 0.26774033 0.26777639 0.26786769
0.26789477 0.26790238 0.26794862 0.26795215
0.26795686 0.26796979 0.26799795 0.26800869
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3.42213568 3.42233883 3.42234871 3.42235329
3.42237325 3.42238908 3.42239362 3.42240540
3.42241800 3.42242625 3.42243311 3.42244844
3.42245177 3.42246228 3.42246742 3.42248427
3.42248943 3.42250156 3.42251230 3.42251706
3.42252541 3.42253113 3.42254515 3.42255143
3.42256197 3.42257179 3.42257997 3.42259224
3.42259895 3.42260901 3.42261434 3.42262421
3.42262849 3.42264111 3.42265049 3.42266275
3.42267058 3.42295481 3.42297087 3.42299104
3.42299536 3.42299878 3.42301093 3.42302615
3.42304179 3.42305453 3.42306519 3.42307029
3.42307991 3.42363670 3.42366684 3.42367665
3.42368461 3.42369041 3.42369871 3.47351498
HOMO - LUMO gap [eV] : -0.101235
HOMO - LUMO gap [eV] : 0.614370
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.059657652866690
-------- Informations at step = 1 ------------
Optimization Method = LBFGS
Total Energy = -2018.0596576529
Real energy change = -0.0054140772
Decrease in energy = YES
Used time = 214.458
Convergence check :
Max. step size = 0.0252552411
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0028098627
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0011950156
Conv. limit for gradients = 0.0001500000
Conv. for gradients = NO
RMS gradient = 0.0001959387
Conv. limit for RMS grad. = 0.0001000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00015778 -2017.9005318040 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00012663 -2017.9462617305 -4.57E-02
3 OT DIIS 0.15E+00 2.5 0.00005942 -2018.0293976140 -8.31E-02
4 OT DIIS 0.15E+00 2.5 0.00002723 -2018.0540913738 -2.47E-02
5 OT DIIS 0.15E+00 2.5 0.00001558 -2018.0587473816 -4.66E-03
6 OT DIIS 0.15E+00 2.5 0.00001008 -2018.0602083308 -1.46E-03
7 OT DIIS 0.15E+00 2.5 0.00000691 -2018.0608231719 -6.15E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996306 -0.0000003694
Total charge density on r-space grids: -0.0000003692
Total charge density g-space grids: -0.0000003692
Overlap energy of the core charge distribution: 0.00000000339864
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78494592532365
Hartree energy: 2749.49891701886736
Exchange-correlation energy: -617.10969535260051
Total energy: -2018.06082317192727
outer SCF iter = 1 RMS gradient = 0.69E-05 energy = -2018.0608231719
outer SCF loop converged in 1 iterations or 7 steps
Integrated absolute spin density : 1.1353002745
Ideal and single determinant S**2 : 0.750000 0.750434
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.485164 2.482125 0.032711 0.003039
2 Si 2 2.001872 1.999747 -0.001619 0.002126
3 Si 2 2.002174 1.999897 -0.002072 0.002277
4 Si 2 2.002529 1.999742 -0.002271 0.002788
5 Si 2 2.002697 2.000590 -0.003287 0.002107
6 Si 2 2.003044 2.000081 -0.003125 0.002963
7 Si 2 2.003572 1.999912 -0.003484 0.003659
8 Si 2 2.000783 1.999220 -0.000002 0.001563
9 Si 2 2.001385 2.000000 -0.001384 0.001385
10 Si 2 2.000326 1.999012 0.000662 0.001313
11 Si 2 2.000463 1.999545 -0.000008 0.000919
12 Si 2 2.000812 1.999348 -0.000160 0.001465
13 Si 2 2.000838 1.999254 -0.000092 0.001583
14 Si 2 2.001309 1.999024 -0.000332 0.002285
15 Si 2 2.001414 1.999135 -0.000550 0.002279
16 Si 2 2.000626 1.999452 -0.000078 0.001174
17 Si 2 2.001133 1.999017 -0.000150 0.002116
18 Si 2 2.000668 1.998734 0.000598 0.001934
19 Si 2 2.000494 1.999354 0.000151 0.001140
20 Si 2 2.000820 1.999365 -0.000186 0.001455
21 Si 2 2.001600 1.998753 -0.000353 0.002847
22 Si 2 2.002214 1.998375 -0.000589 0.003839
23 Si 2 2.001503 1.998762 -0.000265 0.002741
24 Si 2 2.001146 1.999621 -0.000767 0.001525
25 Si 2 2.002850 1.998897 -0.001747 0.003954
26 Si 2 1.989677 1.985749 0.024574 0.003928
27 Si 2 2.000392 1.998343 0.001264 0.002049
28 Si 2 2.000810 1.998342 0.000848 0.002468
29 Si 2 2.003874 1.999760 -0.003634 0.004113
30 Si 2 2.004774 1.998890 -0.003664 0.005883
31 Si 2 2.002949 1.998625 -0.001575 0.004324
32 Si 2 2.000987 1.998390 0.000623 0.002597
33 Si 2 2.001877 1.999573 -0.001450 0.002304
34 Si 2 2.000840 1.999019 0.000141 0.001821
35 Si 2 2.001008 1.998915 0.000078 0.002093
36 Si 2 2.001016 1.999143 -0.000158 0.001873
37 Si 2 2.000655 1.999576 -0.000232 0.001079
38 Si 2 2.001236 1.998904 -0.000140 0.002333
39 Si 2 2.001571 1.998818 -0.000389 0.002753
40 Si 2 2.000631 1.999423 -0.000054 0.001208
41 Si 2 2.000201 1.998964 0.000835 0.001236
42 Si 2 2.000578 1.999173 0.000249 0.001404
43 Si 2 2.000389 1.999343 0.000268 0.001047
44 Si 2 2.000627 1.999572 -0.000198 0.001055
45 Si 2 2.000609 1.999321 0.000070 0.001288
46 Si 2 2.001153 1.999078 -0.000231 0.002075
47 Si 2 2.001042 1.999287 -0.000329 0.001755
48 Si 2 2.000565 1.999656 -0.000221 0.000909
49 Si 2 2.001019 1.999255 -0.000274 0.001764
50 Si 2 2.000492 1.998844 0.000664 0.001649
51 Si 2 2.000523 1.999138 0.000339 0.001386
52 Si 2 2.000716 1.999532 -0.000248 0.001184
53 Si 2 2.001253 1.998879 -0.000132 0.002374
54 Si 2 2.001757 1.998482 -0.000239 0.003275
55 Si 2 2.001460 1.998987 -0.000447 0.002473
56 Si 2 2.000778 1.999530 -0.000308 0.001249
57 Si 2 2.001405 1.998094 0.000500 0.003311
58 Si 2 2.001229 1.998688 0.000082 0.002541
59 Si 2 2.000984 1.999013 0.000003 0.001970
60 Si 2 2.000985 1.999297 -0.000282 0.001689
61 Si 2 2.001692 1.998811 -0.000503 0.002881
62 Si 2 2.002556 1.998558 -0.001114 0.003998
63 Si 2 2.002045 1.998349 -0.000394 0.003695
64 Si 2 2.001186 1.999206 -0.000392 0.001979
65 Si 2 2.000912 1.999014 0.000074 0.001898
66 Si 2 2.000508 1.999336 0.000156 0.001173
67 Si 2 2.000819 1.999037 0.000144 0.001783
68 Si 2 2.001212 1.999240 -0.000451 0.001972
69 Si 2 2.000664 1.999581 -0.000245 0.001082
70 Si 2 2.000911 1.998989 0.000100 0.001922
71 Si 2 2.001615 1.998795 -0.000410 0.002820
72 Si 2 2.000778 1.999731 -0.000509 0.001048
73 Si 2 2.000428 1.999616 -0.000045 0.000812
74 Si 2 2.000359 1.999358 0.000283 0.001001
75 Si 2 2.000301 1.999498 0.000201 0.000803
76 Si 2 2.000426 1.999512 0.000062 0.000914
77 Si 2 2.000556 1.999445 -0.000001 0.001112
78 Si 2 2.001104 1.999208 -0.000312 0.001895
79 Si 2 2.000942 1.999193 -0.000135 0.001749
80 Si 2 2.000494 1.999689 -0.000182 0.000805
81 Si 2 2.000958 1.999324 -0.000282 0.001634
82 Si 2 2.000431 1.999087 0.000481 0.001344
83 Si 2 2.000356 1.999217 0.000428 0.001139
84 Si 2 2.000642 1.999575 -0.000218 0.001067
85 Si 2 2.001326 1.998888 -0.000214 0.002439
86 Si 2 2.001798 1.998686 -0.000484 0.003113
87 Si 2 2.001453 1.998990 -0.000443 0.002463
88 Si 2 2.000718 1.999484 -0.000202 0.001235
89 Si 2 2.001556 1.998796 -0.000353 0.002760
90 Si 2 2.000759 1.998781 0.000460 0.001978
91 Si 2 2.000598 1.998763 0.000640 0.001835
92 Si 2 2.001076 1.999192 -0.000268 0.001884
93 Si 2 2.001682 1.998833 -0.000515 0.002849
94 Si 2 2.001904 1.998239 -0.000143 0.003665
95 Si 2 2.002288 1.998355 -0.000644 0.003933
96 Si 2 2.001325 1.999090 -0.000415 0.002235
97 Si 2 2.001722 1.999497 -0.001219 0.002226
98 Si 2 2.000087 1.998572 0.001341 0.001515
99 Si 2 2.000925 1.998043 0.001033 0.002882
100 Si 2 1.991998 1.985564 0.022438 0.006433
101 Si 2 2.002501 2.000755 -0.003256 0.001747
102 Si 2 2.001603 1.999405 -0.001008 0.002198
103 Si 2 2.003980 1.999651 -0.003631 0.004329
104 Si 2 2.000050 1.998787 0.001163 0.001264
105 Si 2 1.999877 1.999068 0.001055 0.000810
106 Si 2 2.000330 1.999237 0.000434 0.001093
107 Si 2 2.000551 1.999780 -0.000331 0.000772
108 Si 2 2.000674 1.999618 -0.000292 0.001056
109 Si 2 2.000765 1.999416 -0.000180 0.001349
110 Si 2 2.001047 1.999089 -0.000136 0.001957
111 Si 2 2.001589 1.999636 -0.001224 0.001953
112 Si 2 2.000495 1.999638 -0.000133 0.000857
113 Si 2 2.000949 1.999270 -0.000219 0.001679
114 Si 2 2.000479 1.998812 0.000709 0.001667
115 Si 2 2.000330 1.999233 0.000437 0.001096
116 Si 2 2.000571 1.999402 0.000027 0.001169
117 Si 2 2.001572 1.998824 -0.000396 0.002749
118 Si 2 2.002088 1.998476 -0.000564 0.003613
119 Si 2 2.001444 1.998819 -0.000263 0.002625
120 Si 2 2.000819 1.999494 -0.000313 0.001324
121 Si 2 2.001510 1.997902 0.000588 0.003608
122 Si 2 2.002119 1.999215 -0.001334 0.002904
123 Si 2 2.000721 1.998726 0.000554 0.001995
124 Si 2 2.002272 1.999862 -0.002134 0.002409
125 Si 2 2.003845 1.999818 -0.003663 0.004027
126 Si 2 2.002604 1.998034 -0.000639 0.004570
127 Si 2 2.002642 1.998232 -0.000873 0.004410
128 Si 2 2.002554 1.999870 -0.002423 0.002684
129 Si 2 2.002948 1.998881 -0.001829 0.004067
130 Si 2 2.000426 1.998971 0.000603 0.001455
131 Si 2 2.001193 1.998918 -0.000111 0.002276
132 Si 2 2.001219 1.999127 -0.000346 0.002091
133 Si 2 2.001718 1.998919 -0.000637 0.002798
134 Si 2 2.001370 1.999114 -0.000484 0.002256
135 Si 2 2.001590 1.998403 0.000006 0.003187
136 Si 2 2.000951 1.999215 -0.000166 0.001735
137 Si 2 2.001176 1.998295 0.000529 0.002880
138 Si 2 2.000240 1.999055 0.000705 0.001185
139 Si 2 2.000684 1.999486 -0.000170 0.001199
140 Si 2 2.000576 1.999503 -0.000079 0.001074
141 Si 2 2.001575 1.998825 -0.000401 0.002750
142 Si 2 2.001274 1.999054 -0.000328 0.002220
143 Si 2 2.001062 1.999036 -0.000098 0.002026
144 Si 2 2.000855 1.999440 -0.000295 0.001414
145 Si 2 2.001782 1.998639 -0.000422 0.003143
146 Si 2 2.000243 1.998558 0.001199 0.001686
147 Si 2 2.000728 1.999314 -0.000042 0.001415
148 Si 2 2.000773 1.999509 -0.000282 0.001263
149 Si 2 2.002145 1.998297 -0.000442 0.003849
150 Si 2 2.001995 1.998538 -0.000533 0.003457
151 Si 2 2.001482 1.998856 -0.000338 0.002626
152 Si 2 2.001099 1.999297 -0.000396 0.001802
153 Si 2 2.002239 1.997452 0.000309 0.004787
154 Si 2 2.000952 1.998370 0.000678 0.002582
155 Si 2 2.001116 1.998941 -0.000057 0.002176
156 Si 2 2.001332 1.999418 -0.000750 0.001915
157 Si 2 2.003100 1.998536 -0.001635 0.004564
158 Si 2 2.002426 1.998326 -0.000752 0.004100
159 Si 2 2.002086 1.998099 -0.000185 0.003987
160 Si 2 2.001530 1.998969 -0.000500 0.002561
161 Si 2 2.001402 1.998156 0.000442 0.003246
162 Si 2 2.000508 1.999058 0.000434 0.001449
163 Si 2 2.001236 1.998940 -0.000176 0.002296
164 Si 2 2.001092 1.999258 -0.000350 0.001835
165 Si 2 2.001331 1.999110 -0.000441 0.002221
166 Si 2 2.001231 1.999155 -0.000386 0.002076
167 Si 2 2.001280 1.998489 0.000231 0.002791
168 Si 2 2.000887 1.999386 -0.000273 0.001501
169 Si 2 2.001261 1.999017 -0.000279 0.002244
170 Si 2 2.000317 1.999183 0.000500 0.001134
171 Si 2 2.000622 1.999373 0.000006 0.001249
172 Si 2 2.000516 1.999641 -0.000157 0.000876
173 Si 2 2.001309 1.999068 -0.000376 0.002241
174 Si 2 2.001206 1.999207 -0.000413 0.001999
175 Si 2 2.000938 1.999106 -0.000044 0.001832
176 Si 2 2.000743 1.999556 -0.000299 0.001187
177 Si 2 2.001599 1.998732 -0.000332 0.002867
178 Si 2 2.000420 1.998761 0.000820 0.001659
179 Si 2 2.000731 1.999167 0.000102 0.001565
180 Si 2 2.000639 1.999641 -0.000280 0.000999
181 Si 2 2.001951 1.998548 -0.000499 0.003403
182 Si 2 2.001861 1.998630 -0.000491 0.003231
183 Si 2 2.001335 1.998890 -0.000225 0.002446
184 Si 2 2.000980 1.999356 -0.000336 0.001624
185 Si 2 2.002279 1.998200 -0.000479 0.004080
186 Si 2 2.000822 1.998479 0.000699 0.002343
187 Si 2 2.001113 1.998777 0.000110 0.002336
188 Si 2 2.001008 1.999364 -0.000373 0.001644
189 Si 2 2.002141 1.998363 -0.000505 0.003778
190 Si 2 2.002052 1.998381 -0.000433 0.003671
191 Si 2 2.001985 1.998233 -0.000218 0.003752
192 Si 2 2.001417 1.999030 -0.000447 0.002387
193 Si 2 2.001675 1.998778 -0.000453 0.002897
194 Si 2 2.000369 1.999315 0.000316 0.001054
195 Si 2 2.001198 1.998938 -0.000136 0.002260
196 Si 2 2.001030 1.999098 -0.000128 0.001932
197 Si 2 2.001154 1.998998 -0.000152 0.002155
198 Si 2 2.001112 1.999278 -0.000390 0.001834
199 Si 2 2.001533 1.998392 0.000075 0.003141
200 Si 2 2.000772 1.999466 -0.000238 0.001305
201 Si 2 2.001114 1.999162 -0.000277 0.001952
202 Si 2 2.000174 1.999331 0.000495 0.000843
203 Si 2 2.000513 1.999470 0.000017 0.001043
204 Si 2 2.000376 1.999625 -0.000001 0.000751
205 Si 2 2.001273 1.999014 -0.000286 0.002259
206 Si 2 2.001130 1.999204 -0.000335 0.001926
207 Si 2 2.000897 1.999118 -0.000016 0.001779
208 Si 2 2.000658 1.999604 -0.000262 0.001053
209 Si 2 2.001517 1.998871 -0.000388 0.002646
210 Si 2 2.000324 1.998925 0.000750 0.001399
211 Si 2 2.000624 1.999236 0.000140 0.001387
212 Si 2 2.000527 1.999681 -0.000208 0.000846
213 Si 2 2.002094 1.998514 -0.000608 0.003580
214 Si 2 2.001883 1.998656 -0.000539 0.003227
215 Si 2 2.001366 1.998942 -0.000308 0.002425
216 Si 2 2.000864 1.999442 -0.000306 0.001423
217 Si 2 2.002244 1.998354 -0.000598 0.003890
218 Si 2 2.000856 1.998642 0.000503 0.002214
219 Si 2 2.000974 1.998862 0.000164 0.002112
220 Si 2 2.000895 1.999311 -0.000206 0.001584
221 Si 2 2.002366 1.998290 -0.000656 0.004075
222 Si 2 2.002084 1.998554 -0.000637 0.003530
223 Si 2 2.002116 1.998319 -0.000435 0.003797
224 Si 2 2.001360 1.999089 -0.000449 0.002272
225 Si 2 2.001872 1.997707 0.000421 0.004165
226 Si 2 2.000541 1.999405 0.000054 0.001137
227 Si 2 2.001090 1.999064 -0.000154 0.002026
228 Si 2 2.001160 1.999291 -0.000452 0.001869
229 Si 2 2.001913 1.999233 -0.001146 0.002679
230 Si 2 2.001098 1.999135 -0.000233 0.001963
231 Si 2 2.001564 1.998545 -0.000109 0.003019
232 Si 2 2.000825 1.999364 -0.000189 0.001461
233 Si 2 2.001203 1.998993 -0.000197 0.002210
234 Si 2 2.000129 1.999256 0.000615 0.000874
235 Si 2 2.000590 1.999489 -0.000079 0.001101
236 Si 2 2.000370 1.999554 0.000076 0.000816
237 Si 2 2.001379 1.998839 -0.000218 0.002540
238 Si 2 2.001101 1.999163 -0.000264 0.001937
239 Si 2 2.000921 1.999087 -0.000008 0.001833
240 Si 2 2.000692 1.999532 -0.000224 0.001160
241 Si 2 2.001597 1.998788 -0.000386 0.002809
242 Si 2 2.000250 1.998716 0.001034 0.001534
243 Si 2 2.000624 1.999324 0.000052 0.001300
244 Si 2 2.000608 1.999617 -0.000225 0.000991
245 Si 2 2.002310 1.998352 -0.000661 0.003958
246 Si 2 2.001999 1.998582 -0.000581 0.003416
247 Si 2 2.001441 1.998996 -0.000437 0.002445
248 Si 2 2.000956 1.999418 -0.000374 0.001538
249 Si 2 2.002557 1.998064 -0.000621 0.004493
250 Si 2 2.000886 1.998324 0.000790 0.002561
251 Si 2 2.000934 1.998903 0.000163 0.002031
252 Si 2 2.000982 1.999268 -0.000250 0.001714
253 Si 2 2.002755 1.998079 -0.000834 0.004676
254 Si 2 2.002292 1.998408 -0.000700 0.003884
255 Si 2 2.002264 1.998262 -0.000525 0.004002
256 Si 2 2.001287 1.998992 -0.000279 0.002294
257 Si 2 2.001265 1.998968 -0.000234 0.002297
258 Si 2 2.000799 1.999170 0.000031 0.001629
259 Si 2 2.001169 1.999289 -0.000458 0.001880
260 Si 2 2.001363 1.998874 -0.000236 0.002489
261 Si 2 2.000770 1.999209 0.000021 0.001561
262 Si 2 2.000726 1.999587 -0.000314 0.001139
263 Si 2 2.000961 1.998768 0.000271 0.002194
264 Si 2 2.000917 1.999644 -0.000561 0.001273
265 Si 2 2.000690 1.999415 -0.000105 0.001275
266 Si 2 2.000536 1.999291 0.000173 0.001244
267 Si 2 2.000311 1.999564 0.000125 0.000746
268 Si 2 2.000783 1.999362 -0.000145 0.001421
269 Si 2 2.000859 1.999419 -0.000278 0.001439
270 Si 2 2.000651 1.999493 -0.000145 0.001158
271 Si 2 2.000390 1.999311 0.000299 0.001078
272 Si 2 2.000504 1.999594 -0.000098 0.000910
273 Si 2 2.001105 1.999144 -0.000249 0.001961
274 Si 2 2.000700 1.998961 0.000338 0.001739
275 Si 2 2.000545 1.999670 -0.000215 0.000876
276 Si 2 2.000841 1.999213 -0.000054 0.001628
277 Si 2 2.001582 1.998905 -0.000487 0.002677
278 Si 2 2.001458 1.998922 -0.000380 0.002537
279 Si 2 2.000947 1.999214 -0.000161 0.001733
280 Si 2 2.000713 1.999229 0.000058 0.001483
281 Si 2 2.001860 1.998534 -0.000394 0.003326
282 Si 2 2.001102 1.998561 0.000337 0.002541
283 Si 2 2.000961 1.999307 -0.000268 0.001654
284 Si 2 2.001188 1.998736 0.000076 0.002453
285 Si 2 2.001744 1.998505 -0.000249 0.003239
286 Si 2 2.001760 1.998821 -0.000581 0.002939
287 Si 2 2.001714 1.998480 -0.000194 0.003234
288 Si 2 2.001289 1.998906 -0.000195 0.002383
289 Si 2 2.001190 1.999131 -0.000320 0.002059
290 Si 2 2.000843 1.999260 -0.000104 0.001583
291 Si 2 2.001033 1.998982 -0.000014 0.002051
292 Si 2 2.001347 1.998972 -0.000320 0.002375
293 Si 2 2.000653 1.999495 -0.000148 0.001158
294 Si 2 2.000540 1.999501 -0.000041 0.001039
295 Si 2 2.000849 1.998740 0.000411 0.002109
296 Si 2 2.000520 1.999545 -0.000065 0.000974
297 Si 2 2.000547 1.999437 0.000015 0.001110
298 Si 2 2.000655 1.999327 0.000018 0.001327
299 Si 2 2.000337 1.999584 0.000079 0.000754
300 Si 2 2.000657 1.999499 -0.000156 0.001158
301 Si 2 2.000613 1.999563 -0.000175 0.001050
302 Si 2 2.000595 1.999597 -0.000192 0.000998
303 Si 2 2.000252 1.999494 0.000254 0.000758
304 Si 2 2.000379 1.999602 0.000019 0.000778
305 Si 2 2.000941 1.999055 0.000004 0.001887
306 Si 2 2.000822 1.999037 0.000141 0.001785
307 Si 2 2.000520 1.999575 -0.000095 0.000945
308 Si 2 2.000723 1.999428 -0.000151 0.001294
309 Si 2 2.001405 1.998981 -0.000386 0.002425
310 Si 2 2.001409 1.999095 -0.000503 0.002314
311 Si 2 2.000762 1.999280 -0.000042 0.001482
312 Si 2 2.000539 1.999349 0.000113 0.001190
313 Si 2 2.001724 1.998573 -0.000298 0.003151
314 Si 2 2.001357 1.998721 -0.000079 0.002636
315 Si 2 2.000922 1.999134 -0.000056 0.001787
316 Si 2 2.001149 1.999016 -0.000165 0.002133
317 Si 2 2.001690 1.998736 -0.000426 0.002954
318 Si 2 2.001682 1.998818 -0.000500 0.002864
319 Si 2 2.001483 1.998648 -0.000131 0.002835
320 Si 2 2.001060 1.999007 -0.000067 0.002052
321 Si 2 2.001224 1.999220 -0.000443 0.002004
322 Si 2 2.000693 1.999369 -0.000062 0.001324
323 Si 2 2.000843 1.999365 -0.000209 0.001478
324 Si 2 2.001070 1.999142 -0.000212 0.001928
325 Si 2 2.000569 1.999455 -0.000025 0.001114
326 Si 2 2.000518 1.999766 -0.000285 0.000752
327 Si 2 2.000677 1.999044 0.000280 0.001633
328 Si 2 2.000390 1.999555 0.000054 0.000835
329 Si 2 2.000508 1.999525 -0.000034 0.000983
330 Si 2 2.000497 1.999482 0.000021 0.001014
331 Si 2 2.000248 1.999785 -0.000033 0.000463
332 Si 2 2.000533 1.999516 -0.000048 0.001017
333 Si 2 2.000612 1.999493 -0.000105 0.001119
334 Si 2 2.000466 1.999731 -0.000196 0.000735
335 Si 2 2.000325 1.999617 0.000059 0.000708
336 Si 2 2.000257 1.999718 0.000025 0.000539
337 Si 2 2.000908 1.999203 -0.000111 0.001705
338 Si 2 2.000644 1.999196 0.000160 0.001448
339 Si 2 2.000392 1.999678 -0.000071 0.000714
340 Si 2 2.000587 1.999454 -0.000041 0.001134
341 Si 2 2.001424 1.998892 -0.000316 0.002532
342 Si 2 2.001242 1.999158 -0.000401 0.002084
343 Si 2 2.000733 1.999390 -0.000122 0.001343
344 Si 2 2.000404 1.999411 0.000186 0.000993
345 Si 2 2.001665 1.998720 -0.000385 0.002945
346 Si 2 2.001164 1.998877 -0.000041 0.002286
347 Si 2 2.000764 1.999340 -0.000104 0.001424
348 Si 2 2.000945 1.999091 -0.000036 0.001855
349 Si 2 2.001615 1.998688 -0.000303 0.002927
350 Si 2 2.001508 1.999032 -0.000540 0.002476
351 Si 2 2.001400 1.998749 -0.000149 0.002651
352 Si 2 2.000773 1.999090 0.000137 0.001683
353 Si 2 2.001187 1.999120 -0.000307 0.002068
354 Si 2 2.000616 1.999282 0.000102 0.001334
355 Si 2 2.000855 1.999351 -0.000206 0.001503
356 Si 2 2.001028 1.998941 0.000031 0.002087
357 Si 2 2.000632 1.999214 0.000154 0.001418
358 Si 2 2.000526 1.999735 -0.000261 0.000791
359 Si 2 2.000949 1.998995 0.000056 0.001954
360 Si 2 2.000457 1.999601 -0.000058 0.000857
361 Si 2 2.000526 1.999521 -0.000046 0.001005
362 Si 2 2.000465 1.999436 0.000099 0.001029
363 Si 2 2.000224 1.999731 0.000045 0.000493
364 Si 2 2.000575 1.999488 -0.000063 0.001088
365 Si 2 2.000819 1.999395 -0.000214 0.001424
366 Si 2 2.000543 1.999644 -0.000187 0.000899
367 Si 2 2.000420 1.999560 0.000020 0.000859
368 Si 2 2.000365 1.999707 -0.000072 0.000658
369 Si 2 2.000931 1.999177 -0.000109 0.001754
370 Si 2 2.000562 1.999175 0.000263 0.001387
371 Si 2 2.000415 1.999719 -0.000134 0.000696
372 Si 2 2.000662 1.999265 0.000073 0.001398
373 Si 2 2.001539 1.998865 -0.000403 0.002674
374 Si 2 2.001239 1.999066 -0.000305 0.002174
375 Si 2 2.000906 1.999334 -0.000240 0.001571
376 Si 2 2.000443 1.999396 0.000161 0.001047
377 Si 2 2.001710 1.998651 -0.000360 0.003059
378 Si 2 2.001045 1.998865 0.000090 0.002180
379 Si 2 2.000935 1.999662 -0.000597 0.001273
380 Si 2 2.000932 1.998989 0.000079 0.001944
381 Si 2 2.001626 1.998487 -0.000112 0.003139
382 Si 2 2.001438 1.998899 -0.000337 0.002538
383 Si 2 2.001491 1.998640 -0.000131 0.002850
384 Si 2 2.001112 1.999262 -0.000374 0.001850
385 Si 2 2.002027 1.999611 -0.001638 0.002416
386 Si 2 1.999868 1.998988 0.001144 0.000879
387 Si 2 1.991799 1.985924 0.022278 0.005875
388 Si 2 2.001016 1.997894 0.001091 0.003122
389 Si 2 2.001270 1.999828 -0.001098 0.001442
390 Si 2 2.002128 2.000700 -0.002828 0.001427
391 Si 2 2.003215 2.000101 -0.003317 0.003114
392 Si 2 2.000615 1.998579 0.000806 0.002036
393 Si 2 2.000075 1.999083 0.000842 0.000992
394 Si 2 2.000279 1.999637 0.000084 0.000642
395 Si 2 2.000744 1.999613 -0.000357 0.001131
396 Si 2 2.000594 1.999655 -0.000250 0.000939
397 Si 2 2.000694 1.999392 -0.000085 0.001302
398 Si 2 2.000672 1.999488 -0.000161 0.001184
399 Si 2 2.001016 2.000002 -0.001019 0.001014
400 Si 2 2.000768 1.999423 -0.000191 0.001345
401 Si 2 2.001082 1.999161 -0.000243 0.001921
402 Si 2 2.000452 1.999315 0.000233 0.001137
403 Si 2 2.000666 1.999378 -0.000044 0.001288
404 Si 2 2.000287 1.999227 0.000486 0.001060
405 Si 2 2.001627 1.998884 -0.000511 0.002743
406 Si 2 2.001555 1.998867 -0.000422 0.002688
407 Si 2 2.000948 1.999161 -0.000109 0.001786
408 Si 2 2.000983 1.999192 -0.000175 0.001791
409 Si 2 2.001697 1.997925 0.000378 0.003771
410 Si 2 2.002169 1.999756 -0.001926 0.002413
411 Si 2 2.002320 1.999888 -0.002208 0.002432
412 Si 2 2.000746 1.998661 0.000594 0.002085
413 Si 2 2.002088 1.998652 -0.000740 0.003435
414 Si 2 2.003675 1.999661 -0.003336 0.004014
415 Si 2 2.002015 1.998706 -0.000721 0.003309
416 Si 2 2.002587 1.999666 -0.002253 0.002922
417 Si 2 2.001057 1.998421 0.000522 0.002635
418 Si 2 2.000708 1.999765 -0.000473 0.000943
419 Si 2 2.001284 1.999112 -0.000396 0.002172
420 Si 2 2.000732 1.999274 -0.000006 0.001458
421 Si 2 2.000452 1.999549 -0.000001 0.000903
422 Si 2 2.000792 1.999747 -0.000539 0.001044
423 Si 2 2.000924 1.999265 -0.000189 0.001659
424 Si 2 2.000698 1.999471 -0.000169 0.001227
425 Si 2 2.000490 1.999504 0.000007 0.000986
426 Si 2 2.000358 1.999672 -0.000030 0.000686
427 Si 2 2.000549 1.999348 0.000104 0.001201
428 Si 2 2.000238 1.999700 0.000062 0.000538
429 Si 2 2.000515 1.999612 -0.000127 0.000903
430 Si 2 2.000385 1.999468 0.000147 0.000917
431 Si 2 2.000318 1.999631 0.000052 0.000687
432 Si 2 2.000611 1.999553 -0.000164 0.001058
433 Si 2 2.000950 1.999164 -0.000114 0.001786
434 Si 2 2.000503 1.999358 0.000139 0.001145
435 Si 2 2.000744 1.999390 -0.000135 0.001354
436 Si 2 2.000252 1.999558 0.000190 0.000694
437 Si 2 2.001333 1.999090 -0.000423 0.002244
438 Si 2 2.001373 1.998948 -0.000321 0.002424
439 Si 2 2.000834 1.999424 -0.000257 0.001410
440 Si 2 2.000741 1.999354 -0.000095 0.001387
441 Si 2 2.001808 1.998631 -0.000438 0.003177
442 Si 2 2.001144 1.999018 -0.000162 0.002126
443 Si 2 2.001096 1.999010 -0.000106 0.002087
444 Si 2 2.000565 1.999059 0.000376 0.001506
445 Si 2 2.001661 1.998842 -0.000502 0.002819
446 Si 2 2.001829 1.998452 -0.000281 0.003378
447 Si 2 2.001585 1.998847 -0.000432 0.002738
448 Si 2 2.001017 1.999017 -0.000033 0.002000
449 Si 2 2.000948 1.999307 -0.000255 0.001641
450 Si 2 2.000288 1.999638 0.000074 0.000650
451 Si 2 2.000838 1.999181 -0.000020 0.001657
452 Si 2 2.000646 1.999253 0.000100 0.001393
453 Si 2 2.000527 1.999649 -0.000176 0.000878
454 Si 2 2.000300 1.999442 0.000258 0.000858
455 Si 2 2.000938 1.999344 -0.000282 0.001594
456 Si 2 2.000663 1.999484 -0.000147 0.001178
457 Si 2 2.000376 1.999668 -0.000044 0.000708
458 Si 2 2.000158 1.999809 0.000033 0.000348
459 Si 2 2.000418 1.999670 -0.000089 0.000748
460 Si 2 2.000023 1.999672 0.000305 0.000352
461 Si 2 2.000506 1.999690 -0.000196 0.000816
462 Si 2 2.000425 1.999715 -0.000140 0.000709
463 Si 2 2.000366 1.999775 -0.000141 0.000590
464 Si 2 2.000527 1.999629 -0.000156 0.000897
465 Si 2 2.000798 1.999348 -0.000146 0.001451
466 Si 2 2.000317 1.999595 0.000088 0.000722
467 Si 2 2.000584 1.999468 -0.000052 0.001116
468 Si 2 2.000163 1.999520 0.000317 0.000643
469 Si 2 2.001211 1.999080 -0.000291 0.002131
470 Si 2 2.001160 1.999183 -0.000343 0.001977
471 Si 2 2.000814 1.999440 -0.000254 0.001373
472 Si 2 2.000648 1.999270 0.000082 0.001378
473 Si 2 2.001525 1.998867 -0.000392 0.002658
474 Si 2 2.000750 1.999347 -0.000097 0.001403
475 Si 2 2.000815 1.999203 -0.000018 0.001612
476 Si 2 2.000651 1.999378 -0.000029 0.001274
477 Si 2 2.001391 1.998841 -0.000232 0.002550
478 Si 2 2.001267 1.998723 0.000011 0.002544
479 Si 2 2.001377 1.998885 -0.000262 0.002493
480 Si 2 2.001264 1.999151 -0.000415 0.002113
481 Si 2 2.000422 1.998780 0.000798 0.001642
482 Si 2 2.000319 1.999619 0.000062 0.000700
483 Si 2 2.002257 1.999947 -0.002204 0.002310
484 Si 2 2.001781 1.999976 -0.001757 0.001805
485 Si 2 2.000712 1.999638 -0.000350 0.001075
486 Si 2 2.000573 1.999594 -0.000167 0.000979
487 Si 2 2.002684 2.000617 -0.003302 0.002067
488 Si 2 2.001893 2.000288 -0.002182 0.001605
489 Si 2 2.000375 1.999634 -0.000008 0.000741
490 Si 2 2.000065 1.999732 0.000202 0.000333
491 Si 2 2.000471 1.999591 -0.000061 0.000880
492 Si 2 2.000131 1.999565 0.000304 0.000566
493 Si 2 2.000691 1.999548 -0.000239 0.001143
494 Si 2 2.000483 1.999648 -0.000131 0.000835
495 Si 2 2.000634 1.999730 -0.000363 0.000904
496 Si 2 2.000494 1.999488 0.000017 0.001006
497 Si 2 2.000862 1.999290 -0.000153 0.001572
498 Si 2 2.000512 1.999760 -0.000272 0.000751
499 Si 2 2.000575 1.999523 -0.000098 0.001052
500 Si 2 2.000149 1.999383 0.000468 0.000766
501 Si 2 2.001325 1.998932 -0.000257 0.002394
502 Si 2 2.001142 1.999029 -0.000171 0.002113
503 Si 2 2.000814 1.999259 -0.000073 0.001555
504 Si 2 2.000925 1.999420 -0.000345 0.001504
505 Si 2 2.001541 1.998759 -0.000300 0.002781
506 Si 2 2.000319 1.998621 0.001060 0.001697
507 Si 2 2.000651 1.998396 0.000953 0.002255
508 Si 2 1.999912 1.998284 0.001803 0.001628
509 Si 2 2.002183 1.999137 -0.001320 0.003047
510 Si 2 2.001918 1.999178 -0.001096 0.002739
511 Si 2 2.002142 1.999181 -0.001323 0.002961
512 Si 2 1.991020 1.986157 0.022823 0.004864
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.539 0.005 -0.082
2 Si 2 4.000 2.002 2.000 0.002 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.002 1.999 0.003 -0.001
5 Si 2 4.000 2.002 2.000 0.002 -0.002
6 Si 2 4.000 2.003 2.000 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.002 0.000
9 Si 2 4.000 2.001 1.999 0.001 0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.001 -0.000
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.002 0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.003 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.002 1.999 0.003 -0.000
26 Si 2 4.000 1.972 1.968 0.004 0.059
27 Si 2 4.000 2.001 1.998 0.003 0.000
28 Si 2 4.000 2.001 1.998 0.003 0.000
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.003
31 Si 2 4.000 2.003 1.999 0.004 -0.001
32 Si 2 4.000 2.001 1.998 0.003 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.001 1.999 0.002 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.000
36 Si 2 4.000 2.001 1.999 0.002 -0.000
37 Si 2 4.000 2.001 1.999 0.001 -0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.001
39 Si 2 4.000 2.001 1.999 0.003 -0.000
40 Si 2 4.000 2.001 1.999 0.001 0.000
41 Si 2 4.000 2.000 1.999 0.001 0.000
42 Si 2 4.000 2.001 2.000 0.002 -0.001
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.001 -0.000
45 Si 2 4.000 2.001 1.999 0.001 -0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.000 1.999 0.001 0.000
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.001
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.001 0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.002 1.999 0.003 -0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.001
59 Si 2 4.000 2.001 1.999 0.003 -0.000
60 Si 2 4.000 2.001 1.999 0.002 0.000
61 Si 2 4.000 2.001 1.999 0.003 -0.000
62 Si 2 4.000 2.003 1.999 0.004 -0.002
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 1.999 0.002 0.000
69 Si 2 4.000 2.001 1.999 0.001 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.003 -0.000
72 Si 2 4.000 2.001 1.999 0.001 0.000
73 Si 2 4.000 2.000 2.000 0.001 0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.000
75 Si 2 4.000 2.001 1.999 0.001 -0.000
76 Si 2 4.000 2.000 1.999 0.001 0.000
77 Si 2 4.000 2.001 1.999 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.000
81 Si 2 4.000 2.001 1.999 0.001 -0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.001 0.000
85 Si 2 4.000 2.001 1.999 0.002 -0.000
86 Si 2 4.000 2.002 1.999 0.003 -0.001
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.001 1.999 0.002 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.001 1.999 0.003 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.001 1.999 0.003 0.000
97 Si 2 4.000 2.001 1.999 0.002 -0.000
98 Si 2 4.000 2.001 1.999 0.002 -0.000
99 Si 2 4.000 2.001 1.998 0.003 0.000
100 Si 2 4.000 1.973 1.968 0.005 0.060
101 Si 2 4.000 2.002 2.000 0.002 -0.002
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.003 1.999 0.004 -0.002
104 Si 2 4.000 2.001 1.999 0.002 0.001
105 Si 2 4.000 2.000 1.999 0.001 0.000
106 Si 2 4.000 2.001 2.000 0.001 -0.000
107 Si 2 4.000 2.001 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.001 0.000
109 Si 2 4.000 2.001 1.999 0.001 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.000
111 Si 2 4.000 2.001 2.000 0.002 -0.001
112 Si 2 4.000 2.000 1.999 0.001 0.000
113 Si 2 4.000 2.001 1.999 0.001 -0.000
114 Si 2 4.000 2.002 1.999 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.002 1.999 0.003 -0.000
122 Si 2 4.000 2.003 1.999 0.003 -0.002
123 Si 2 4.000 2.001 1.999 0.003 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.998 0.004 -0.001
127 Si 2 4.000 2.002 1.998 0.004 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.998 0.004 -0.000
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.003 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.001 1.999 0.002 -0.000
138 Si 2 4.000 2.001 2.000 0.002 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.001
146 Si 2 4.000 2.002 1.999 0.002 -0.001
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.002 1.999 0.003 -0.000
151 Si 2 4.000 2.001 1.999 0.002 -0.001
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.004 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.003 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.000
157 Si 2 4.000 2.003 1.999 0.004 -0.001
158 Si 2 4.000 2.002 1.999 0.004 -0.001
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.003 -0.000
161 Si 2 4.000 2.002 1.999 0.003 -0.000
162 Si 2 4.000 2.001 2.000 0.002 -0.001
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.001
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.001
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 1.999 0.002 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.001 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.001 1.999 0.002 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.002 1.999 0.003 -0.000
183 Si 2 4.000 2.001 1.999 0.002 -0.001
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.002 1.999 0.003 -0.001
187 Si 2 4.000 2.001 1.999 0.003 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.001
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.000
194 Si 2 4.000 2.001 2.000 0.001 -0.000
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.000
200 Si 2 4.000 2.001 1.999 0.001 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.001
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 1.999 0.002 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.001 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 1.999 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.001 1.999 0.001 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.002 1.999 0.003 -0.000
215 Si 2 4.000 2.001 1.999 0.002 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.002 1.999 0.003 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.999 0.004 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.002 1.998 0.004 -0.000
226 Si 2 4.000 2.001 2.000 0.001 -0.001
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.002 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 2.000 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 1.999 0.002 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.001 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.001
242 Si 2 4.000 2.002 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.001 1.999 0.002 -0.000
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.998 0.004 -0.001
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.001
254 Si 2 4.000 2.002 1.999 0.003 -0.000
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.003 0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.000
259 Si 2 4.000 2.001 1.999 0.002 0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 1.999 0.002 -0.000
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.001 -0.000
265 Si 2 4.000 2.001 1.999 0.001 -0.000
266 Si 2 4.000 2.001 1.999 0.001 -0.000
267 Si 2 4.000 2.000 2.000 0.001 0.000
268 Si 2 4.000 2.001 1.999 0.001 -0.000
269 Si 2 4.000 2.001 1.999 0.001 -0.000
270 Si 2 4.000 2.001 1.999 0.001 -0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.000 1.999 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.002 -0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.001
275 Si 2 4.000 2.001 1.999 0.001 0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 1.999 0.002 -0.000
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.002 1.999 0.003 -0.000
282 Si 2 4.000 2.002 1.999 0.003 -0.001
283 Si 2 4.000 2.001 1.999 0.002 0.000
284 Si 2 4.000 2.002 1.999 0.003 -0.000
285 Si 2 4.000 2.002 1.999 0.003 -0.000
286 Si 2 4.000 2.002 1.999 0.003 -0.000
287 Si 2 4.000 2.002 1.999 0.003 -0.001
288 Si 2 4.000 2.001 1.999 0.003 -0.000
289 Si 2 4.000 2.001 1.999 0.002 -0.000
290 Si 2 4.000 2.001 1.999 0.001 -0.000
291 Si 2 4.000 2.001 1.999 0.002 -0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.000
293 Si 2 4.000 2.001 1.999 0.001 -0.000
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.001
296 Si 2 4.000 2.000 2.000 0.001 -0.000
297 Si 2 4.000 2.001 1.999 0.001 -0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 1.999 0.001 0.000
300 Si 2 4.000 2.001 1.999 0.001 -0.000
301 Si 2 4.000 2.001 2.000 0.001 -0.000
302 Si 2 4.000 2.001 2.000 0.001 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.001 1.999 0.001 -0.000
308 Si 2 4.000 2.001 1.999 0.001 -0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.001 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.002 1.999 0.003 -0.000
314 Si 2 4.000 2.002 1.999 0.003 -0.001
315 Si 2 4.000 2.001 1.999 0.002 -0.000
316 Si 2 4.000 2.001 1.999 0.002 -0.000
317 Si 2 4.000 2.002 1.999 0.003 -0.000
318 Si 2 4.000 2.001 1.999 0.003 -0.000
319 Si 2 4.000 2.002 1.999 0.003 -0.001
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.001 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.000
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.000 2.000 0.001 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.000 2.000 0.001 -0.000
329 Si 2 4.000 2.001 2.000 0.001 -0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 -0.000
332 Si 2 4.000 2.001 2.000 0.001 -0.000
333 Si 2 4.000 2.001 2.000 0.001 -0.000
334 Si 2 4.000 2.000 2.000 0.001 -0.000
335 Si 2 4.000 2.000 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 0.000
337 Si 2 4.000 2.001 1.999 0.002 -0.000
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.000 2.000 0.001 -0.000
340 Si 2 4.000 2.001 1.999 0.001 -0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.002 1.999 0.003 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.001
347 Si 2 4.000 2.001 1.999 0.002 0.000
348 Si 2 4.000 2.001 1.999 0.002 -0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.001
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.002 -0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.000
355 Si 2 4.000 2.001 1.999 0.001 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 2.000 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.001 2.000 0.001 -0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 0.000
364 Si 2 4.000 2.001 2.000 0.001 -0.000
365 Si 2 4.000 2.001 1.999 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.001 -0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.001 1.999 0.002 -0.000
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.000 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 1.999 0.001 -0.000
376 Si 2 4.000 2.001 1.999 0.002 0.000
377 Si 2 4.000 2.002 1.999 0.003 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.001 1.999 0.002 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.002 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.001 1.999 0.002 -0.000
386 Si 2 4.000 2.000 1.999 0.001 0.000
387 Si 2 4.000 1.972 1.968 0.005 0.060
388 Si 2 4.000 2.002 1.999 0.003 -0.000
389 Si 2 4.000 2.001 2.000 0.001 -0.001
390 Si 2 4.000 2.002 2.000 0.002 -0.002
391 Si 2 4.000 2.003 1.999 0.003 -0.002
392 Si 2 4.000 2.001 1.999 0.002 0.000
393 Si 2 4.000 2.000 1.999 0.001 0.000
394 Si 2 4.000 2.000 2.000 0.001 -0.000
395 Si 2 4.000 2.000 1.999 0.001 0.000
396 Si 2 4.000 2.001 2.000 0.001 -0.000
397 Si 2 4.000 2.001 2.000 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.001 0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.001 1.999 0.002 0.000
404 Si 2 4.000 2.001 1.999 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 1.999 0.002 -0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.001
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.002 1.999 0.003 -0.000
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.003
415 Si 2 4.000 2.002 1.999 0.003 -0.001
416 Si 2 4.000 2.002 1.999 0.003 -0.001
417 Si 2 4.000 2.001 1.999 0.003 0.000
418 Si 2 4.000 2.001 2.000 0.001 -0.000
419 Si 2 4.000 2.001 1.999 0.002 0.000
420 Si 2 4.000 2.001 1.999 0.001 -0.000
421 Si 2 4.000 2.001 2.000 0.001 -0.000
422 Si 2 4.000 2.001 2.000 0.001 -0.001
423 Si 2 4.000 2.001 1.999 0.002 -0.000
424 Si 2 4.000 2.001 1.999 0.001 0.000
425 Si 2 4.000 2.001 2.000 0.001 -0.000
426 Si 2 4.000 2.000 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.001 -0.000
428 Si 2 4.000 2.000 2.000 0.001 -0.000
429 Si 2 4.000 2.000 2.000 0.001 -0.000
430 Si 2 4.000 2.001 2.000 0.001 -0.000
431 Si 2 4.000 2.000 2.000 0.001 -0.000
432 Si 2 4.000 2.001 1.999 0.001 0.000
433 Si 2 4.000 2.001 1.999 0.002 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.001 2.000 0.001 -0.000
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.001 1.999 0.003 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.000
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.003 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.002 -0.000
448 Si 2 4.000 2.001 1.999 0.002 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.000 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.001 -0.000
453 Si 2 4.000 2.000 2.000 0.001 -0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.001 2.000 0.001 -0.000
457 Si 2 4.000 2.000 2.000 0.001 0.000
458 Si 2 4.000 2.000 2.000 0.001 -0.000
459 Si 2 4.000 2.000 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.000 -0.000
461 Si 2 4.000 2.000 2.000 0.001 -0.000
462 Si 2 4.000 2.000 2.000 0.001 -0.000
463 Si 2 4.000 2.000 2.000 0.001 -0.000
464 Si 2 4.000 2.000 1.999 0.001 0.000
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.001 2.000 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.001 -0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 2.000 0.001 -0.000
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 -0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.001
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.001 1.999 0.002 0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.000 2.000 0.001 -0.000
483 Si 2 4.000 2.002 1.999 0.002 -0.001
484 Si 2 4.000 2.002 2.000 0.002 -0.001
485 Si 2 4.000 2.001 1.999 0.001 -0.000
486 Si 2 4.000 2.001 2.000 0.001 -0.000
487 Si 2 4.000 2.002 2.000 0.002 -0.002
488 Si 2 4.000 2.001 2.000 0.002 -0.001
489 Si 2 4.000 2.000 2.000 0.001 0.000
490 Si 2 4.000 2.000 2.000 0.001 -0.000
491 Si 2 4.000 2.001 2.000 0.001 -0.000
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.000 2.000 0.001 -0.000
494 Si 2 4.000 2.000 2.000 0.001 -0.000
495 Si 2 4.000 2.000 2.000 0.001 -0.000
496 Si 2 4.000 2.001 1.999 0.001 0.000
497 Si 2 4.000 2.001 1.999 0.001 -0.000
498 Si 2 4.000 2.001 2.000 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 0.000
500 Si 2 4.000 2.001 2.000 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.001
506 Si 2 4.000 2.001 1.999 0.002 0.000
507 Si 2 4.000 2.001 1.999 0.003 0.000
508 Si 2 4.000 2.001 1.999 0.002 0.000
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 1.999 0.003 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.972 1.968 0.004 0.060
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -22.50776894 Y= 45.56492312 Z= -36.34346829 Total= 62.47887298
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27269225 -0.24641951 -0.23746665 -0.23745228
-0.23744887 -0.23701842 -0.23701540 -0.23505553
-0.22815459 -0.22814675 -0.22814546 -0.22750578
-0.22749727 -0.22749061 -0.22722881 -0.22722345
-0.22717087 -0.22716577 -0.22716273 -0.22344161
-0.21818953 -0.21818573 -0.21818146 -0.21796696
-0.21796294 -0.21796056 -0.21791885 -0.21486673
-0.20800713 -0.20800016 -0.20796779 -0.20775171
-0.20774319 -0.20589845 -0.19985874 -0.19983938
-0.19980493 -0.19904924 -0.19903000 -0.19896509
-0.19894497 -0.19892544 -0.19861593 -0.19860601
-0.19859286 -0.19853540 -0.19851542 -0.19849295
-0.19838155 -0.19837272 -0.19835198 -0.19826913
-0.19824603 -0.19818185 -0.19814490 -0.19811014
-0.19807855 -0.19440771 -0.19110605 -0.19107708
-0.19105280 -0.19072614 -0.19070317 -0.19069446
-0.19059223 -0.19013771 -0.19011205 -0.19009805
-0.19008373 -0.19007859 -0.19005356 -0.19004318
-0.19003745 -0.19002126 -0.19001766 -0.19000319
-0.18997857 -0.18996815 -0.18994444 -0.18993794
-0.18992120 -0.18169190 -0.17312335 -0.17307372
-0.17293368 -0.17262265 -0.17260772 -0.17253814
-0.17250831 -0.17248749 -0.17247860 -0.17233701
-0.17232077 -0.17058794 -0.16906948 -0.16898992
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0.14360741 0.14511293 0.14516079 0.14520353
0.14532870 0.14537824 0.14541726 0.14544470
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0.14609728 0.14617169 0.14623995 0.14628208
0.14631166 0.14835214 0.14838449 0.14842404
0.14846097 0.14849674 0.14855707 0.14857473
0.14862385 0.16099955 0.16101608 0.16104641
0.16229873 0.16231004 0.16231815 0.16247910
0.16249081 0.16250638 0.16281760 0.16282325
0.16284539 0.16394794 0.16395428 0.16399172
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0.18134353 0.18153561 0.18154888 0.18157206
0.18168133 0.19171150 0.19173374 0.19179007
0.21854745
Fermi Energy [eV] : 5.946979
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
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0.04635057 0.04639485 0.04707875 0.04755383
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0.09225773 0.09226340 0.09242647 0.09250027
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0.09288860 0.09289784 0.09290590 0.09296495
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0.09337152 0.09337951 0.09338712 0.09555711
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0.13997220 0.13999263 0.14012711 0.14013184
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0.14869762 0.16104161 0.16108105 0.16109280
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0.18138031 0.18156826 0.18159047 0.18160753
0.18171912 0.19173386 0.19179114 0.19181926
Fermi Energy [eV] : 5.219668
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21553118 0.21616109 0.21617093 0.21623044
0.21642345 0.21728948 0.21979424 0.22023434
0.22024921 0.22032881 0.22034838 0.23329460
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0.29329821 0.29415760 0.29424406 0.29425794
0.29470084 0.29472356 0.29511122 0.29515352
0.29519422 0.29529239 0.29529496 0.29531307
0.29533398 0.29535672 0.29537553 0.29542314
0.29543532 0.29545882 0.29565579 0.29568738
0.29569577 0.29570741 0.29573442 0.29575492
0.29897831 0.29910376 0.29912579 0.29913568
0.30011752 0.30013367 0.30016374 0.30019706
0.30021070 0.30035707 0.30036599 0.30040060
0.30044125 0.30045521 0.30048681 0.30063766
0.30065261 0.30067561 0.30067946 0.30069472
0.30071438 0.30073258 0.30075107 0.30076027
0.30342380 0.30362590 0.30363436 0.30366945
0.30519496 0.30522671 0.30523057 0.30554249
0.30556776 0.30558151 0.30564048 0.30564701
0.30647362 0.30658597 0.30660687 0.30661397
0.30703932 0.30705403 0.30707048 0.30717319
0.30717773 0.30726438 0.30727447 0.30727879
0.30728731 0.30729649 0.30729961 0.30734017
0.30734887 0.30735784 0.30736566 0.30739066
0.30751104 0.30753633 0.30754284 0.30757642
0.30814589 0.30815295 0.30816608 0.30867274
0.30867722 0.30892376 0.30892674 0.30894364
0.30917450 0.30918804 0.30921782 0.30939336
0.31055537 0.31059388 0.31060523 0.31094371
0.31097883 0.31099497 0.31108279 0.31112959
0.31114112 0.31119139 0.31119967 0.31123077
0.31124455 0.31126741 0.31129084 0.31134156
0.31138079 0.31139599 0.31140917 0.31143816
0.31147607 0.31148477 0.31150495 0.31153977
0.31630762 0.31633939 0.31635623 0.31666867
0.31709372 0.31710542 0.31711089 0.31722587
0.31757672 0.31758589 0.31759081 0.31759941
0.31760657 0.31761147 0.31764885 0.31767345
0.31770436 0.31770741 0.31784482 0.31785009
0.31788241 0.31792236 0.31798233 0.31804335
0.31808334 0.31810562 0.31885701 0.32214964
0.32217980 0.32221308 0.32330405 0.32333838
0.32334726 0.32335288 0.32338082 0.32338784
0.32340265 0.32341675 0.32347948 0.32348521
0.32349029 0.32354006 0.32356895 0.32611656
0.32671015 0.32672670 0.32674225 0.32787770
0.32789599 0.32791000 0.32799901 0.32800626
0.32801430 0.32802343 0.32802881 0.32803639
0.32806775 0.32807732 0.32820009 0.32820621
0.32821264 0.32822774 0.32823760 0.32823953
0.32825752 0.32826715 0.32828854 0.32922407
0.32922460 0.32925478 0.32935973 0.32940121
0.32947303 0.32948777 0.32949878 0.32954924
0.32955971 0.32957203 0.32957655 0.32961353
0.32965605 0.32966435 0.32967831 0.32968496
0.32970934 0.32974072 0.32974326 0.32974832
0.32976233 0.32976678 0.32978197 0.32981771
0.32982564 0.32985148 0.33002678 0.33004654
0.33005175 0.33035808 0.33037198 0.33038304
0.33043697 0.33044315 0.33046981 0.33692953
0.33698527 0.33699489 0.33766969 0.33778964
0.33781831 0.33791902 0.33794122 0.33800089
0.33813271 0.33814537 0.33817516 0.33818296
0.33824362 0.33825646 0.33826039 0.33832231
0.33839733 0.33846557 0.33848853 0.33850203
0.33855228 0.33858123 0.33861571 0.33871547
0.33942615 0.33944762 0.33945806 0.33975760
0.33976513 0.33977249 0.33992121 0.33993264
0.33994197 0.33995103 0.33996253 0.33998847
0.33999976 0.34000472 0.34008530 0.34009712
0.34013146 0.34013563 0.34014219 0.34027200
0.34027987 0.34028345 0.34029333 0.35092070
0.35095227 0.35096609 0.35121441 0.35151142
0.35153431 0.35154015 0.35155787 0.35158936
0.35163371 0.35165249 0.35167658 0.35425805
0.35426217 0.35428869 0.35466261 0.35469329
0.35473135 0.35478995 0.35480160 0.35481297
0.35484804 0.35486135 0.35488792 0.35616258
0.35680955 0.35682907 0.35686528 0.35751340
0.35752569 0.35763185 0.35764441 0.35766692
0.35777903 0.35778726 0.35782579 0.35784510
0.35787107 0.35788437 0.35801939 0.35803348
0.35805154 0.35808602 0.35809708 0.35818092
0.35819837 0.35823128 0.35828725 0.35860385
0.35943889 0.35948932 0.35949502 0.36017067
0.36020377 0.36021489 0.36022437 0.36025812
0.36029569 0.36032068 0.36036763 0.36042459
0.36044040 0.36046252 0.36047791 0.36051011
0.36052135 0.36052464 0.36053668 0.36065435
0.36065898 0.36077758 0.36079348 0.36081725
0.36082386 0.36083452 0.36085631 0.36087212
0.36087989 0.36309226 0.36312170 0.36312581
0.36334423 0.36362340 0.36362685 0.36366526
0.36367225 0.36367936 0.36377826 0.36378433
0.36379208 0.36388063 0.36388536 0.36388718
0.36389060 0.36389440 0.36390148 0.36390807
0.36391477 0.36394633 0.36396426 0.36397287
0.36398075 0.36535698 0.36544248 0.36550192
0.36552244 0.36563746 0.36564585 0.36566311
0.36567721 0.36567995 0.36571248 0.36572176
0.36575232 0.36578799 0.36580416 0.36584304
0.36586074 0.36589016 0.36589619 0.36593498
0.36594275 0.36594623 0.36595299 0.36596803
0.36598697 0.37133928 0.37136702 0.37137941
0.37171558 0.37172594 0.37180106 0.37182619
0.37183433 0.37185112 0.37188543 0.37190496
0.37202107 0.38243043 0.38290439 0.38295451
0.38296477 0.38381182 0.38381566 0.38383459
0.38386123 0.38386959 0.38395487 0.38396915
0.38401335 0.38476448 0.38477455 0.38479700
0.38511225 0.38515950 0.38517856 0.38519517
0.38520521 0.38523251 0.38527241 0.38528826
0.38529153 0.39316387 0.39348778 0.39350089
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1.62633337 1.62639984 1.62643975 1.62649755
1.62659444 1.62672475 1.62688502 1.62690100
1.64556302 1.64562261 1.64564740 1.64573091
1.64577639 1.64605722 1.64608439 1.64613617
1.64624653 1.64626764 1.64635714 1.64638460
1.64642580 1.64644770 1.64651686 1.64655202
1.64662811 1.64673724 1.64680542 1.64681413
1.64681664 1.64685734 1.64692410 1.64709890
1.65523624 1.65531772 1.65542367 1.65548857
1.65552743 1.65574531 1.65578070 1.65580539
1.65584098 1.65589854 1.65597018 1.65599736
1.66369138 1.66374804 1.66394125 1.66396145
1.66398897 1.66401232 1.66411385 1.66418080
1.66419727 1.66424271 1.66425005 1.66437517
1.66508885 1.66515346 1.66527068 1.66529067
1.66533442 1.66544063 1.66548240 1.66555609
1.66560581 1.66564935 1.66570823 1.66584790
1.68708153 1.68708773 1.68710063 1.68713857
1.68715338 1.68776076 1.70404273 1.70406251
1.70513071 1.70516154 1.70517518 1.70519003
1.70524155 1.70526040 1.70531985 1.70550243
1.70552373 1.70562904 1.70563264 1.70565909
1.70568602 1.70571696 1.70573590 1.70579082
1.70581638 1.70583414 1.70584289 1.70595652
1.70596496 1.70603059 1.70819394 1.70822184
1.70823803 1.70825888 1.70827855 1.70836225
1.70837343 1.70841559 1.70843274 1.70845077
1.70846635 1.70848799 1.70860880 1.70862328
1.70865866 1.70867435 1.70868653 1.70883680
1.70887248 1.70892376 1.70897255 1.70899390
1.70904776 1.70909693 1.70988805 1.71000865
1.71021460 1.71786014 1.71790026 1.71793511
1.71849056 1.71852627 1.71859846 1.71861190
1.71864561 1.71888614 1.71907903 1.71915120
1.71917983 1.71918628 1.71922141 1.71924296
1.71926510 1.71926850 1.71928346 1.71934962
1.71936718 1.71937645 1.72000690 1.72000972
1.72006589 1.73282710 1.73284061 1.73289664
1.73291418 1.73292160 1.73300462 1.73307488
1.73310154 1.73324962 1.73327196 1.73333665
1.73338981 1.73343641 1.73347715 1.73357599
1.73359197 1.74673215 1.74899295 1.74902378
1.74914150 1.74922305 1.74932711 1.74941386
1.75016900 1.75023940 1.75025317 1.75032112
1.75043978 1.75052642 1.75052990 1.75066347
1.75120898 1.75122664 1.75126643 1.75130394
1.75133554 1.75138805 1.75140384 1.75141397
1.75147344 1.75152664 1.75156555 1.75158886
1.75163171 1.75166432 1.75167362 1.75172875
1.75174179 1.75175831 1.75179088 1.75181807
1.75182309 1.75186027 1.75190491 1.75193256
1.75195565 1.75199176 1.75210467 1.75213936
1.75243473 1.75245972 1.75310783 1.75323616
1.75333073 1.76568964 1.76572133 1.76576872
1.76579592 1.76586006 1.76594188 1.76600577
1.76603463 1.76612026 1.76630429 1.76638597
1.76642031 1.76649488 1.76673021 1.76674887
1.76677111 1.76681524 1.76684199 1.76691533
1.76710940 1.76713617 1.76754060 1.76756778
1.76760783 1.77483541 1.77487156 1.77494958
1.77504631 1.77506586 1.77523679 1.77531541
1.77535438 1.77538782 1.77545639 1.77547791
1.77551664 1.77562581 1.77572312 1.77579068
1.77584473 1.77589492 1.77592172 1.77597463
1.77600815 1.77605892 1.77708107 1.77715661
1.77719225 1.78691846 1.78697532 1.78699171
1.78701204 1.78705319 1.78737067 1.78740521
1.78741231 1.78752399 1.78753006 1.78755087
1.78759710 1.78764151 1.78769483 1.78778603
1.78782749 1.78784540 1.78789311 1.78790453
1.78792079 1.78798189 1.78818176 1.78822810
1.78825420 1.79173569 1.79283531 1.79288425
1.79292791 1.79323680 1.79328134 1.79329735
1.79330667 1.79333484 1.79340105 1.79342615
1.79346140 1.80544380 1.80545874 1.80554845
1.80559615 1.80562755 1.80594996 1.80599921
1.80605841 1.80610165 1.80613647 1.80617069
1.80619233 1.80620556 1.80622916 1.80625004
1.80626376 1.80629449 1.80632502 1.80634034
1.80637387 1.80647347 1.80673199 1.80684606
1.80688052 1.80954400 1.80955587 1.80961161
1.80964740 1.80965247 1.80970781 1.80980310
1.80981461 1.80983670 1.80999844 1.81003468
1.81012826 1.82556593 1.82562951 1.82565605
1.82567373 1.82571425 1.82577165 1.82589883
1.82593261 1.82601383 1.82612601 1.82617281
1.82624177 1.92797001 1.92804875 1.92805913
1.92812273 1.92819492 1.92827159 1.92841080
1.92843234 1.92852876 1.92906649 1.92913197
1.92924984 1.95721990 1.95727289 1.95748593
1.95795998 1.95806440 1.95807708 1.95814807
1.95818955 1.95824503 1.95853403 1.95863572
1.95870629 1.95882279 1.95889138 1.95902233
1.95903772 1.95907189 1.95942259 3.14762588
3.33998341 3.35868106 3.35869767 3.35870047
3.35918195 3.35918284 3.36832576 3.37334181
3.37337298 3.37342643 3.37441989 3.37448700
3.37449588 3.37460749 3.37581152 3.37584625
3.37588095 3.37590606 3.37593773 3.37594962
3.37597710 3.37600634 3.37601052 3.37602112
3.37605129 3.37605538 3.38069879 3.38267097
3.38273175 3.38286673 3.38746771 3.38751414
3.38757017 3.38777138 3.39128624 3.39137264
3.39140884 3.39144359 3.39217369 3.39221507
3.39243430 3.39245053 3.39246454 3.39251193
3.39251250 3.39253204 3.39275300 3.39276661
3.39278251 3.39278378 3.39280164 3.39282175
3.39287205 3.39290003 3.39370254 3.39411474
3.39413256 3.39415513 3.39452472 3.39453300
3.39469893 3.39472808 3.39474939 3.39478284
3.39506083 3.39507946 3.39509074 3.39512030
3.39514584 3.39514778 3.39532923 3.39534009
3.39540324 3.39542582 3.39548618 3.39551772
3.39552990 3.39554389 3.39561609 3.39562971
3.39564665 3.39571187 3.39575750 3.39578689
3.39579410 3.39584129 3.39585670 3.39587536
3.39589795 3.39592530 3.39593046 3.39593638
3.39595693 3.39598410 3.39598955 3.39601725
3.39603192 3.39604845 3.39605596 3.39606995
3.39609820 3.39610994 3.39612691 3.39613306
3.39614674 3.39615306 3.39627628 3.39628199
3.39903125 3.39905171 3.39909361 3.39915558
3.39969696 3.39970298 3.39974879 3.39975867
3.39976806 3.39978133 3.39987099 3.39988223
3.40115600 3.40175672 3.40179288 3.40187415
3.40470860 3.40680056 3.40682364 3.40684201
3.40687292 3.40708418 3.40710699 3.40715676
3.40754758 3.40755338 3.40772908 3.40774425
3.40776674 3.40785105 3.40787866 3.40799659
3.40802277 3.40827651 3.40829254 3.40831808
3.40832348 3.40833123 3.40835586 3.40840046
3.40847336 3.40847987 3.40851277 3.40857021
3.40862156 3.40865165 3.40870150 3.40963808
3.40965377 3.40968986 3.40981147 3.40983349
3.40988496 3.40990372 3.40992015 3.41004829
3.41018539 3.41020755 3.41022633 3.41042182
3.41043279 3.41046314 3.41060777 3.41063082
3.41064919 3.41073034 3.41074870 3.41076218
3.41078917 3.41080105 3.41084403 3.41094294
3.41095140 3.41098333 3.41103196 3.41105055
3.41107297 3.41108495 3.41110102 3.41112110
3.41114006 3.41115646 3.41116696 3.41123796
3.41125868 3.41127444 3.41129164 3.41129832
3.41130060 3.41132271 3.41133417 3.41134101
3.41135290 3.41138253 3.41139539 3.41139975
3.41142269 3.41142829 3.41144127 3.41145823
3.41146738 3.41147258 3.41170520 3.41174094
3.41177195 3.41181136 3.41181995 3.41183192
3.41183332 3.41186641 3.41190496 3.41191186
3.41193843 3.41195365 3.41201467 3.41207877
3.41210206 3.41213388 3.41214236 3.41218833
3.41251381 3.41252141 3.41253426 3.41254352
3.41254506 3.41255123 3.41255819 3.41256236
3.41257033 3.41257911 3.41261026 3.41261395
3.41267859 3.41270509 3.41271630 3.41271952
3.41272057 3.41273809 3.41302669 3.41327745
3.41331626 3.41332691 3.41355342 3.41356930
3.41358635 3.41359952 3.41361155 3.41361295
3.41426760 3.41429755 3.41431934 3.41433196
3.41457086 3.41461075 3.41461775 3.41470004
3.41474507 3.41501012 3.41502852 3.41505701
3.41506660 3.41509699 3.41511811 3.41512315
3.41515962 3.41517800 3.41518916 3.41523545
3.41524171 3.41527088 3.41528590 3.41528809
3.41555255 3.41557861 3.41572479 3.41573927
3.41576172 3.41578580 3.41579590 3.41580416
3.41616272 3.41617627 3.41624332 3.41627529
3.41629302 3.41631984 3.41635677 3.41637935
3.41639543 3.41643880 3.41648908 3.41650926
3.41654044 3.41657369 3.41657786 3.41659246
3.41659682 3.41661880 3.41669026 3.41670605
3.41671970 3.41674789 3.41676578 3.41678750
3.41680160 3.41680941 3.41683338 3.41685730
3.41687157 3.41689341 3.41716301 3.41723549
3.41724420 3.41725166 3.41744848 3.41746308
3.41747958 3.41750393 3.41753386 3.41778731
3.41779860 3.41781855 3.41837519 3.41838756
3.41839541 3.41846990 3.41849206 3.41853536
3.41854942 3.41855680 3.41856390 3.41856817
3.41858755 3.41859213 3.41859916 3.41861109
3.41861766 3.41862085 3.41863387 3.41879027
3.41879702 3.41879978 3.41882398 3.41884161
3.41884775 3.41886401 3.41890206 3.41891042
3.41895513 3.41896928 3.41898644 3.41899390
3.41909485 3.41912754 3.41914330 3.41916041
3.41916413 3.41917373 3.41924395 3.41924666
3.41925876 3.41933713 3.41935516 3.41936759
3.41940682 3.41942341 3.41943239 3.41945643
3.41947930 3.41948159 3.41950897 3.41951353
3.41952759 3.41953385 3.41953812 3.41961261
3.41973850 3.41976971 3.41978347 3.41985552
3.41989135 3.41991516 3.41992623 3.41994597
3.41994882 3.41997325 3.41999295 3.42001016
3.42001936 3.42004734 3.42008153 3.42010539
3.42012145 3.42012845 3.42023371 3.42024112
3.42024604 3.42024995 3.42027255 3.42028804
3.42042110 3.42043428 3.42044710 3.42045149
3.42047285 3.42047633 3.42049760 3.42050008
3.42051114 3.42052612 3.42053597 3.42055160
3.42064957 3.42066739 3.42067521 3.42068901
3.42069533 3.42071734 3.42120202 3.42122964
3.42126498 3.42127643 3.42129305 3.42129664
3.42133245 3.42133945 3.42134929 3.42135632
3.42136432 3.42137932 3.42165358 3.42166294
3.42167288 3.42167968 3.42168734 3.42177217
3.42178844 3.42179630 3.42187571 3.42188509
3.42188784 3.42192465 3.42195168 3.42199114
3.42201598 3.42203282 3.42205993 3.42206164
3.42230704 3.42231600 3.42232610 3.42233934
3.42234581 3.42235038 3.42235705 3.42236549
3.42237367 3.42237807 3.42238468 3.42238766
3.42239554 3.42240415 3.42240815 3.42241119
3.42242341 3.42242776 3.42243051 3.42243611
3.42244031 3.42244322 3.42245000 3.42245439
3.42246134 3.42246599 3.42247585 3.42248279
3.42249005 3.42250650 3.42252430 3.42252813
3.42253107 3.42253605 3.42254618 3.42256142
3.42284683 3.42285301 3.42285936 3.42286480
3.42286849 3.42287087 3.42287589 3.42288378
3.42288761 3.42289117 3.42290626 3.42291132
3.42349800 3.42352264 3.42352697 3.42353025
3.42353604 3.42354576 3.47523630
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21522010 0.21627986 0.21629715 0.21632018
0.21652888 0.21655181 0.21987845 0.22032125
0.22037904 0.22041030 0.22041623 0.22043996
0.23345861 0.23512772 0.23513079 0.23515528
0.23564070 0.23565006 0.23669490 0.23784511
0.23785068 0.23787295 0.23812969 0.23814928
0.23829137 0.23829524 0.23830773 0.23845631
0.23846144 0.23848433 0.24450737 0.24856018
0.24856475 0.24856714 0.24958618 0.24958885
0.24959512 0.24980306 0.24980938 0.24983802
0.25015442 0.25016089 0.25017455 0.25019934
0.25027108 0.25028714 0.25029765 0.25030076
0.25031749 0.25032133 0.25033939 0.25035633
0.25035817 0.25036543 0.25037675 0.25044302
0.25046125 0.25047114 0.25267761 0.25285440
0.25286361 0.25287771 0.25293017 0.25294828
0.26009589 0.26293047 0.26297073 0.26298901
0.26506590 0.26511516 0.26551262 0.26552083
0.26553530 0.26603379 0.26603978 0.26606279
0.26608750 0.26610174 0.26610774 0.26615049
0.26616808 0.26618076 0.26644267 0.26644455
0.26645488 0.26645668 0.26646477 0.26647659
0.26648128 0.26708706 0.26710296 0.26711553
0.26720343 0.26762509 0.26763317 0.26763943
0.26765602 0.26767035 0.26773158 0.26784841
0.26786282 0.26786624 0.26790013 0.26790311
0.26791049 0.26793688 0.26795444 0.26795628
0.26800490 0.26801928 0.26804552 0.26805638
0.26805953 0.26810306 0.26811341 0.26812335
0.26815420 0.26815772 0.26816380 0.26822057
0.26823271 0.26824413 0.26824940 0.26825609
0.26826849 0.26827760 0.27346250 0.27537904
0.27538080 0.27540642 0.27660855 0.27661616
0.27664551 0.27667266 0.27690558 0.27692449
0.27694310 0.27695647 0.27697219 0.27705229
0.27705848 0.27706245 0.27707392 0.27709988
0.27711358 0.27716053 0.27716930 0.27718016
0.27720205 0.27722195 0.27866738 0.27925354
0.27927957 0.27931917 0.28000256 0.28000920
0.28007212 0.28021575 0.28023145 0.28024452
0.28025454 0.28027612 0.28028383 0.28034384
0.28035808 0.28042746 0.28047002 0.28049892
0.28051377 0.28053360 0.28056747 0.28057388
0.28059455 0.28059844 0.28301187 0.28302737
0.28305470 0.28346588 0.28388219 0.28389640
0.28411666 0.28413000 0.28416589 0.28423471
0.28425618 0.28426157 0.28427992 0.28429122
0.28432153 0.28432858 0.28433464 0.28434174
0.28435321 0.28436749 0.28437845 0.28438780
0.28439281 0.28440206 0.28442714 0.28443822
0.28445489 0.28445944 0.28453602 0.28454287
0.28456497 0.28457869 0.28460959 0.28463292
0.28464411 0.28466650 0.28781541 0.28785032
0.28786007 0.29343168 0.29431033 0.29436264
0.29437314 0.29484044 0.29485044 0.29526285
0.29528784 0.29530523 0.29541777 0.29542981
0.29543720 0.29544877 0.29547085 0.29548719
0.29555372 0.29556157 0.29556824 0.29579925
0.29580368 0.29581271 0.29581728 0.29584749
0.29585250 0.29910792 0.29923165 0.29924620
0.29926539 0.30023921 0.30026190 0.30029995
0.30030936 0.30032205 0.30048528 0.30049738
0.30050496 0.30056191 0.30057805 0.30058600
0.30077204 0.30077689 0.30077912 0.30078822
0.30082307 0.30082983 0.30084381 0.30084824
0.30086120 0.30352006 0.30373000 0.30376017
0.30376223 0.30529671 0.30530820 0.30531955
0.30564792 0.30565338 0.30566776 0.30572430
0.30574328 0.30657031 0.30669336 0.30669934
0.30670845 0.30714641 0.30714874 0.30716567
0.30726602 0.30727688 0.30737052 0.30737677
0.30738012 0.30738996 0.30739211 0.30740119
0.30743931 0.30745227 0.30746860 0.30747184
0.30748863 0.30761729 0.30762830 0.30764091
0.30767964 0.30824696 0.30825809 0.30825985
0.30876809 0.30877868 0.30901953 0.30902986
0.30903333 0.30927605 0.30928903 0.30929824
0.30948478 0.31068591 0.31070384 0.31071962
0.31106890 0.31110753 0.31112391 0.31123669
0.31124238 0.31125669 0.31132195 0.31133377
0.31133575 0.31137067 0.31138549 0.31139619
0.31148429 0.31149403 0.31150914 0.31151271
0.31152782 0.31159338 0.31160129 0.31161523
0.31163496 0.31641030 0.31644018 0.31645307
0.31676943 0.31719082 0.31719992 0.31720979
0.31733587 0.31767698 0.31768540 0.31769689
0.31770214 0.31770396 0.31773662 0.31775984
0.31776183 0.31779774 0.31780980 0.31794114
0.31796230 0.31799866 0.31805157 0.31812422
0.31812981 0.31816534 0.31818383 0.31893451
0.32225592 0.32228261 0.32228889 0.32343338
0.32344324 0.32345167 0.32346071 0.32346908
0.32347052 0.32348428 0.32348997 0.32356047
0.32357649 0.32360517 0.32361359 0.32363375
0.32621621 0.32680259 0.32682283 0.32684095
0.32798038 0.32799463 0.32799777 0.32809241
0.32809930 0.32811267 0.32811866 0.32812274
0.32814046 0.32816216 0.32817510 0.32828653
0.32830277 0.32831356 0.32831724 0.32831996
0.32833672 0.32836138 0.32836614 0.32838639
0.32931550 0.32933411 0.32934926 0.32948476
0.32951118 0.32958033 0.32960354 0.32961573
0.32962948 0.32965980 0.32967681 0.32968546
0.32973855 0.32975785 0.32976449 0.32977162
0.32978738 0.32980357 0.32982196 0.32983004
0.32983627 0.32984744 0.32985393 0.32986062
0.32991007 0.32991547 0.32993612 0.33011698
0.33012738 0.33013373 0.33044754 0.33045176
0.33045967 0.33052197 0.33053087 0.33053714
0.33704770 0.33706668 0.33708196 0.33775484
0.33790754 0.33792922 0.33800195 0.33804464
0.33808778 0.33822419 0.33825637 0.33828070
0.33829115 0.33835449 0.33836471 0.33837060
0.33841078 0.33847042 0.33856076 0.33857826
0.33859938 0.33865821 0.33867437 0.33871935
0.33878686 0.33951941 0.33954040 0.33955100
0.33984762 0.33985481 0.33986373 0.34000630
0.34001715 0.34002300 0.34003738 0.34004727
0.34007981 0.34008691 0.34009625 0.34017894
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1.52322812 1.52330934 1.52334470 1.52337314
1.52375988 1.52376362 1.52388754 1.52405110
1.52409166 1.52409874 1.58034488 1.58075124
1.58093912 1.58104423 1.58121786 1.58126567
1.58170838 1.58187280 1.58207398 1.58228177
1.58234052 1.58246923 1.58375755 1.58384133
1.58390494 1.58397624 1.58402243 1.58424035
1.58476196 1.58479239 1.58480830 1.58482576
1.58486089 1.58487972 1.58498301 1.58502111
1.58505429 1.58508762 1.58513313 1.58514504
1.58515378 1.58519739 1.58523567 1.58525052
1.58527376 1.58533377 1.58985388 1.58986371
1.58986986 1.59275439 1.59280628 1.59293787
1.59309834 1.59317719 1.59428064 1.59429763
1.59436351 1.59440494 1.59454717 1.59457385
1.59459746 1.59465863 1.59467115 1.59470744
1.59473224 1.59474329 1.59478454 1.59480173
1.59483933 1.59488012 1.59492492 1.59495808
1.59497555 1.59776822 1.59779381 1.59784688
1.59786850 1.59799231 1.59839850 1.59843720
1.59853439 1.59861730 1.59864401 1.59869640
1.59875887 1.59880320 1.59881646 1.59882798
1.59915668 1.59931391 1.59931943 1.59960881
1.59962312 1.59973683 1.59986291 1.59991110
1.59998201 1.60009587 1.60011138 1.60020912
1.60022201 1.60025115 1.60027183 1.60031390
1.60035036 1.60039924 1.60057377 1.60057677
1.60060678 1.60388897 1.60390822 1.60391903
1.60439801 1.60441102 1.60466195 1.60467340
1.60468624 1.60475163 1.60480218 1.60488380
1.60489165 1.60489841 1.60493546 1.60497758
1.60499761 1.60502089 1.60504542 1.60515599
1.60521689 1.60524189 1.60524537 1.60536832
1.60538460 1.60559206 1.60565987 1.60569559
1.60570931 1.60574018 1.60577768 1.60582600
1.60583973 1.60586854 1.60606266 1.60611913
1.60618663 1.61390196 1.61450868 1.61454807
1.61458413 1.61480068 1.61483341 1.61501534
1.61510680 1.61517658 1.61524219 1.61525561
1.61535620 1.61543599 1.61545739 1.61549780
1.61553062 1.61563010 1.61568523 1.61572716
1.61574191 1.61587019 1.61616789 1.61621374
1.61630263 1.62646506 1.62651572 1.62659817
1.62663238 1.62670406 1.62679062 1.62697715
1.62700589 1.64570427 1.64575199 1.64577236
1.64585216 1.64590379 1.64615237 1.64619621
1.64624372 1.64639083 1.64641199 1.64645647
1.64649262 1.64655288 1.64656577 1.64662823
1.64667171 1.64672406 1.64686580 1.64689770
1.64691670 1.64692559 1.64696361 1.64702251
1.64719658 1.65531846 1.65541875 1.65551167
1.65556138 1.65562511 1.65583976 1.65586959
1.65588966 1.65592837 1.65598938 1.65604569
1.65607407 1.66383797 1.66387661 1.66408200
1.66409964 1.66413237 1.66413564 1.66419530
1.66428680 1.66430050 1.66433616 1.66434427
1.66447365 1.66520358 1.66529038 1.66540229
1.66542218 1.66546114 1.66558603 1.66560930
1.66567933 1.66574086 1.66577826 1.66581632
1.66595643 1.68716558 1.68719648 1.68720886
1.68721287 1.68723057 1.68785046 1.70417704
1.70418568 1.70524712 1.70528524 1.70529167
1.70532658 1.70536674 1.70537808 1.70543746
1.70562495 1.70563761 1.70573492 1.70574763
1.70577318 1.70580325 1.70583438 1.70585074
1.70591047 1.70594601 1.70595469 1.70596947
1.70606689 1.70608429 1.70613618 1.70829360
1.70833371 1.70834678 1.70837225 1.70839916
1.70846677 1.70848846 1.70852483 1.70854824
1.70856419 1.70859373 1.70860140 1.70873155
1.70874716 1.70877955 1.70878326 1.70880824
1.70896442 1.70899138 1.70904973 1.70908740
1.70911236 1.70916566 1.70919832 1.70997847
1.71012590 1.71030854 1.71799001 1.71801627
1.71804576 1.71860667 1.71863883 1.71870485
1.71871475 1.71876716 1.71898723 1.71919199
1.71927042 1.71929085 1.71930404 1.71931971
1.71935224 1.71937569 1.71938110 1.71940420
1.71945712 1.71948210 1.71948544 1.72011108
1.72012151 1.72019024 1.73291780 1.73292720
1.73298241 1.73301515 1.73305298 1.73309363
1.73316861 1.73322298 1.73332775 1.73337924
1.73344259 1.73347439 1.73351961 1.73359892
1.73368184 1.73369541 1.74685876 1.74910662
1.74915679 1.74926392 1.74936547 1.74945374
1.74953118 1.75029384 1.75036163 1.75038822
1.75045202 1.75056128 1.75064737 1.75065985
1.75077734 1.75133289 1.75134758 1.75138297
1.75142817 1.75144299 1.75150211 1.75151362
1.75154002 1.75158098 1.75163294 1.75167643
1.75170188 1.75175026 1.75178272 1.75179921
1.75184822 1.75185113 1.75187244 1.75189307
1.75193642 1.75194462 1.75196783 1.75201825
1.75205055 1.75207877 1.75211508 1.75221468
1.75225993 1.75254170 1.75257839 1.75325830
1.75335265 1.75345647 1.76580064 1.76583505
1.76591021 1.76593882 1.76599447 1.76607658
1.76612204 1.76615862 1.76624469 1.76642111
1.76651015 1.76654682 1.76663250 1.76684359
1.76687915 1.76688655 1.76693338 1.76696891
1.76704367 1.76722729 1.76725017 1.76766060
1.76770394 1.76775595 1.77496708 1.77499674
1.77507306 1.77516060 1.77518115 1.77536961
1.77543548 1.77547246 1.77552658 1.77557898
1.77558717 1.77564096 1.77573715 1.77584160
1.77591835 1.77596147 1.77601886 1.77603587
1.77608178 1.77611934 1.77616671 1.77720941
1.77727054 1.77731374 1.78703828 1.78708789
1.78709395 1.78714169 1.78716255 1.78747189
1.78751257 1.78751597 1.78764009 1.78764642
1.78765289 1.78770213 1.78774419 1.78778662
1.78789381 1.78791931 1.78795266 1.78798897
1.78800487 1.78802060 1.78808219 1.78828270
1.78834956 1.78835520 1.79184958 1.79295219
1.79299986 1.79304076 1.79335549 1.79339888
1.79341322 1.79342137 1.79344573 1.79351000
1.79352640 1.79356235 1.80553774 1.80557935
1.80565402 1.80571042 1.80574290 1.80605706
1.80608980 1.80616005 1.80620946 1.80623809
1.80628640 1.80630198 1.80631328 1.80635565
1.80636654 1.80638758 1.80640691 1.80644743
1.80647776 1.80649702 1.80658878 1.80684539
1.80698221 1.80699037 1.80965051 1.80966729
1.80972414 1.80975583 1.80977194 1.80983991
1.80991885 1.80992580 1.80993993 1.81012690
1.81015888 1.81024934 1.82564419 1.82573163
1.82576005 1.82577467 1.82580391 1.82586505
1.82597978 1.82604195 1.82610375 1.82622136
1.82627225 1.82634205 1.92809079 1.92814318
1.92815805 1.92823971 1.92829658 1.92837376
1.92852191 1.92852470 1.92862170 1.92915717
1.92922616 1.92936711 1.95731321 1.95741008
1.95760733 1.95806270 1.95817553 1.95818142
1.95826667 1.95827530 1.95835024 1.95863111
1.95872373 1.95881402 1.95895723 1.95900510
1.95914552 1.95916678 1.95924845 1.95955609
3.14768590 3.34003232 3.35870177 3.35871759
3.35872119 3.35920113 3.35920267 3.36835127
3.37336283 3.37339565 3.37345216 3.37443847
3.37450705 3.37451622 3.37462932 3.37582677
3.37586116 3.37589714 3.37592273 3.37595403
3.37596581 3.37599583 3.37602504 3.37603107
3.37604016 3.37607149 3.37607616 3.38071986
3.38268630 3.38275192 3.38290634 3.38748638
3.38753315 3.38759832 3.38782790 3.39130477
3.39139238 3.39143225 3.39146769 3.39218898
3.39223595 3.39245227 3.39246881 3.39248400
3.39252816 3.39253100 3.39255152 3.39277116
3.39278431 3.39279728 3.39279862 3.39282136
3.39284136 3.39289388 3.39292548 3.39372179
3.39413342 3.39414952 3.39417325 3.39454100
3.39455132 3.39471400 3.39474540 3.39476569
3.39480365 3.39507590 3.39509599 3.39510789
3.39513917 3.39516459 3.39516702 3.39534728
3.39535744 3.39541747 3.39544219 3.39550689
3.39553314 3.39554895 3.39556437 3.39563251
3.39564886 3.39566606 3.39573006 3.39577027
3.39580113 3.39581172 3.39585276 3.39587112
3.39588994 3.39591374 3.39594291 3.39594861
3.39595463 3.39597178 3.39600294 3.39600966
3.39603768 3.39605902 3.39606589 3.39606995
3.39609040 3.39611348 3.39613086 3.39614288
3.39615118 3.39616664 3.39617314 3.39630772
3.39631440 3.39904517 3.39906874 3.39911405
3.39919022 3.39970598 3.39971275 3.39976380
3.39977271 3.39978530 3.39979933 3.39990156
3.39991326 3.40117744 3.40177563 3.40181343
3.40191811 3.40472610 3.40682121 3.40684371
3.40686239 3.40689179 3.40710255 3.40712759
3.40717720 3.40756479 3.40757089 3.40774701
3.40776288 3.40778861 3.40786854 3.40790126
3.40801327 3.40804439 3.40829295 3.40831010
3.40833660 3.40834401 3.40835096 3.40837956
3.40841902 3.40849258 3.40849945 3.40853353
3.40858525 3.40864196 3.40867060 3.40871942
3.40965844 3.40967072 3.40971327 3.40982698
3.40985695 3.40990212 3.40992404 3.40993984
3.41006597 3.41019975 3.41022474 3.41024459
3.41043891 3.41045054 3.41048386 3.41062480
3.41065135 3.41067160 3.41074357 3.41076371
3.41078218 3.41080654 3.41082157 3.41086307
3.41095713 3.41096834 3.41100221 3.41104590
3.41106673 3.41108852 3.41110261 3.41111868
3.41113914 3.41115800 3.41117706 3.41118580
3.41125397 3.41127523 3.41128987 3.41131092
3.41131545 3.41131889 3.41134000 3.41135391
3.41136352 3.41137116 3.41140047 3.41141430
3.41141918 3.41144140 3.41144654 3.41146037
3.41147663 3.41148333 3.41148965 3.41171897
3.41175502 3.41178853 3.41182958 3.41183795
3.41184924 3.41185331 3.41188446 3.41192459
3.41193020 3.41195782 3.41197251 3.41203391
3.41209614 3.41211892 3.41214652 3.41215844
3.41221339 3.41252667 3.41253574 3.41254907
3.41255858 3.41256057 3.41256594 3.41257357
3.41257891 3.41259029 3.41259826 3.41263207
3.41263506 3.41269221 3.41272406 3.41273536
3.41273955 3.41274187 3.41275974 3.41304308
3.41330037 3.41333018 3.41334639 3.41357309
3.41358430 3.41360270 3.41361806 3.41362876
3.41363019 3.41428648 3.41431888 3.41434013
3.41435288 3.41459488 3.41462800 3.41463733
3.41471684 3.41477069 3.41502815 3.41504516
3.41507392 3.41508508 3.41511391 3.41513707
3.41514645 3.41517780 3.41519581 3.41520935
3.41525333 3.41526004 3.41528799 3.41530368
3.41530878 3.41556979 3.41559668 3.41574013
3.41575496 3.41577778 3.41580685 3.41581530
3.41582557 3.41617957 3.41619155 3.41626300
3.41629111 3.41630818 3.41633700 3.41637483
3.41639632 3.41641479 3.41645489 3.41650533
3.41652536 3.41656158 3.41659169 3.41659876
3.41661041 3.41661619 3.41663410 3.41671158
3.41672713 3.41673239 3.41676377 3.41678102
3.41680563 3.41682020 3.41682657 3.41685051
3.41687477 3.41688871 3.41690849 3.41718135
3.41725386 3.41726228 3.41727248 3.41746413
3.41748018 3.41749483 3.41752110 3.41755254
3.41780916 3.41782057 3.41784261 3.41839326
3.41840382 3.41841399 3.41848731 3.41850737
3.41855184 3.41856235 3.41857451 3.41857808
3.41858569 3.41860322 3.41860860 3.41861436
3.41862574 3.41863328 3.41864295 3.41865913
3.41880820 3.41881568 3.41882227 3.41883870
3.41886030 3.41886669 3.41888066 3.41891989
3.41893194 3.41897018 3.41898443 3.41900521
3.41900923 3.41911567 3.41914362 3.41916400
3.41917973 3.41918346 3.41919048 3.41925899
3.41926265 3.41927849 3.41935003 3.41937061
3.41938668 3.41942388 3.41944117 3.41944997
3.41947741 3.41950002 3.41950122 3.41952890
3.41953122 3.41954540 3.41954975 3.41955590
3.41962679 3.41975435 3.41978360 3.41980324
3.41986876 3.41990967 3.41993493 3.41994402
3.41996163 3.41996746 3.41999015 3.42000958
3.42002600 3.42003648 3.42006165 3.42009377
3.42012053 3.42014751 3.42014926 3.42025066
3.42025771 3.42026400 3.42027018 3.42028771
3.42030475 3.42043248 3.42044872 3.42046024
3.42046690 3.42048440 3.42049320 3.42051319
3.42051432 3.42053436 3.42054147 3.42056383
3.42057757 3.42066208 3.42068096 3.42069805
3.42070233 3.42071672 3.42073778 3.42121825
3.42124796 3.42128096 3.42129731 3.42130990
3.42131290 3.42134547 3.42136089 3.42136704
3.42137661 3.42138274 3.42139887 3.42166940
3.42167880 3.42169063 3.42169664 3.42170481
3.42178950 3.42180741 3.42181615 3.42189489
3.42190181 3.42190637 3.42194015 3.42196901
3.42200567 3.42203340 3.42205036 3.42207676
3.42207996 3.42232479 3.42233132 3.42233930
3.42235530 3.42236195 3.42236452 3.42237125
3.42238262 3.42239040 3.42239487 3.42239801
3.42240368 3.42241147 3.42241981 3.42242426
3.42242817 3.42244175 3.42244496 3.42244975
3.42245212 3.42245734 3.42246368 3.42246612
3.42247362 3.42247904 3.42248447 3.42249695
3.42250037 3.42250974 3.42252291 3.42254205
3.42254447 3.42255015 3.42255595 3.42256518
3.42258056 3.42286288 3.42286856 3.42287440
3.42288488 3.42288787 3.42288995 3.42289526
3.42290341 3.42290576 3.42290941 3.42292485
3.42293057 3.42351216 3.42353984 3.42354417
3.42354647 3.42355421 3.42357031 3.47533508
HOMO - LUMO gap [eV] : -0.082077
HOMO - LUMO gap [eV] : 0.636769
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.061199922687592
-------- Informations at step = 2 ------------
Optimization Method = LBFGS
Total Energy = -2018.0611999227
Real energy change = -0.0015422698
Decrease in energy = YES
Used time = 35.849
Convergence check :
Max. step size = 0.0088562389
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0012528449
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0014018942
Conv. limit for gradients = 0.0001500000
Conv. for gradients = NO
RMS gradient = 0.0002182078
Conv. limit for RMS grad. = 0.0001000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.5 0.00009854 -2017.9988243842 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00007925 -2018.0166769611 -1.79E-02
3 OT DIIS 0.15E+00 2.5 0.00003731 -2018.0494376232 -3.28E-02
4 OT DIIS 0.15E+00 2.5 0.00001550 -2018.0591691689 -9.73E-03
5 OT DIIS 0.15E+00 2.5 0.00000920 -2018.0605454593 -1.38E-03
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996314 -0.0000003686
Total charge density on r-space grids: -0.0000003684
Total charge density g-space grids: -0.0000003684
Overlap energy of the core charge distribution: 0.00000000339675
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77642741276486
Hartree energy: 2749.50469267013978
Exchange-correlation energy: -617.10667477864035
Total energy: -2018.06054545925554
outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -2018.0605454593
outer SCF loop converged in 1 iterations or 5 steps
Integrated absolute spin density : 1.1444463207
Ideal and single determinant S**2 : 0.750000 0.751915
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.485574 2.481783 0.032644 0.003791
2 Si 2 2.002581 1.999763 -0.002344 0.002818
3 Si 2 2.002661 2.000512 -0.003173 0.002150
4 Si 2 2.003242 1.999943 -0.003185 0.003299
5 Si 2 2.002549 2.000300 -0.002849 0.002248
6 Si 2 2.002736 1.999874 -0.002609 0.002862
7 Si 2 2.003436 1.999728 -0.003163 0.003708
8 Si 2 2.000856 1.999308 -0.000164 0.001548
9 Si 2 2.001270 1.999956 -0.001226 0.001314
10 Si 2 2.000332 1.998810 0.000858 0.001522
11 Si 2 2.000581 1.999987 -0.000568 0.000593
12 Si 2 2.001117 1.999306 -0.000423 0.001810
13 Si 2 2.000605 1.999346 0.000048 0.001259
14 Si 2 2.001070 1.999219 -0.000289 0.001851
15 Si 2 2.001146 1.999098 -0.000244 0.002048
16 Si 2 2.000663 1.999632 -0.000295 0.001031
17 Si 2 2.001065 1.999050 -0.000116 0.002015
18 Si 2 2.000588 1.998403 0.001010 0.002185
19 Si 2 2.000483 1.999506 0.000011 0.000977
20 Si 2 2.000911 1.999283 -0.000195 0.001628
21 Si 2 2.001399 1.998885 -0.000284 0.002514
22 Si 2 2.002058 1.998578 -0.000636 0.003480
23 Si 2 2.001511 1.998770 -0.000281 0.002741
24 Si 2 2.000952 1.999366 -0.000318 0.001585
25 Si 2 2.002856 1.998768 -0.001624 0.004088
26 Si 2 1.989341 1.984731 0.025928 0.004609
27 Si 2 2.000146 1.998331 0.001523 0.001814
28 Si 2 2.000716 1.998155 0.001129 0.002561
29 Si 2 2.003699 1.999646 -0.003346 0.004053
30 Si 2 2.004663 1.998701 -0.003364 0.005962
31 Si 2 2.003477 1.998961 -0.002438 0.004516
32 Si 2 2.000896 1.998319 0.000785 0.002577
33 Si 2 2.001856 1.999502 -0.001358 0.002355
34 Si 2 2.001205 1.998849 -0.000054 0.002356
35 Si 2 2.001235 1.999083 -0.000318 0.002151
36 Si 2 2.001310 1.998986 -0.000295 0.002324
37 Si 2 2.000538 1.999575 -0.000113 0.000963
38 Si 2 2.000880 1.998837 0.000284 0.002043
39 Si 2 2.001567 1.998748 -0.000315 0.002820
40 Si 2 2.000792 1.999525 -0.000316 0.001267
41 Si 2 2.000048 1.998889 0.001063 0.001159
42 Si 2 2.000683 1.999012 0.000305 0.001672
43 Si 2 2.000393 1.999525 0.000082 0.000868
44 Si 2 2.000828 1.999498 -0.000326 0.001330
45 Si 2 2.000293 1.999365 0.000342 0.000928
46 Si 2 2.000856 1.999344 -0.000200 0.001511
47 Si 2 2.000911 1.999300 -0.000212 0.001611
48 Si 2 2.000638 1.999813 -0.000451 0.000826
49 Si 2 2.001058 1.999336 -0.000393 0.001722
50 Si 2 2.000379 1.998346 0.001275 0.002033
51 Si 2 2.000439 1.999126 0.000435 0.001314
52 Si 2 2.000773 1.999500 -0.000273 0.001273
53 Si 2 2.001007 1.998920 0.000073 0.002087
54 Si 2 2.001830 1.998816 -0.000646 0.003014
55 Si 2 2.001455 1.998909 -0.000364 0.002545
56 Si 2 2.000917 1.999583 -0.000499 0.001334
57 Si 2 2.001291 1.997947 0.000762 0.003344
58 Si 2 2.001288 1.998297 0.000415 0.002991
59 Si 2 2.000601 1.998692 0.000706 0.001909
60 Si 2 2.001098 1.999372 -0.000470 0.001726
61 Si 2 2.001600 1.998851 -0.000451 0.002748
62 Si 2 2.002834 1.999093 -0.001927 0.003741
63 Si 2 2.002259 1.998346 -0.000606 0.003913
64 Si 2 2.001392 1.999253 -0.000645 0.002139
65 Si 2 2.000924 1.998948 0.000129 0.001976
66 Si 2 2.000676 1.999047 0.000277 0.001629
67 Si 2 2.000883 1.998966 0.000151 0.001917
68 Si 2 2.001506 1.999065 -0.000571 0.002442
69 Si 2 2.000591 1.999644 -0.000235 0.000946
70 Si 2 2.000758 1.998990 0.000252 0.001768
71 Si 2 2.001654 1.998790 -0.000444 0.002865
72 Si 2 2.000640 1.999504 -0.000144 0.001136
73 Si 2 2.000398 1.999710 -0.000108 0.000688
74 Si 2 2.000346 1.999120 0.000533 0.001226
75 Si 2 2.000201 1.999495 0.000304 0.000706
76 Si 2 2.000453 1.999191 0.000356 0.001263
77 Si 2 2.000266 1.999599 0.000136 0.000667
78 Si 2 2.000864 1.999422 -0.000287 0.001442
79 Si 2 2.001017 1.999444 -0.000460 0.001573
80 Si 2 2.000531 1.999847 -0.000379 0.000684
81 Si 2 2.000811 1.999192 -0.000002 0.001619
82 Si 2 2.000453 1.998860 0.000687 0.001593
83 Si 2 2.000224 1.999145 0.000631 0.001078
84 Si 2 2.000756 1.999609 -0.000364 0.001147
85 Si 2 2.001100 1.999014 -0.000114 0.002086
86 Si 2 2.001737 1.998821 -0.000557 0.002916
87 Si 2 2.001400 1.999025 -0.000425 0.002375
88 Si 2 2.000889 1.999685 -0.000574 0.001203
89 Si 2 2.001658 1.998778 -0.000436 0.002880
90 Si 2 2.000844 1.998382 0.000774 0.002462
91 Si 2 2.000560 1.998643 0.000798 0.001917
92 Si 2 2.001340 1.999401 -0.000741 0.001939
93 Si 2 2.001639 1.998946 -0.000585 0.002693
94 Si 2 2.001878 1.998244 -0.000122 0.003634
95 Si 2 2.002290 1.998276 -0.000566 0.004013
96 Si 2 2.001750 1.999243 -0.000992 0.002507
97 Si 2 2.001621 1.999297 -0.000918 0.002324
98 Si 2 2.000168 1.997952 0.001880 0.002216
99 Si 2 2.000910 1.997844 0.001246 0.003066
100 Si 2 1.992775 1.984260 0.022965 0.008515
101 Si 2 2.002376 2.000593 -0.002969 0.001783
102 Si 2 2.001852 1.999790 -0.001642 0.002062
103 Si 2 2.004098 1.999345 -0.003442 0.004753
104 Si 2 1.999963 1.998574 0.001463 0.001390
105 Si 2 1.999580 1.998945 0.001475 0.000635
106 Si 2 2.000361 1.999063 0.000577 0.001298
107 Si 2 2.000181 1.999624 0.000194 0.000557
108 Si 2 2.000788 1.999380 -0.000168 0.001408
109 Si 2 2.000602 1.999579 -0.000181 0.001024
110 Si 2 2.000882 1.999448 -0.000330 0.001433
111 Si 2 2.001966 2.000181 -0.002147 0.001786
112 Si 2 2.000534 1.999754 -0.000287 0.000780
113 Si 2 2.000870 1.999310 -0.000180 0.001560
114 Si 2 2.000605 1.998651 0.000744 0.001954
115 Si 2 2.000257 1.999361 0.000382 0.000896
116 Si 2 2.000580 1.999259 0.000161 0.001321
117 Si 2 2.001481 1.998976 -0.000458 0.002505
118 Si 2 2.001850 1.998624 -0.000474 0.003226
119 Si 2 2.001428 1.998903 -0.000331 0.002525
120 Si 2 2.001028 1.999757 -0.000785 0.001271
121 Si 2 2.001400 1.997587 0.001013 0.003813
122 Si 2 2.002636 1.999107 -0.001742 0.003529
123 Si 2 2.000601 1.998890 0.000509 0.001710
124 Si 2 2.002703 2.000272 -0.002975 0.002431
125 Si 2 2.003827 1.999633 -0.003459 0.004194
126 Si 2 2.002386 1.997963 -0.000349 0.004424
127 Si 2 2.002568 1.998060 -0.000628 0.004508
128 Si 2 2.003145 2.000332 -0.003477 0.002813
129 Si 2 2.003108 1.998567 -0.001675 0.004541
130 Si 2 2.000545 1.999046 0.000409 0.001498
131 Si 2 2.001361 1.998866 -0.000227 0.002495
132 Si 2 2.001422 1.999361 -0.000784 0.002061
133 Si 2 2.001634 1.998501 -0.000135 0.003133
134 Si 2 2.001204 1.999349 -0.000552 0.001855
135 Si 2 2.001403 1.998434 0.000163 0.002969
136 Si 2 2.001142 1.999161 -0.000304 0.001981
137 Si 2 2.001295 1.997830 0.000875 0.003465
138 Si 2 2.000161 1.999041 0.000798 0.001120
139 Si 2 2.000824 1.999543 -0.000367 0.001281
140 Si 2 2.000601 1.999629 -0.000230 0.000972
141 Si 2 2.001546 1.998597 -0.000143 0.002949
142 Si 2 2.000974 1.999325 -0.000299 0.001649
143 Si 2 2.000807 1.999115 0.000078 0.001692
144 Si 2 2.000975 1.999406 -0.000381 0.001570
145 Si 2 2.002025 1.998400 -0.000425 0.003624
146 Si 2 1.999976 1.998079 0.001945 0.001897
147 Si 2 2.000772 1.999198 0.000030 0.001574
148 Si 2 2.000736 1.999548 -0.000285 0.001188
149 Si 2 2.002439 1.998278 -0.000716 0.004161
150 Si 2 2.001816 1.998800 -0.000616 0.003015
151 Si 2 2.001375 1.998991 -0.000365 0.002384
152 Si 2 2.001204 1.999247 -0.000451 0.001956
153 Si 2 2.002386 1.996885 0.000729 0.005501
154 Si 2 2.000805 1.998063 0.001131 0.002742
155 Si 2 2.001152 1.998994 -0.000146 0.002158
156 Si 2 2.000939 1.999305 -0.000244 0.001634
157 Si 2 2.003682 1.998815 -0.002497 0.004867
158 Si 2 2.002225 1.998702 -0.000927 0.003523
159 Si 2 2.002152 1.998278 -0.000430 0.003874
160 Si 2 2.001668 1.998922 -0.000590 0.002746
161 Si 2 2.001418 1.997879 0.000703 0.003540
162 Si 2 2.000532 1.999025 0.000443 0.001506
163 Si 2 2.001405 1.998927 -0.000332 0.002478
164 Si 2 2.001234 1.999394 -0.000628 0.001840
165 Si 2 2.001282 1.998932 -0.000214 0.002350
166 Si 2 2.001024 1.999338 -0.000362 0.001686
167 Si 2 2.001196 1.998300 0.000505 0.002896
168 Si 2 2.001064 1.999354 -0.000418 0.001710
169 Si 2 2.001395 1.998975 -0.000370 0.002421
170 Si 2 2.000206 1.999100 0.000694 0.001106
171 Si 2 2.000680 1.999328 -0.000008 0.001352
172 Si 2 2.000506 1.999688 -0.000194 0.000818
173 Si 2 2.001177 1.999059 -0.000236 0.002118
174 Si 2 2.000982 1.999534 -0.000516 0.001448
175 Si 2 2.000799 1.999114 0.000087 0.001686
176 Si 2 2.000847 1.999538 -0.000385 0.001310
177 Si 2 2.001795 1.998557 -0.000352 0.003237
178 Si 2 2.000283 1.998588 0.001130 0.001695
179 Si 2 2.000727 1.999093 0.000180 0.001635
180 Si 2 2.000626 1.999738 -0.000364 0.000888
181 Si 2 2.002021 1.998591 -0.000612 0.003430
182 Si 2 2.001814 1.999028 -0.000842 0.002786
183 Si 2 2.001230 1.998948 -0.000178 0.002282
184 Si 2 2.001104 1.999350 -0.000453 0.001754
185 Si 2 2.002584 1.998057 -0.000641 0.004527
186 Si 2 2.000567 1.998055 0.001379 0.002512
187 Si 2 2.001031 1.998757 0.000211 0.002274
188 Si 2 2.000949 1.999565 -0.000514 0.001384
189 Si 2 2.002401 1.998393 -0.000794 0.004008
190 Si 2 2.002151 1.998765 -0.000915 0.003386
191 Si 2 2.002026 1.998218 -0.000244 0.003809
192 Si 2 2.001538 1.998936 -0.000474 0.002602
193 Si 2 2.001865 1.998710 -0.000576 0.003155
194 Si 2 2.000323 1.999189 0.000488 0.001135
195 Si 2 2.001296 1.998751 -0.000047 0.002545
196 Si 2 2.001078 1.998976 -0.000053 0.002102
197 Si 2 2.001332 1.998985 -0.000317 0.002347
198 Si 2 2.001060 1.999361 -0.000422 0.001699
199 Si 2 2.001504 1.998260 0.000235 0.003244
200 Si 2 2.000944 1.999429 -0.000372 0.001515
201 Si 2 2.001201 1.999100 -0.000301 0.002102
202 Si 2 2.000018 1.999267 0.000715 0.000751
203 Si 2 2.000525 1.999395 0.000080 0.001129
204 Si 2 2.000386 1.999740 -0.000126 0.000646
205 Si 2 2.001219 1.999128 -0.000347 0.002090
206 Si 2 2.000889 1.999477 -0.000366 0.001412
207 Si 2 2.000849 1.999279 -0.000127 0.001570
208 Si 2 2.000798 1.999636 -0.000434 0.001162
209 Si 2 2.001564 1.998779 -0.000343 0.002785
210 Si 2 2.000109 1.998732 0.001159 0.001377
211 Si 2 2.000534 1.999062 0.000405 0.001472
212 Si 2 2.000516 1.999773 -0.000289 0.000743
213 Si 2 2.002049 1.998594 -0.000643 0.003456
214 Si 2 2.001764 1.998926 -0.000690 0.002838
215 Si 2 2.001226 1.999142 -0.000369 0.002084
216 Si 2 2.001014 1.999443 -0.000457 0.001572
217 Si 2 2.002427 1.998249 -0.000676 0.004179
218 Si 2 2.000832 1.998387 0.000781 0.002444
219 Si 2 2.000865 1.998769 0.000366 0.002095
220 Si 2 2.000923 1.999597 -0.000520 0.001326
221 Si 2 2.002369 1.998257 -0.000626 0.004112
222 Si 2 2.002114 1.998701 -0.000815 0.003412
223 Si 2 2.002001 1.998422 -0.000423 0.003579
224 Si 2 2.001651 1.999037 -0.000688 0.002615
225 Si 2 2.002073 1.997158 0.000769 0.004915
226 Si 2 2.000215 1.999008 0.000776 0.001207
227 Si 2 2.001245 1.999037 -0.000281 0.002208
228 Si 2 2.001200 1.999282 -0.000482 0.001917
229 Si 2 2.002399 1.999434 -0.001833 0.002965
230 Si 2 2.001109 1.999381 -0.000490 0.001728
231 Si 2 2.001515 1.998644 -0.000159 0.002871
232 Si 2 2.001000 1.999228 -0.000228 0.001773
233 Si 2 2.001337 1.998893 -0.000230 0.002445
234 Si 2 1.999958 1.999169 0.000873 0.000789
235 Si 2 2.000595 1.999467 -0.000062 0.001129
236 Si 2 2.000214 1.999363 0.000422 0.000851
237 Si 2 2.001606 1.998838 -0.000445 0.002768
238 Si 2 2.000900 1.999433 -0.000333 0.001466
239 Si 2 2.000976 1.999417 -0.000393 0.001559
240 Si 2 2.000802 1.999347 -0.000149 0.001456
241 Si 2 2.001673 1.998629 -0.000302 0.003045
242 Si 2 2.000088 1.998581 0.001331 0.001506
243 Si 2 2.000625 1.999264 0.000111 0.001361
244 Si 2 2.000633 1.999649 -0.000283 0.000984
245 Si 2 2.002385 1.998234 -0.000619 0.004151
246 Si 2 2.001772 1.998825 -0.000597 0.002947
247 Si 2 2.001336 1.999273 -0.000609 0.002064
248 Si 2 2.001170 1.999331 -0.000501 0.001840
249 Si 2 2.002649 1.997930 -0.000579 0.004719
250 Si 2 2.000992 1.998114 0.000894 0.002878
251 Si 2 2.000923 1.998956 0.000121 0.001966
252 Si 2 2.001052 1.999584 -0.000636 0.001468
253 Si 2 2.002792 1.997800 -0.000592 0.004993
254 Si 2 2.002131 1.998575 -0.000706 0.003556
255 Si 2 2.002130 1.998393 -0.000523 0.003737
256 Si 2 2.001411 1.998833 -0.000243 0.002578
257 Si 2 2.001239 1.998946 -0.000185 0.002292
258 Si 2 2.000899 1.999213 -0.000112 0.001686
259 Si 2 2.001273 1.999265 -0.000538 0.002009
260 Si 2 2.001423 1.998978 -0.000401 0.002446
261 Si 2 2.000571 1.999191 0.000238 0.001380
262 Si 2 2.000665 1.999580 -0.000245 0.001084
263 Si 2 2.000884 1.998570 0.000545 0.002314
264 Si 2 2.000700 1.999321 -0.000021 0.001378
265 Si 2 2.000602 1.999462 -0.000064 0.001140
266 Si 2 2.000475 1.999358 0.000167 0.001117
267 Si 2 2.000108 1.999479 0.000413 0.000629
268 Si 2 2.000761 1.999424 -0.000184 0.001337
269 Si 2 2.000629 1.999516 -0.000145 0.001113
270 Si 2 2.000401 1.999601 -0.000002 0.000800
271 Si 2 2.000391 1.999364 0.000245 0.001027
272 Si 2 2.000462 1.999632 -0.000094 0.000830
273 Si 2 2.000903 1.998907 0.000190 0.001996
274 Si 2 2.000660 1.999076 0.000264 0.001584
275 Si 2 2.000552 1.999804 -0.000356 0.000749
276 Si 2 2.000718 1.999358 -0.000076 0.001359
277 Si 2 2.001452 1.998995 -0.000447 0.002458
278 Si 2 2.001209 1.999071 -0.000280 0.002138
279 Si 2 2.000822 1.999170 0.000009 0.001652
280 Si 2 2.000729 1.999274 -0.000003 0.001455
281 Si 2 2.001932 1.998444 -0.000376 0.003488
282 Si 2 2.001042 1.998518 0.000440 0.002524
283 Si 2 2.001122 1.999616 -0.000739 0.001506
284 Si 2 2.001016 1.999017 -0.000033 0.002000
285 Si 2 2.001638 1.998537 -0.000175 0.003101
286 Si 2 2.001691 1.998917 -0.000608 0.002774
287 Si 2 2.001567 1.998324 0.000109 0.003243
288 Si 2 2.001493 1.998955 -0.000448 0.002538
289 Si 2 2.001229 1.999172 -0.000402 0.002057
290 Si 2 2.000913 1.999220 -0.000133 0.001693
291 Si 2 2.001071 1.998735 0.000193 0.002336
292 Si 2 2.001452 1.999035 -0.000487 0.002417
293 Si 2 2.000446 1.999456 0.000098 0.000990
294 Si 2 2.000578 1.999694 -0.000271 0.000884
295 Si 2 2.000783 1.998435 0.000783 0.002348
296 Si 2 2.000639 1.999452 -0.000091 0.001187
297 Si 2 2.000434 1.999485 0.000081 0.000948
298 Si 2 2.000612 1.999425 -0.000037 0.001188
299 Si 2 2.000348 1.999604 0.000049 0.000744
300 Si 2 2.000681 1.999611 -0.000292 0.001070
301 Si 2 2.000329 1.999706 -0.000035 0.000623
302 Si 2 2.000428 1.999889 -0.000318 0.000539
303 Si 2 2.000171 1.999484 0.000346 0.000687
304 Si 2 2.000411 1.999601 -0.000012 0.000809
305 Si 2 2.000885 1.998895 0.000220 0.001990
306 Si 2 2.000707 1.999121 0.000172 0.001586
307 Si 2 2.000486 1.999569 -0.000055 0.000916
308 Si 2 2.000622 1.999580 -0.000202 0.001042
309 Si 2 2.001258 1.999068 -0.000326 0.002189
310 Si 2 2.001239 1.999325 -0.000564 0.001914
311 Si 2 2.000654 1.999201 0.000145 0.001453
312 Si 2 2.000575 1.999233 0.000192 0.001343
313 Si 2 2.001832 1.998427 -0.000258 0.003405
314 Si 2 2.001371 1.998780 -0.000151 0.002591
315 Si 2 2.000955 1.999243 -0.000197 0.001712
316 Si 2 2.000994 1.999311 -0.000305 0.001682
317 Si 2 2.001601 1.998706 -0.000307 0.002895
318 Si 2 2.001634 1.998867 -0.000501 0.002766
319 Si 2 2.001372 1.998519 0.000109 0.002853
320 Si 2 2.001196 1.998917 -0.000112 0.002279
321 Si 2 2.001154 1.999010 -0.000164 0.002143
322 Si 2 2.000726 1.999355 -0.000081 0.001372
323 Si 2 2.000977 1.999302 -0.000279 0.001675
324 Si 2 2.001186 1.999364 -0.000549 0.001822
325 Si 2 2.000345 1.999442 0.000212 0.000903
326 Si 2 2.000421 1.999820 -0.000241 0.000601
327 Si 2 2.000581 1.998924 0.000495 0.001657
328 Si 2 2.000559 1.999618 -0.000178 0.000941
329 Si 2 2.000341 1.999547 0.000112 0.000794
330 Si 2 2.000419 1.999529 0.000052 0.000890
331 Si 2 2.000239 1.999686 0.000076 0.000553
332 Si 2 2.000544 1.999684 -0.000228 0.000860
333 Si 2 2.000329 1.999675 -0.000004 0.000653
334 Si 2 2.000254 1.999934 -0.000189 0.000320
335 Si 2 2.000195 1.999642 0.000163 0.000552
336 Si 2 2.000280 1.999755 -0.000035 0.000525
337 Si 2 2.000809 1.999062 0.000129 0.001746
338 Si 2 2.000522 1.999258 0.000220 0.001264
339 Si 2 2.000369 1.999557 0.000074 0.000812
340 Si 2 2.000531 1.999631 -0.000162 0.000901
341 Si 2 2.001279 1.999020 -0.000299 0.002260
342 Si 2 2.001120 1.999358 -0.000478 0.001762
343 Si 2 2.000635 1.999434 -0.000070 0.001201
344 Si 2 2.000488 1.999362 0.000149 0.001126
345 Si 2 2.001687 1.998595 -0.000282 0.003092
346 Si 2 2.001082 1.998795 0.000123 0.002286
347 Si 2 2.000717 1.999244 0.000039 0.001472
348 Si 2 2.000837 1.999338 -0.000175 0.001499
349 Si 2 2.001491 1.998727 -0.000218 0.002764
350 Si 2 2.001517 1.999117 -0.000634 0.002400
351 Si 2 2.001398 1.998811 -0.000209 0.002587
352 Si 2 2.000699 1.998817 0.000484 0.001882
353 Si 2 2.001205 1.999073 -0.000277 0.002132
354 Si 2 2.000652 1.999365 -0.000017 0.001288
355 Si 2 2.001089 1.999533 -0.000622 0.001555
356 Si 2 2.001050 1.998927 0.000023 0.002123
357 Si 2 2.000511 1.999191 0.000298 0.001321
358 Si 2 2.000371 1.999675 -0.000046 0.000695
359 Si 2 2.000993 1.998877 0.000129 0.002116
360 Si 2 2.000677 1.999730 -0.000407 0.000947
361 Si 2 2.000397 1.999495 0.000108 0.000902
362 Si 2 2.000389 1.999575 0.000036 0.000814
363 Si 2 2.000252 1.999808 -0.000059 0.000444
364 Si 2 2.000616 1.999533 -0.000149 0.001084
365 Si 2 2.000627 1.999543 -0.000170 0.001083
366 Si 2 2.000291 1.999734 -0.000025 0.000557
367 Si 2 2.000328 1.999544 0.000128 0.000784
368 Si 2 2.000359 1.999806 -0.000165 0.000552
369 Si 2 2.000793 1.999059 0.000148 0.001734
370 Si 2 2.000433 1.999258 0.000308 0.001175
371 Si 2 2.000341 1.999753 -0.000093 0.000588
372 Si 2 2.000525 1.999254 0.000221 0.001271
373 Si 2 2.001482 1.998938 -0.000420 0.002544
374 Si 2 2.001148 1.999181 -0.000329 0.001966
375 Si 2 2.000837 1.999403 -0.000240 0.001434
376 Si 2 2.000254 1.999186 0.000561 0.001068
377 Si 2 2.001746 1.998470 -0.000215 0.003276
378 Si 2 2.000982 1.998881 0.000137 0.002101
379 Si 2 2.000582 1.999467 -0.000049 0.001115
380 Si 2 2.000782 1.999142 0.000075 0.001640
381 Si 2 2.001542 1.998518 -0.000060 0.003024
382 Si 2 2.001490 1.999093 -0.000583 0.002397
383 Si 2 2.001635 1.998719 -0.000355 0.002916
384 Si 2 2.001122 1.999128 -0.000251 0.001994
385 Si 2 2.002111 1.999487 -0.001598 0.002624
386 Si 2 1.999822 1.998810 0.001368 0.001013
387 Si 2 1.992322 1.985100 0.022578 0.007222
388 Si 2 2.001061 1.997550 0.001389 0.003511
389 Si 2 2.001686 2.000211 -0.001897 0.001475
390 Si 2 2.001779 2.000342 -0.002121 0.001437
391 Si 2 2.003220 1.999600 -0.002820 0.003620
392 Si 2 2.000700 1.998375 0.000925 0.002325
393 Si 2 1.999952 1.998880 0.001168 0.001071
394 Si 2 2.000287 1.999745 -0.000032 0.000543
395 Si 2 2.000768 1.999663 -0.000431 0.001104
396 Si 2 2.000233 1.999393 0.000374 0.000841
397 Si 2 2.000665 1.999663 -0.000328 0.001001
398 Si 2 2.000405 1.999602 -0.000007 0.000803
399 Si 2 2.001372 2.000339 -0.001711 0.001033
400 Si 2 2.000815 1.999567 -0.000383 0.001248
401 Si 2 2.001096 1.999171 -0.000268 0.001925
402 Si 2 2.000586 1.999451 -0.000037 0.001135
403 Si 2 2.000705 1.999446 -0.000151 0.001259
404 Si 2 2.000212 1.999248 0.000540 0.000964
405 Si 2 2.001358 1.999108 -0.000466 0.002250
406 Si 2 2.001314 1.999054 -0.000368 0.002260
407 Si 2 2.000865 1.999064 0.000071 0.001800
408 Si 2 2.001266 1.999314 -0.000579 0.001952
409 Si 2 2.001641 1.997716 0.000643 0.003924
410 Si 2 2.002719 2.000009 -0.002728 0.002710
411 Si 2 2.002830 2.000451 -0.003281 0.002379
412 Si 2 2.000574 1.998698 0.000728 0.001876
413 Si 2 2.001922 1.998602 -0.000524 0.003319
414 Si 2 2.003460 1.999379 -0.002840 0.004081
415 Si 2 2.001811 1.998446 -0.000257 0.003364
416 Si 2 2.003174 2.000037 -0.003212 0.003137
417 Si 2 2.001127 1.998216 0.000657 0.002911
418 Si 2 2.000557 1.999382 0.000061 0.001176
419 Si 2 2.001487 1.999094 -0.000581 0.002393
420 Si 2 2.000899 1.999283 -0.000182 0.001616
421 Si 2 2.000502 1.999715 -0.000217 0.000787
422 Si 2 2.001003 2.000008 -0.001011 0.000995
423 Si 2 2.000958 1.998990 0.000053 0.001968
424 Si 2 2.000875 1.999593 -0.000468 0.001281
425 Si 2 2.000515 1.999684 -0.000199 0.000831
426 Si 2 2.000333 1.999687 -0.000021 0.000646
427 Si 2 2.000441 1.999277 0.000281 0.001164
428 Si 2 2.000211 1.999753 0.000037 0.000458
429 Si 2 2.000327 1.999902 -0.000229 0.000425
430 Si 2 2.000248 1.999784 -0.000032 0.000464
431 Si 2 2.000407 1.999628 -0.000035 0.000779
432 Si 2 2.000670 1.999687 -0.000357 0.000983
433 Si 2 2.000948 1.999219 -0.000167 0.001730
434 Si 2 2.000576 1.999382 0.000042 0.001193
435 Si 2 2.000832 1.999515 -0.000347 0.001317
436 Si 2 2.000243 1.999584 0.000173 0.000658
437 Si 2 2.001124 1.999351 -0.000475 0.001773
438 Si 2 2.001091 1.999110 -0.000202 0.001981
439 Si 2 2.000789 1.999213 -0.000002 0.001575
440 Si 2 2.000933 1.999450 -0.000383 0.001483
441 Si 2 2.001857 1.998731 -0.000588 0.003126
442 Si 2 2.001402 1.999079 -0.000480 0.002323
443 Si 2 2.001350 1.999250 -0.000600 0.002101
444 Si 2 2.000548 1.999149 0.000303 0.001399
445 Si 2 2.001563 1.998916 -0.000479 0.002646
446 Si 2 2.001562 1.998299 0.000139 0.003262
447 Si 2 2.001547 1.998575 -0.000122 0.002972
448 Si 2 2.001189 1.999032 -0.000221 0.002157
449 Si 2 2.001022 1.999403 -0.000424 0.001619
450 Si 2 2.000397 1.999560 0.000042 0.000837
451 Si 2 2.000986 1.999147 -0.000133 0.001839
452 Si 2 2.000927 1.999418 -0.000345 0.001509
453 Si 2 2.000365 1.999716 -0.000081 0.000649
454 Si 2 2.000171 1.999276 0.000554 0.000895
455 Si 2 2.000968 1.999212 -0.000180 0.001756
456 Si 2 2.001044 1.999702 -0.000746 0.001342
457 Si 2 2.000348 1.999796 -0.000144 0.000553
458 Si 2 2.000139 1.999812 0.000048 0.000327
459 Si 2 2.000467 1.999793 -0.000260 0.000675
460 Si 2 2.000121 1.999784 0.000094 0.000337
461 Si 2 2.000300 1.999955 -0.000255 0.000345
462 Si 2 2.000210 1.999788 0.000003 0.000422
463 Si 2 2.000282 1.999652 0.000066 0.000629
464 Si 2 2.000664 1.999822 -0.000486 0.000842
465 Si 2 2.000783 1.999351 -0.000135 0.001432
466 Si 2 2.000280 1.999515 0.000205 0.000764
467 Si 2 2.000539 1.999474 -0.000013 0.001066
468 Si 2 2.000081 1.999555 0.000364 0.000527
469 Si 2 2.001140 1.999434 -0.000574 0.001706
470 Si 2 2.001027 1.999252 -0.000279 0.001775
471 Si 2 2.000770 1.999307 -0.000077 0.001462
472 Si 2 2.000636 1.999127 0.000237 0.001508
473 Si 2 2.001607 1.998918 -0.000525 0.002688
474 Si 2 2.000792 1.999244 -0.000036 0.001548
475 Si 2 2.000850 1.999224 -0.000074 0.001626
476 Si 2 2.000271 1.999151 0.000577 0.001120
477 Si 2 2.001477 1.999166 -0.000644 0.002311
478 Si 2 2.001220 1.998635 0.000145 0.002585
479 Si 2 2.001536 1.998887 -0.000423 0.002650
480 Si 2 2.001402 1.999134 -0.000536 0.002268
481 Si 2 2.000321 1.998565 0.001114 0.001756
482 Si 2 2.000409 1.999583 0.000008 0.000827
483 Si 2 2.002902 2.000379 -0.003282 0.002523
484 Si 2 2.002259 2.000265 -0.002524 0.001994
485 Si 2 2.000582 1.999443 -0.000026 0.001139
486 Si 2 2.000251 1.999269 0.000481 0.000982
487 Si 2 2.002677 2.000283 -0.002960 0.002394
488 Si 2 2.002592 2.000650 -0.003242 0.001942
489 Si 2 2.000335 1.999693 -0.000028 0.000641
490 Si 2 2.000083 1.999817 0.000100 0.000266
491 Si 2 2.000739 1.999774 -0.000513 0.000965
492 Si 2 2.000247 1.999691 0.000062 0.000556
493 Si 2 2.000546 1.999685 -0.000230 0.000861
494 Si 2 2.000154 1.999709 0.000137 0.000445
495 Si 2 2.000422 1.999531 0.000046 0.000891
496 Si 2 2.000543 1.999517 -0.000060 0.001027
497 Si 2 2.000814 1.999289 -0.000103 0.001525
498 Si 2 2.000180 1.999470 0.000350 0.000710
499 Si 2 2.000634 1.999593 -0.000227 0.001041
500 Si 2 2.000039 1.999326 0.000636 0.000713
501 Si 2 2.001442 1.999244 -0.000686 0.002199
502 Si 2 2.001094 1.999247 -0.000340 0.001847
503 Si 2 2.000770 1.999232 -0.000003 0.001538
504 Si 2 2.001007 1.999354 -0.000361 0.001653
505 Si 2 2.001613 1.998781 -0.000394 0.002832
506 Si 2 2.000204 1.998319 0.001477 0.001886
507 Si 2 2.000571 1.998324 0.001105 0.002247
508 Si 2 1.999558 1.998043 0.002399 0.001514
509 Si 2 2.002645 1.999642 -0.002287 0.003004
510 Si 2 2.002192 1.999558 -0.001751 0.002634
511 Si 2 2.002600 1.999488 -0.002088 0.003112
512 Si 2 1.991150 1.985401 0.023449 0.005749
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.537 0.006 -0.080
2 Si 2 4.000 2.002 2.000 0.003 -0.002
3 Si 2 4.000 2.002 2.000 0.003 -0.002
4 Si 2 4.000 2.002 1.999 0.003 -0.002
5 Si 2 4.000 2.002 1.999 0.002 -0.001
6 Si 2 4.000 2.002 1.999 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.001 1.999 0.001 -0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.000
11 Si 2 4.000 2.001 2.000 0.001 -0.001
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.001 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.001
15 Si 2 4.000 2.001 1.999 0.002 0.000
16 Si 2 4.000 2.001 1.999 0.001 -0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.001 1.999 0.003 -0.000
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 0.000
21 Si 2 4.000 2.002 1.999 0.002 -0.001
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.001
25 Si 2 4.000 2.002 1.998 0.004 -0.000
26 Si 2 4.000 1.972 1.967 0.005 0.061
27 Si 2 4.000 2.001 1.998 0.003 0.000
28 Si 2 4.000 2.001 1.998 0.003 0.001
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.003
31 Si 2 4.000 2.003 1.999 0.004 -0.002
32 Si 2 4.000 2.001 1.998 0.003 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.001 1.999 0.002 -0.001
35 Si 2 4.000 2.002 1.999 0.002 -0.001
36 Si 2 4.000 2.001 1.999 0.002 -0.000
37 Si 2 4.000 2.001 1.999 0.001 0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.000
39 Si 2 4.000 2.001 1.999 0.003 -0.000
40 Si 2 4.000 2.001 1.999 0.001 -0.000
41 Si 2 4.000 2.001 1.999 0.001 0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.000
43 Si 2 4.000 2.001 2.000 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.001 -0.000
45 Si 2 4.000 2.000 1.999 0.001 0.000
46 Si 2 4.000 2.001 2.000 0.002 -0.001
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 2.000 0.001 -0.000
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.002 0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.002 1.999 0.003 -0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.000
59 Si 2 4.000 2.001 1.999 0.003 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.003 -0.000
62 Si 2 4.000 2.003 2.000 0.004 -0.003
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 -0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 1.999 0.001 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 1.999 0.002 -0.000
69 Si 2 4.000 2.001 2.000 0.001 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.002 1.999 0.003 -0.001
72 Si 2 4.000 2.001 1.999 0.001 0.000
73 Si 2 4.000 2.000 2.000 0.001 -0.000
74 Si 2 4.000 2.001 1.999 0.001 0.000
75 Si 2 4.000 2.001 1.999 0.001 0.000
76 Si 2 4.000 2.000 1.999 0.001 0.000
77 Si 2 4.000 2.000 2.000 0.001 -0.000
78 Si 2 4.000 2.001 2.000 0.001 -0.000
79 Si 2 4.000 2.001 2.000 0.001 -0.000
80 Si 2 4.000 2.001 1.999 0.001 -0.000
81 Si 2 4.000 2.001 1.999 0.001 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.000
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.001 -0.000
85 Si 2 4.000 2.001 1.999 0.002 -0.000
86 Si 2 4.000 2.002 1.999 0.003 -0.001
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.003 -0.000
90 Si 2 4.000 2.001 1.999 0.003 -0.000
91 Si 2 4.000 2.001 1.999 0.003 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.001
93 Si 2 4.000 2.001 1.999 0.002 -0.001
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.002 1.999 0.003 -0.001
97 Si 2 4.000 2.001 1.999 0.003 -0.000
98 Si 2 4.000 2.001 1.999 0.002 0.001
99 Si 2 4.000 2.002 1.998 0.003 0.000
100 Si 2 4.000 1.973 1.966 0.007 0.061
101 Si 2 4.000 2.002 2.000 0.002 -0.001
102 Si 2 4.000 2.002 2.000 0.002 -0.002
103 Si 2 4.000 2.003 1.999 0.005 -0.002
104 Si 2 4.000 2.001 1.999 0.002 0.001
105 Si 2 4.000 2.000 1.999 0.001 0.000
106 Si 2 4.000 2.001 1.999 0.001 -0.000
107 Si 2 4.000 2.000 1.999 0.001 0.000
108 Si 2 4.000 2.000 1.999 0.001 0.000
109 Si 2 4.000 2.001 2.000 0.001 -0.000
110 Si 2 4.000 2.001 2.000 0.001 -0.001
111 Si 2 4.000 2.002 2.000 0.002 -0.002
112 Si 2 4.000 2.001 1.999 0.001 -0.000
113 Si 2 4.000 2.001 1.999 0.001 -0.000
114 Si 2 4.000 2.002 1.999 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.001
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.001 1.999 0.002 -0.001
120 Si 2 4.000 2.001 1.999 0.002 -0.000
121 Si 2 4.000 2.002 1.998 0.003 -0.000
122 Si 2 4.000 2.003 1.999 0.004 -0.002
123 Si 2 4.000 2.001 1.999 0.003 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.998 0.004 -0.000
127 Si 2 4.000 2.002 1.998 0.004 -0.000
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.998 0.004 -0.000
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.001
133 Si 2 4.000 2.001 1.998 0.003 0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.001
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.001 1.999 0.003 0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 -0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.000
146 Si 2 4.000 2.001 1.999 0.003 -0.000
147 Si 2 4.000 2.001 1.999 0.002 0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.002 1.999 0.003 -0.001
151 Si 2 4.000 2.001 1.999 0.002 -0.001
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.004 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.000
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.001
157 Si 2 4.000 2.003 1.999 0.004 -0.002
158 Si 2 4.000 2.002 1.999 0.003 -0.001
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.003 -0.000
161 Si 2 4.000 2.002 1.998 0.003 -0.000
162 Si 2 4.000 2.001 1.999 0.002 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.001
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 1.999 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.001 1.999 0.001 -0.000
177 Si 2 4.000 2.002 1.999 0.003 -0.000
178 Si 2 4.000 2.001 1.999 0.002 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.002 1.999 0.003 -0.001
183 Si 2 4.000 2.001 1.999 0.002 -0.000
184 Si 2 4.000 2.001 1.999 0.002 -0.000
185 Si 2 4.000 2.002 1.998 0.004 -0.001
186 Si 2 4.000 2.001 1.999 0.003 -0.000
187 Si 2 4.000 2.001 1.999 0.003 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.001
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.003 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.001
200 Si 2 4.000 2.001 1.999 0.001 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.000
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 2.000 0.001 -0.000
207 Si 2 4.000 2.001 2.000 0.001 -0.001
208 Si 2 4.000 2.001 1.999 0.001 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 1.999 0.002 -0.000
211 Si 2 4.000 2.001 1.999 0.002 0.000
212 Si 2 4.000 2.001 1.999 0.001 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.002 1.999 0.002 -0.001
215 Si 2 4.000 2.001 1.999 0.002 -0.001
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.002 1.999 0.003 -0.000
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.999 0.004 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.001
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.003 -0.000
225 Si 2 4.000 2.002 1.998 0.004 -0.000
226 Si 2 4.000 2.001 1.999 0.001 0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 2.000 0.003 -0.002
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 1.999 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 0.000
236 Si 2 4.000 2.000 1.999 0.001 0.001
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 1.999 0.001 -0.000
239 Si 2 4.000 2.001 2.000 0.001 -0.001
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 1.999 0.002 -0.000
243 Si 2 4.000 2.001 1.999 0.002 0.000
244 Si 2 4.000 2.001 1.999 0.002 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.001
247 Si 2 4.000 2.001 1.999 0.002 -0.001
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.998 0.004 -0.000
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 -0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.000
254 Si 2 4.000 2.002 1.999 0.003 -0.001
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.003 0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.001
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.001
261 Si 2 4.000 2.001 1.999 0.002 0.000
262 Si 2 4.000 2.001 2.000 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.000 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.001 0.000
266 Si 2 4.000 2.001 2.000 0.001 -0.000
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.001 1.999 0.001 -0.000
269 Si 2 4.000 2.001 1.999 0.001 0.000
270 Si 2 4.000 2.000 2.000 0.001 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.000 1.999 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.002 0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.001
275 Si 2 4.000 2.001 1.999 0.001 0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 1.999 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.002 0.000
281 Si 2 4.000 2.002 1.999 0.003 -0.000
282 Si 2 4.000 2.002 1.999 0.003 -0.001
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.001
285 Si 2 4.000 2.002 1.999 0.003 -0.000
286 Si 2 4.000 2.002 1.999 0.003 -0.001
287 Si 2 4.000 2.002 1.999 0.003 -0.000
288 Si 2 4.000 2.002 1.999 0.003 -0.001
289 Si 2 4.000 2.001 1.999 0.002 -0.000
290 Si 2 4.000 2.001 1.999 0.001 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.001
293 Si 2 4.000 2.001 1.999 0.001 0.000
294 Si 2 4.000 2.001 2.000 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.001 1.999 0.001 0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 1.999 0.001 0.000
300 Si 2 4.000 2.001 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.001 0.000
302 Si 2 4.000 2.000 2.000 0.001 -0.000
303 Si 2 4.000 2.000 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 -0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.000 1.999 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.001 1.999 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.002 1.999 0.003 -0.000
314 Si 2 4.000 2.002 1.999 0.003 -0.001
315 Si 2 4.000 2.001 1.999 0.002 0.000
316 Si 2 4.000 2.001 1.999 0.002 -0.001
317 Si 2 4.000 2.002 1.999 0.003 -0.000
318 Si 2 4.000 2.002 1.999 0.003 -0.000
319 Si 2 4.000 2.001 1.999 0.003 -0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.001
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.000 2.000 0.001 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 2.000 0.001 -0.000
329 Si 2 4.000 2.000 1.999 0.001 0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.001 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.001 -0.000
334 Si 2 4.000 2.000 2.000 0.000 -0.000
335 Si 2 4.000 2.000 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 -0.000
337 Si 2 4.000 2.001 1.999 0.002 -0.000
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.000 1.999 0.001 0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.003 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.001 1.999 0.002 0.000
348 Si 2 4.000 2.001 1.999 0.002 -0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.001 1.999 0.002 0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.000
355 Si 2 4.000 2.001 2.000 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.001
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 1.999 0.001 0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.001
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.000 1.999 0.001 0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 0.000
364 Si 2 4.000 2.001 2.000 0.001 -0.000
365 Si 2 4.000 2.001 2.000 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.001 0.000
367 Si 2 4.000 2.000 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.001 1.999 0.002 0.000
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.000 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.001
377 Si 2 4.000 2.001 1.999 0.003 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.000
379 Si 2 4.000 2.000 1.999 0.001 0.001
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.001
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.002 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.001 1.999 0.002 -0.000
386 Si 2 4.000 2.000 1.999 0.001 0.000
387 Si 2 4.000 1.973 1.967 0.006 0.060
388 Si 2 4.000 2.002 1.998 0.003 -0.000
389 Si 2 4.000 2.002 2.000 0.002 -0.002
390 Si 2 4.000 2.002 2.000 0.002 -0.001
391 Si 2 4.000 2.003 1.999 0.004 -0.001
392 Si 2 4.000 2.001 1.999 0.002 0.000
393 Si 2 4.000 2.000 1.999 0.001 0.000
394 Si 2 4.000 2.000 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.001 -0.000
396 Si 2 4.000 2.000 1.999 0.001 0.000
397 Si 2 4.000 2.001 2.000 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.001 -0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 2.000 0.002 -0.001
403 Si 2 4.000 2.001 1.999 0.001 -0.000
404 Si 2 4.000 2.001 1.999 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 1.999 0.002 0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.001 1.999 0.002 -0.000
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.998 0.003 0.000
416 Si 2 4.000 2.002 1.999 0.003 -0.002
417 Si 2 4.000 2.001 1.999 0.003 -0.000
418 Si 2 4.000 2.000 1.999 0.001 0.000
419 Si 2 4.000 2.001 1.999 0.002 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.001
421 Si 2 4.000 2.001 2.000 0.001 -0.000
422 Si 2 4.000 2.002 2.000 0.001 -0.002
423 Si 2 4.000 2.001 1.999 0.002 0.000
424 Si 2 4.000 2.001 2.000 0.001 -0.000
425 Si 2 4.000 2.000 2.000 0.001 -0.000
426 Si 2 4.000 2.000 2.000 0.001 0.000
427 Si 2 4.000 2.001 1.999 0.001 0.000
428 Si 2 4.000 2.000 2.000 0.001 -0.000
429 Si 2 4.000 2.000 2.000 0.001 -0.000
430 Si 2 4.000 2.001 2.000 0.001 -0.000
431 Si 2 4.000 2.000 2.000 0.001 0.000
432 Si 2 4.000 2.001 2.000 0.001 -0.000
433 Si 2 4.000 2.001 1.999 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.001 -0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.001
439 Si 2 4.000 2.001 1.999 0.001 0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.003 -0.000
442 Si 2 4.000 2.002 1.999 0.002 -0.001
443 Si 2 4.000 2.002 1.999 0.002 -0.001
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.000
447 Si 2 4.000 2.001 1.999 0.003 0.000
448 Si 2 4.000 2.001 1.999 0.002 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.000 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 2.000 0.002 -0.001
453 Si 2 4.000 2.000 2.000 0.001 -0.000
454 Si 2 4.000 2.001 1.999 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.001 2.000 0.001 -0.001
457 Si 2 4.000 2.000 2.000 0.001 -0.000
458 Si 2 4.000 2.000 2.000 0.000 0.000
459 Si 2 4.000 2.000 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.000 -0.000
461 Si 2 4.000 2.000 2.000 0.000 -0.000
462 Si 2 4.000 2.000 2.000 0.001 -0.000
463 Si 2 4.000 2.000 2.000 0.001 0.000
464 Si 2 4.000 2.001 2.000 0.001 -0.000
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.000 1.999 0.001 0.000
467 Si 2 4.000 2.001 1.999 0.001 0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 2.000 0.001 -0.001
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 1.999 0.001 0.000
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.001 1.999 0.002 -0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.000 2.000 0.001 -0.000
483 Si 2 4.000 2.002 2.000 0.002 -0.002
484 Si 2 4.000 2.002 2.000 0.002 -0.002
485 Si 2 4.000 2.000 1.999 0.001 0.000
486 Si 2 4.000 2.000 1.999 0.001 0.001
487 Si 2 4.000 2.002 2.000 0.002 -0.001
488 Si 2 4.000 2.002 2.000 0.002 -0.002
489 Si 2 4.000 2.000 2.000 0.001 0.000
490 Si 2 4.000 2.000 2.000 0.000 -0.000
491 Si 2 4.000 2.001 2.000 0.001 -0.001
492 Si 2 4.000 2.001 2.000 0.001 -0.001
493 Si 2 4.000 2.000 2.000 0.001 -0.000
494 Si 2 4.000 2.000 2.000 0.000 0.000
495 Si 2 4.000 2.000 1.999 0.001 0.001
496 Si 2 4.000 2.001 2.000 0.001 -0.000
497 Si 2 4.000 2.001 1.999 0.001 -0.000
498 Si 2 4.000 2.000 1.999 0.001 0.000
499 Si 2 4.000 2.001 1.999 0.001 -0.000
500 Si 2 4.000 2.001 1.999 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.001
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.001
507 Si 2 4.000 2.001 1.999 0.003 0.000
508 Si 2 4.000 2.001 1.999 0.002 0.000
509 Si 2 4.000 2.002 2.000 0.003 -0.002
510 Si 2 4.000 2.002 2.000 0.003 -0.002
511 Si 2 4.000 2.002 2.000 0.003 -0.002
512 Si 2 4.000 1.972 1.967 0.005 0.061
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -20.16351401 Y= -5.86612514 Z= 14.02011811 Total= 25.24960264
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27331272 -0.24643046 -0.23746031 -0.23744934
-0.23744611 -0.23699205 -0.23698849 -0.23511202
-0.22817706 -0.22817163 -0.22817030 -0.22750543
-0.22750163 -0.22749333 -0.22720146 -0.22719411
-0.22715198 -0.22714784 -0.22714495 -0.22349108
-0.21819566 -0.21818844 -0.21818428 -0.21798125
-0.21797719 -0.21797124 -0.21792133 -0.21484125
-0.20798595 -0.20798131 -0.20795310 -0.20776883
-0.20775063 -0.20592183 -0.19987900 -0.19986177
-0.19983542 -0.19906233 -0.19904241 -0.19894086
-0.19892231 -0.19891489 -0.19863400 -0.19862958
-0.19861481 -0.19851667 -0.19850582 -0.19849333
-0.19837424 -0.19836636 -0.19835002 -0.19823589
-0.19822233 -0.19814627 -0.19812041 -0.19810182
-0.19807437 -0.19442399 -0.19113753 -0.19111450
-0.19109812 -0.19073169 -0.19071919 -0.19070615
-0.19055100 -0.19011269 -0.19009713 -0.19008265
-0.19007853 -0.19006233 -0.19005904 -0.19005216
-0.19004132 -0.19001434 -0.19000643 -0.19000544
-0.18999335 -0.18997527 -0.18995441 -0.18995014
-0.18993468 -0.18164052 -0.17309755 -0.17306560
-0.17296665 -0.17256149 -0.17256009 -0.17252158
-0.17250232 -0.17247309 -0.17246196 -0.17237151
-0.17235818 -0.17060961 -0.16907417 -0.16901026
-0.16896844 -0.16773335 -0.16772488 -0.16772347
-0.16762999 -0.16759205 -0.16756912 -0.16754937
-0.16752121 -0.16751366 -0.16746518 -0.16746035
-0.16745038 -0.16729327 -0.16728728 -0.16725494
-0.16724909 -0.16723430 -0.16722257 -0.16716475
-0.16716207 -0.16318364 -0.16175779 -0.16171338
-0.16165392 -0.16121168 -0.16002864 -0.16001089
-0.15999446 -0.15971999 -0.15970171 -0.15717320
-0.15378819 -0.15377077 -0.15372625 -0.15288358
-0.15287093 -0.15239945 -0.15238625 -0.15236388
-0.15234688 -0.15233578 -0.15232010 -0.15228558
-0.15226828 -0.15226273 -0.15224694 -0.15223158
-0.15221574 -0.15190179 -0.15188638 -0.15188381
-0.15185881 -0.15185150 -0.15184172 -0.14956070
-0.14833823 -0.14830597 -0.14827481 -0.14782184
-0.14780534 -0.14778200 -0.14777214 -0.14775924
-0.14772487 -0.14770071 -0.14768559 -0.14762227
-0.14759984 -0.14759758 -0.14758903 -0.14757316
-0.14756298 -0.14754082 -0.14753075 -0.14751447
-0.14750607 -0.14749189 -0.14745566 -0.14394655
-0.14288958 -0.14286894 -0.14284047 -0.14235357
-0.14233467 -0.14231647 -0.14218336 -0.14217230
-0.14215269 -0.14214649 -0.14212254 -0.14193744
-0.14191112 -0.14187018 -0.14184261 -0.14182310
-0.14180039 -0.14179786 -0.14177926 -0.14171366
-0.14167329 -0.14166921 -0.14165834 -0.13523230
-0.13385936 -0.13382881 -0.13380391 -0.13341406
-0.13340178 -0.13338723 -0.13317154 -0.13315345
-0.13308007 -0.13304694 -0.13304081 -0.13294301
-0.13291905 -0.13291195 -0.13280539 -0.13279401
-0.13269195 -0.13268287 -0.13266428 -0.13265967
-0.13265149 -0.13264288 -0.13263574 -0.11368201
-0.11106119 -0.11105384 -0.11104421 -0.11063441
-0.11062529 -0.11061028 -0.11058896 -0.11057332
-0.11051133 -0.11049959 -0.11049360 -0.10115209
-0.09661274 -0.09655072 -0.09645880 -0.09578655
-0.09574783 -0.09424546 -0.09355642 -0.09352896
-0.09350333 -0.09286400 -0.09283231 -0.09271320
-0.09268606 -0.09267624 -0.09259213 -0.09257100
-0.09254450 -0.09249842 -0.09248739 -0.09243510
-0.09240950 -0.09239434 -0.09239054 -0.09222700
-0.09220089 -0.09217644 -0.09214215 -0.09212346
-0.09209318 -0.08984181 -0.08953560 -0.08952954
-0.08947817 -0.08934308 -0.08933010 -0.08931923
-0.08929774 -0.08928151 -0.08928042 -0.08927063
-0.08924706 -0.07648250 -0.07448303 -0.07447630
-0.07447117 -0.07381255 -0.07380928 -0.07380211
-0.07379505 -0.07378170 -0.07371013 -0.07369075
-0.07368290 -0.06641765 -0.06504011 -0.06499887
-0.06494380 -0.06219003 -0.06005184 -0.06002001
-0.05998192 -0.05792936 -0.05792296 -0.05790531
-0.05786751 -0.05785583 -0.05783340 -0.05768290
-0.05766990 -0.05730277 -0.05729931 -0.05725545
-0.05724913 -0.05723165 -0.05722548 -0.05721314
-0.05720086 -0.05708088 -0.05705840 -0.05704846
-0.05700466 -0.05302860 -0.05121623 -0.05118662
-0.05117361 -0.05005390 -0.05003699 -0.05002124
-0.04982981 -0.04982579 -0.04968009 -0.04966839
-0.04966069 -0.04956425 -0.04955758 -0.04954389
-0.04941638 -0.04941069 -0.04930409 -0.04929216
-0.04928136 -0.04927843 -0.04926684 -0.04926359
-0.04924235 -0.04575031 -0.04518892 -0.04516627
-0.04513459 -0.04325863 -0.04323321 -0.04322838
-0.04296372 -0.04293371 -0.04292737 -0.04292215
-0.04290754 -0.04290361 -0.04289595 -0.04285855
-0.04285842 -0.04271957 -0.04271024 -0.04266748
-0.04265154 -0.04264712 -0.04261271 -0.04260774
-0.04259685 -0.04240196 -0.04233222 -0.04230431
-0.04229967 -0.04228686 -0.04228193 -0.04226914
-0.04223580 -0.04213899 -0.04212632 -0.04211329
-0.04210662 -0.04210087 -0.04208627 -0.04207795
-0.04206808 -0.04203891 -0.04203106 -0.04202699
-0.04201672 -0.04200453 -0.04199425 -0.04197108
-0.04196402 -0.03042676 -0.02893904 -0.02892735
-0.02892216 -0.02806055 -0.02803883 -0.02750862
-0.02749167 -0.02749096 -0.02746253 -0.02745668
-0.02745330 -0.02738832 -0.02738211 -0.02738141
-0.02737327 -0.02737036 -0.02735759 -0.02713040
-0.02711297 -0.02710346 -0.02709969 -0.02709438
-0.02708177 -0.01977098 -0.01957018 -0.01956307
-0.01955324 -0.01943509 -0.01941209 -0.01114758
-0.01052652 -0.01051043 -0.01049775 -0.00971084
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-0.00405319 -0.00403293 -0.00401535 -0.00290051
-0.00288055 -0.00286439 -0.00269936 -0.00215732
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-0.00210259 -0.00208150 -0.00207775 -0.00206801
-0.00205927 -0.00203472 -0.00203072 -0.00201586
-0.00201406 -0.00200935 -0.00200588 0.02623190
0.02627299 0.02632450 0.03023697 0.03322819
0.03326022 0.03327633 0.03364313 0.03366285
0.03377313 0.03379426 0.03384538 0.03384780
0.03386354 0.03393034 0.03394423 0.03394699
0.03414000 0.03414700 0.03416137 0.03422498
0.03422941 0.03422996 0.03425592 0.03426657
0.03426971 0.03427767 0.03428306 0.03429623
0.03431259 0.03432844 0.03435251 0.03442232
0.03442720 0.03443979 0.03449717 0.03613835
0.03614521 0.03615132 0.03668507 0.03670924
0.03691294 0.03691909 0.03692465 0.03697560
0.03697779 0.03698352 0.03706732 0.03721929
0.03732538 0.03733052 0.03733559 0.03736961
0.03737289 0.03737936 0.03748974 0.03749312
0.03750976 0.03751258 0.03751434 0.04619681
0.04621921 0.04623820 0.04700736 0.04748495
0.04749476 0.04751306 0.04758845 0.04898799
0.04899722 0.04900317 0.05072895 0.05073712
0.05084238 0.05084522 0.05085386 0.05087138
0.05087742 0.05088502 0.05092067 0.05316581
0.05317486 0.05317647 0.05431381 0.05446201
0.05446449 0.05446880 0.05448668 0.05449653
0.05455479 0.05456637 0.05457963 0.05789055
0.05790419 0.05792233 0.06042425 0.06175661
0.06177430 0.06183813 0.06184751 0.06186365
0.06223886 0.06226176 0.06227248 0.06228240
0.06229755 0.06231868 0.06232299 0.06232998
0.06234503 0.06235570 0.06236129 0.06236548
0.06242096 0.06243073 0.06244709 0.06250244
0.06251619 0.06252106 0.06253989 0.06255073
0.06255284 0.06433168 0.06433452 0.06435370
0.06512477 0.06533428 0.06536388 0.06537510
0.06538187 0.06540723 0.06544884 0.06547143
0.06548332 0.06557782 0.06558827 0.06561835
0.06562868 0.06565228 0.06566931 0.06568047
0.06569117 0.06571510 0.06574185 0.06575295
0.06579891 0.06598618 0.06599132 0.06600609
0.06622601 0.06623873 0.06624799 0.06675012
0.06676651 0.06678999 0.06679313 0.06681900
0.06687447 0.06697367 0.06697842 0.06698953
0.06700875 0.06701941 0.06703749 0.06721561
0.06723061 0.06723412 0.06727000 0.06727586
0.06728713 0.06870663 0.06871167 0.06872119
0.06891768 0.06892291 0.06892700 0.06894094
0.06894561 0.06895022 0.06896122 0.06896913
0.06898272 0.06898350 0.06898797 0.06899577
0.06900243 0.06900749 0.06901245 0.06911215
0.06911377 0.06912146 0.06913184 0.06914195
0.06916720 0.08360515 0.08363489 0.08366402
0.08750810 0.08753182 0.08755950 0.08840891
0.08840944 0.08844720 0.09067105 0.09068961
0.09069822 0.09072057 0.09073001 0.09074998
0.09075344 0.09076723 0.09081931 0.09090735
0.09092155 0.09094142 0.09094416 0.09096276
0.09098124 0.09107369 0.09113829 0.09115904
0.09118218 0.09119147 0.09120242 0.09129444
0.09176715 0.09176987 0.09177773 0.09213063
0.09213286 0.09214275 0.09230114 0.09244521
0.09245258 0.09245947 0.09258172 0.09258915
0.09285442 0.09286641 0.09287435 0.09287616
0.09288221 0.09289461 0.09294502 0.09295141
0.09295656 0.09299578 0.09300919 0.09304850
0.09305396 0.09306240 0.09316897 0.09318943
0.09319135 0.09320441 0.09326878 0.09327018
0.09333679 0.09335609 0.09337121 0.09548004
0.09549659 0.09550463 0.09658315 0.09659779
0.09660463 0.09676709 0.09678130 0.09678538
0.09679206 0.09679617 0.09681197 0.09686453
0.09687728 0.09688569 0.09692266 0.09693200
0.09694103 0.09700766 0.09704433 0.09705050
0.09741912 0.09742517 0.09743342 0.09753634
0.09754651 0.09755305 0.09765833 0.09766545
0.09771991 0.09772665 0.09773490 0.09774105
0.09774198 0.09774975 0.09775661 0.10055368
0.10058262 0.10059523 0.10108917 0.10139303
0.10143434 0.10148105 0.10149262 0.10150814
0.10160025 0.10162860 0.10165650 0.10184242
0.10186223 0.10187152 0.10188680 0.10190629
0.10192368 0.10194407 0.10195074 0.10208639
0.10214463 0.10216752 0.10218421 0.10306804
0.10308449 0.10310268 0.10325362 0.10326276
0.10326549 0.10333138 0.10333810 0.10335799
0.10336336 0.10336561 0.10338467 0.10941115
0.10942750 0.10947957 0.11093592 0.11096579
0.11097598 0.11109545 0.11115969 0.11117432
0.11122237 0.11123922 0.11125406 0.11130737
0.11131961 0.11132482 0.11132840 0.11134067
0.11135510 0.11138753 0.11140143 0.11147541
0.11150040 0.11151395 0.11155186 0.11288530
0.11290608 0.11293174 0.11306643 0.11307694
0.11311030 0.11312450 0.11314697 0.11318328
0.11320082 0.11320662 0.11320970 0.11322068
0.11322351 0.11323411 0.11323929 0.11324106
0.11325182 0.11325489 0.11325782 0.11326356
0.11327268 0.11328085 0.11328664 0.12122504
0.12124537 0.12125808 0.12264120 0.12269206
0.12270490 0.12278898 0.12279505 0.12281207
0.12288875 0.12289352 0.12291117 0.12381613
0.12383506 0.12384322 0.12394581 0.12441857
0.12444640 0.12465769 0.12466272 0.12468325
0.12475754 0.12476887 0.12477578 0.12477755
0.12479018 0.12480136 0.12483744 0.12484709
0.12487853 0.12489855 0.12490688 0.12492540
0.12493140 0.12493553 0.12494404 0.13093536
0.13095008 0.13096066 0.13221717 0.13221852
0.13222897 0.13229201 0.13247784 0.13248498
0.13248938 0.13264398 0.13264897 0.13333212
0.13336001 0.13337655 0.13378421 0.13379983
0.13381313 0.13385141 0.13388185 0.13389319
0.13390792 0.13392128 0.13398400 0.13400436
0.13401106 0.13401856 0.13402299 0.13419568
0.13422008 0.13424178 0.13425279 0.13427427
0.13427896 0.13431064 0.13433916 0.13822147
0.13823873 0.13825675 0.13921237 0.13923745
0.13951666 0.13952621 0.13953792 0.13957815
0.13965375 0.13966323 0.13967866 0.13982881
0.13983733 0.13985524 0.13989688 0.13989902
0.13990006 0.13991666 0.14007662 0.14008317
0.14008906 0.14011629 0.14011970 0.14195814
0.14227272 0.14228579 0.14228953 0.14270507
0.14271090 0.14291651 0.14296917 0.14298243
0.14329583 0.14333060 0.14335943 0.14341316
0.14342611 0.14347053 0.14354240 0.14355260
0.14357676 0.14512367 0.14516379 0.14517456
0.14533577 0.14541554 0.14543668 0.14544865
0.14545689 0.14588182 0.14588728 0.14589856
0.14592935 0.14594084 0.14597508 0.14598546
0.14599398 0.14599907 0.14602059 0.14604091
0.14606896 0.14620243 0.14626265 0.14627066
0.14629544 0.14835361 0.14840110 0.14841879
0.14843869 0.14846814 0.14849674 0.14855329
0.14856983 0.16093494 0.16095631 0.16097024
0.16222836 0.16224430 0.16226023 0.16253305
0.16255187 0.16255851 0.16282130 0.16284685
0.16285014 0.16398320 0.16400947 0.16402887
0.16418190 0.16420356 0.16428250 0.16430166
0.16432172 0.16432572 0.16434630 0.16435578
0.16436524 0.16436755 0.16438466 0.16440371
0.16440927 0.18042779 0.18044816 0.18047085
0.18110168 0.18110902 0.18135082 0.18135499
0.18135558 0.18155180 0.18157762 0.18158899
0.18177689 0.19177233 0.19180840 0.19188224
0.21808489
Fermi Energy [eV] : 5.934392
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27312947 -0.24635675 -0.23738260 -0.23737296
-0.23736460 -0.23691729 -0.23691513 -0.23503790
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-0.19814937 -0.19807056 -0.19805044 -0.19803860
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-0.13379200 -0.13376121 -0.13373974 -0.13335626
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-0.13301613 -0.13298638 -0.13297519 -0.13288035
-0.13285912 -0.13284715 -0.13274998 -0.13273414
-0.13262716 -0.13262376 -0.13260203 -0.13260105
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-0.09215420 -0.09211642 -0.09208045 -0.09206226
-0.09203309 -0.08978157 -0.08948803 -0.08948125
-0.08942131 -0.08929218 -0.08928036 -0.08925943
-0.08924457 -0.08922595 -0.08921994 -0.08920921
-0.08918212 -0.07640313 -0.07441731 -0.07441375
-0.07440380 -0.07375613 -0.07375530 -0.07373439
-0.07372950 -0.07372319 -0.07364912 -0.07363026
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-0.04251790 -0.04233054 -0.04225005 -0.04224759
-0.04222344 -0.04222066 -0.04221333 -0.04220113
-0.04215677 -0.04205159 -0.04204655 -0.04204269
-0.04203352 -0.04201990 -0.04201827 -0.04199744
-0.04198897 -0.04196679 -0.04196401 -0.04194954
-0.04194107 -0.04193235 -0.04192914 -0.04190982
-0.04189641 -0.03036225 -0.02887992 -0.02887392
-0.02886151 -0.02800074 -0.02798132 -0.02745665
-0.02744138 -0.02743592 -0.02740868 -0.02740208
-0.02739798 -0.02733866 -0.02733384 -0.02732909
-0.02731827 -0.02731153 -0.02729321 -0.02707813
-0.02705553 -0.02705249 -0.02704506 -0.02704211
-0.02702775 -0.01971314 -0.01952191 -0.01951228
-0.01949695 -0.01938219 -0.01935726 -0.01108299
-0.01045980 -0.01045062 -0.01043854 -0.00965274
-0.00964804 -0.00963559 -0.00962180 -0.00960091
-0.00959927 -0.00958555 -0.00958313 -0.00407266
-0.00397573 -0.00396647 -0.00393955 -0.00283418
-0.00280211 -0.00278412 -0.00261885 -0.00207787
-0.00207297 -0.00205829 -0.00204579 -0.00203962
-0.00202621 -0.00201889 -0.00200876 -0.00200163
-0.00199416 -0.00197064 -0.00196238 -0.00195364
-0.00194933 -0.00194223 -0.00193267 0.02637095
0.02640185 0.02647600 0.03030401 0.03330182
0.03333294 0.03334510 0.03370873 0.03372565
0.03387430 0.03389709 0.03390721 0.03392085
0.03393617 0.03398392 0.03399941 0.03401093
0.03419869 0.03420816 0.03421479 0.03430851
0.03432062 0.03432380 0.03432966 0.03433224
0.03434553 0.03435803 0.03436863 0.03437511
0.03438118 0.03439242 0.03445408 0.03447988
0.03448096 0.03449740 0.03454628 0.03622334
0.03623519 0.03624175 0.03677707 0.03680645
0.03700489 0.03700963 0.03702618 0.03706357
0.03707366 0.03707822 0.03717204 0.03731320
0.03741667 0.03742463 0.03743661 0.03745898
0.03746277 0.03747487 0.03758861 0.03759438
0.03759788 0.03760064 0.03761322 0.04627432
0.04629795 0.04632012 0.04707340 0.04755330
0.04756698 0.04758383 0.04765918 0.04907539
0.04908353 0.04909597 0.05081536 0.05082301
0.05092256 0.05095135 0.05096038 0.05096755
0.05097428 0.05098340 0.05100482 0.05324733
0.05326415 0.05328103 0.05440865 0.05454520
0.05455212 0.05456090 0.05457260 0.05459224
0.05465419 0.05466502 0.05467106 0.05797181
0.05799125 0.05802508 0.06049851 0.06184028
0.06186644 0.06191595 0.06192788 0.06195998
0.06230846 0.06232498 0.06234536 0.06236506
0.06238518 0.06238852 0.06239332 0.06240190
0.06242719 0.06243247 0.06244369 0.06246381
0.06249084 0.06250634 0.06253869 0.06257702
0.06259353 0.06260298 0.06261623 0.06263153
0.06265348 0.06439629 0.06441791 0.06443056
0.06519828 0.06540923 0.06544288 0.06545033
0.06546086 0.06548918 0.06552059 0.06555245
0.06556403 0.06565061 0.06565839 0.06569129
0.06571179 0.06573894 0.06575169 0.06575703
0.06576850 0.06579049 0.06582274 0.06583962
0.06588080 0.06606509 0.06607398 0.06609558
0.06630339 0.06632735 0.06634124 0.06682730
0.06684879 0.06686600 0.06688057 0.06691117
0.06695750 0.06704969 0.06705492 0.06708073
0.06709316 0.06710683 0.06711350 0.06729409
0.06730893 0.06732650 0.06733771 0.06735760
0.06737364 0.06878209 0.06878664 0.06880292
0.06899469 0.06900982 0.06901405 0.06901880
0.06902704 0.06902782 0.06904264 0.06905307
0.06905942 0.06906196 0.06906549 0.06907822
0.06908330 0.06908986 0.06909392 0.06918820
0.06919668 0.06920114 0.06921589 0.06921825
0.06924851 0.08368481 0.08371450 0.08375480
0.08756169 0.08760904 0.08762285 0.08846878
0.08847896 0.08852623 0.09073804 0.09076169
0.09077347 0.09080014 0.09081627 0.09082918
0.09083279 0.09085432 0.09089740 0.09097656
0.09098989 0.09101154 0.09102157 0.09102884
0.09106647 0.09114487 0.09120642 0.09124059
0.09125541 0.09126484 0.09128585 0.09136113
0.09183697 0.09184740 0.09185680 0.09220041
0.09221205 0.09221983 0.09238370 0.09251938
0.09252894 0.09253442 0.09266525 0.09267571
0.09292230 0.09293470 0.09294291 0.09294726
0.09295884 0.09296181 0.09301369 0.09302413
0.09302810 0.09307303 0.09307896 0.09312725
0.09313216 0.09314048 0.09324500 0.09325072
0.09325211 0.09326623 0.09332178 0.09332475
0.09338890 0.09341605 0.09342234 0.09555087
0.09556688 0.09557809 0.09664876 0.09666050
0.09667020 0.09682838 0.09683850 0.09685026
0.09685467 0.09686317 0.09686656 0.09693422
0.09694710 0.09695385 0.09699207 0.09701012
0.09701214 0.09707562 0.09710920 0.09712963
0.09749343 0.09749393 0.09751125 0.09760470
0.09761631 0.09763517 0.09772585 0.09774693
0.09779022 0.09779781 0.09780264 0.09781200
0.09781303 0.09782162 0.09782494 0.10062105
0.10065124 0.10067429 0.10115829 0.10146349
0.10150388 0.10154587 0.10156854 0.10158220
0.10166568 0.10170001 0.10173371 0.10191248
0.10192188 0.10193690 0.10195279 0.10197049
0.10198775 0.10201369 0.10202883 0.10215842
0.10221048 0.10223281 0.10225023 0.10313373
0.10314972 0.10315946 0.10330684 0.10332560
0.10332729 0.10338378 0.10340377 0.10342125
0.10342491 0.10342933 0.10343812 0.10946727
0.10948938 0.10955840 0.11099261 0.11103531
0.11104850 0.11115277 0.11121639 0.11123599
0.11127694 0.11130911 0.11131813 0.11136634
0.11137812 0.11139018 0.11139166 0.11140353
0.11141741 0.11144862 0.11147036 0.11152570
0.11156410 0.11157011 0.11161247 0.11294831
0.11296120 0.11299250 0.11312358 0.11314363
0.11316454 0.11318717 0.11320913 0.11324153
0.11325830 0.11326854 0.11327361 0.11328221
0.11328506 0.11329841 0.11330075 0.11330565
0.11330980 0.11332062 0.11332540 0.11332890
0.11333800 0.11334319 0.11335598 0.12129020
0.12131224 0.12132624 0.12270850 0.12274967
0.12277322 0.12284277 0.12285443 0.12287637
0.12294545 0.12295144 0.12297379 0.12387798
0.12389839 0.12390663 0.12401068 0.12448145
0.12451007 0.12471391 0.12471798 0.12474959
0.12481804 0.12482684 0.12483386 0.12484029
0.12485606 0.12485724 0.12489838 0.12490870
0.12494393 0.12496430 0.12497107 0.12498975
0.12499228 0.12500024 0.12501342 0.13100282
0.13101000 0.13102488 0.13228620 0.13228912
0.13229909 0.13236042 0.13254483 0.13255098
0.13255450 0.13270752 0.13271850 0.13339187
0.13341704 0.13343948 0.13383917 0.13385263
0.13387218 0.13390773 0.13394403 0.13395082
0.13395909 0.13398122 0.13403651 0.13405537
0.13406491 0.13407705 0.13408273 0.13424781
0.13427308 0.13429645 0.13430392 0.13432744
0.13433440 0.13436435 0.13439579 0.13827398
0.13829605 0.13831604 0.13926647 0.13929301
0.13957586 0.13958255 0.13959750 0.13962922
0.13970165 0.13971965 0.13973618 0.13988357
0.13988968 0.13991263 0.13994966 0.13995365
0.13995893 0.13997721 0.14012646 0.14013621
0.14014073 0.14017224 0.14017578 0.14200327
0.14232415 0.14232951 0.14233128 0.14274549
0.14275559 0.14296646 0.14301004 0.14303525
0.14334710 0.14338067 0.14340756 0.14346246
0.14347997 0.14351351 0.14358944 0.14360575
0.14363345 0.14516851 0.14520605 0.14522921
0.14538617 0.14546612 0.14547855 0.14550333
0.14551458 0.14592177 0.14592874 0.14594198
0.14597447 0.14598238 0.14601282 0.14602761
0.14603666 0.14605663 0.14607457 0.14610599
0.14612993 0.14624271 0.14630805 0.14631795
0.14634697 0.14839200 0.14844111 0.14846315
0.14847961 0.14851619 0.14853035 0.14859834
0.14864265 0.16099142 0.16100103 0.16102520
0.16228257 0.16229638 0.16231304 0.16258226
0.16260278 0.16260885 0.16287425 0.16288762
0.16290384 0.16403439 0.16404805 0.16407579
0.16423642 0.16424007 0.16432652 0.16435656
0.16435909 0.16437311 0.16438570 0.16440568
0.16441071 0.16441693 0.16442516 0.16444191
0.16446395 0.18046944 0.18048262 0.18051149
0.18114830 0.18118024 0.18138139 0.18139270
0.18142716 0.18159014 0.18161063 0.18163935
0.18183159 0.19183464 0.19186001 0.19207913
Fermi Energy [eV] : 5.226739
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21559021 0.21612984 0.21615899 0.21621218
0.21639072 0.21765683 0.21977336 0.22019004
0.22023231 0.22026935 0.22031256 0.23327265
0.23496699 0.23498260 0.23500143 0.23546828
0.23548055 0.23658494 0.23770530 0.23771562
0.23773225 0.23794526 0.23798961 0.23814596
0.23818336 0.23820088 0.23829933 0.23833102
0.23834321 0.24429825 0.24832714 0.24839300
0.24841315 0.24943522 0.24948390 0.24949217
0.24958075 0.24960787 0.24976055 0.25000844
0.25004609 0.25007544 0.25010071 0.25011358
0.25012302 0.25014666 0.25017115 0.25018896
0.25020670 0.25021199 0.25023389 0.25024764
0.25026294 0.25027242 0.25029563 0.25030684
0.25032969 0.25257984 0.25273583 0.25275273
0.25276300 0.25279010 0.25280749 0.25997005
0.26272805 0.26273499 0.26278346 0.26483446
0.26489460 0.26538392 0.26541016 0.26542480
0.26586836 0.26589679 0.26591538 0.26597107
0.26600934 0.26602172 0.26604470 0.26605057
0.26606734 0.26629519 0.26635973 0.26636948
0.26639308 0.26639876 0.26640334 0.26642376
0.26692149 0.26692436 0.26693062 0.26714873
0.26740911 0.26748011 0.26748425 0.26751593
0.26755079 0.26763459 0.26766527 0.26770706
0.26773432 0.26777186 0.26778089 0.26778828
0.26780403 0.26780591 0.26782482 0.26785310
0.26787269 0.26792673 0.26794003 0.26796086
0.26799558 0.26800792 0.26803860 0.26807351
0.26807984 0.26808206 0.26809090 0.26812095
0.26813524 0.26815693 0.26817075 0.26817692
0.26820602 0.27334575 0.27522172 0.27524678
0.27527669 0.27651791 0.27652580 0.27655214
0.27655934 0.27672095 0.27672661 0.27685837
0.27687231 0.27688623 0.27692236 0.27693569
0.27694521 0.27695458 0.27699292 0.27701985
0.27705447 0.27707068 0.27707750 0.27708846
0.27712118 0.27862974 0.27917119 0.27918945
0.27921459 0.27992457 0.27994875 0.27997448
0.28011663 0.28013344 0.28014200 0.28015283
0.28016231 0.28018652 0.28021348 0.28023466
0.28035109 0.28038741 0.28040564 0.28041990
0.28043605 0.28044483 0.28046902 0.28049932
0.28052622 0.28285529 0.28286954 0.28288144
0.28336920 0.28371476 0.28372406 0.28400722
0.28402182 0.28403526 0.28413577 0.28414362
0.28414854 0.28415773 0.28419099 0.28420476
0.28420657 0.28421523 0.28422885 0.28423679
0.28424690 0.28425713 0.28426525 0.28426906
0.28427399 0.28428840 0.28430115 0.28432465
0.28434379 0.28438552 0.28441362 0.28451869
0.28452169 0.28452765 0.28453474 0.28455239
0.28456592 0.28771480 0.28774846 0.28777751
0.29332248 0.29412464 0.29418665 0.29419986
0.29465522 0.29467581 0.29511372 0.29515256
0.29517990 0.29529110 0.29530161 0.29530831
0.29532405 0.29532945 0.29535003 0.29542698
0.29544082 0.29545636 0.29570221 0.29571264
0.29572731 0.29573326 0.29574245 0.29577393
0.29899498 0.29912085 0.29914110 0.29915458
0.30010735 0.30012446 0.30017926 0.30019290
0.30021483 0.30040085 0.30040744 0.30041781
0.30044305 0.30044728 0.30045650 0.30061184
0.30061885 0.30062899 0.30065189 0.30072029
0.30072922 0.30075586 0.30076640 0.30077347
0.30344513 0.30363890 0.30365788 0.30367469
0.30525819 0.30526942 0.30528228 0.30551270
0.30552588 0.30554018 0.30562017 0.30562781
0.30644682 0.30658403 0.30660024 0.30661190
0.30704827 0.30705357 0.30706515 0.30716631
0.30716721 0.30726471 0.30727511 0.30728320
0.30728654 0.30729558 0.30729888 0.30736628
0.30737091 0.30738608 0.30740003 0.30740839
0.30745963 0.30747401 0.30749064 0.30752790
0.30818965 0.30819097 0.30819977 0.30866842
0.30868170 0.30891278 0.30891806 0.30893194
0.30917875 0.30919898 0.30920341 0.30935459
0.31055550 0.31057996 0.31058855 0.31092493
0.31094030 0.31100240 0.31113561 0.31116626
0.31117763 0.31118281 0.31118556 0.31120758
0.31123082 0.31124784 0.31125709 0.31134186
0.31135698 0.31139602 0.31140786 0.31142594
0.31147614 0.31148934 0.31150379 0.31152784
0.31634270 0.31636504 0.31638532 0.31672029
0.31702104 0.31703153 0.31703981 0.31722994
0.31755736 0.31757467 0.31758960 0.31761308
0.31763172 0.31765120 0.31766525 0.31767118
0.31770446 0.31770997 0.31787718 0.31788733
0.31792371 0.31795499 0.31798197 0.31804064
0.31807764 0.31809302 0.31885580 0.32218244
0.32219410 0.32222268 0.32332906 0.32333994
0.32334773 0.32335465 0.32336290 0.32336722
0.32339176 0.32340294 0.32345673 0.32347364
0.32349850 0.32353478 0.32355732 0.32610972
0.32670557 0.32671149 0.32673302 0.32788351
0.32788956 0.32790238 0.32797198 0.32798448
0.32799111 0.32800152 0.32801037 0.32801985
0.32803317 0.32803609 0.32822257 0.32822647
0.32823531 0.32823879 0.32824112 0.32824294
0.32825456 0.32825643 0.32825740 0.32919713
0.32920801 0.32921672 0.32941186 0.32943356
0.32950223 0.32950685 0.32951326 0.32955985
0.32957580 0.32958056 0.32958867 0.32963113
0.32966411 0.32966946 0.32967599 0.32969735
0.32971404 0.32972468 0.32973422 0.32973995
0.32974135 0.32976572 0.32976813 0.32980959
0.32981612 0.32983084 0.33007332 0.33008747
0.33009673 0.33032897 0.33033971 0.33034689
0.33047094 0.33048725 0.33050050 0.33693773
0.33696685 0.33699319 0.33765852 0.33777223
0.33779097 0.33789855 0.33795148 0.33797773
0.33819641 0.33820992 0.33822692 0.33825650
0.33827112 0.33827971 0.33829481 0.33831194
0.33832114 0.33837046 0.33839153 0.33839565
0.33858285 0.33862260 0.33863889 0.33871666
0.33943590 0.33944827 0.33945610 0.33976236
0.33976662 0.33977513 0.33993839 0.33994131
0.33994873 0.33995410 0.33996204 0.33997039
0.33998143 0.33998489 0.34010112 0.34010862
0.34013933 0.34014498 0.34014944 0.34024178
0.34024534 0.34025296 0.34027871 0.35088520
0.35090237 0.35092980 0.35120913 0.35150050
0.35151411 0.35152064 0.35154452 0.35155974
0.35163726 0.35166058 0.35166850 0.35426940
0.35427497 0.35429730 0.35467231 0.35470953
0.35473640 0.35479730 0.35480452 0.35482218
0.35482730 0.35486991 0.35487385 0.35612715
0.35682136 0.35683101 0.35685920 0.35744893
0.35746230 0.35762039 0.35763683 0.35765287
0.35778953 0.35779906 0.35780988 0.35782733
0.35784737 0.35786054 0.35802949 0.35803893
0.35805686 0.35813418 0.35814143 0.35822441
0.35823626 0.35826368 0.35828338 0.35857669
0.35945408 0.35948674 0.35949626 0.36016908
0.36019952 0.36020729 0.36023953 0.36027914
0.36033253 0.36035531 0.36037094 0.36044973
0.36046929 0.36047712 0.36050549 0.36052404
0.36053048 0.36054400 0.36054853 0.36068746
0.36068840 0.36074629 0.36076004 0.36077771
0.36079194 0.36079475 0.36080900 0.36081317
0.36081866 0.36306351 0.36308825 0.36308950
0.36330149 0.36360170 0.36360688 0.36362888
0.36363048 0.36363947 0.36372752 0.36372989
0.36373226 0.36387053 0.36387267 0.36387697
0.36388454 0.36390500 0.36391368 0.36391511
0.36393706 0.36395408 0.36400344 0.36401738
0.36401955 0.36538564 0.36547147 0.36551817
0.36553504 0.36566088 0.36567285 0.36568280
0.36568990 0.36569376 0.36572719 0.36573693
0.36575501 0.36579407 0.36581733 0.36584512
0.36588131 0.36589030 0.36589263 0.36592006
0.36593652 0.36594321 0.36595783 0.36596308
0.36598182 0.37132442 0.37133225 0.37135414
0.37174009 0.37176636 0.37180376 0.37181969
0.37182325 0.37187017 0.37187982 0.37189843
0.37194924 0.38242387 0.38290281 0.38294334
0.38295102 0.38380839 0.38381718 0.38382889
0.38384890 0.38385932 0.38395038 0.38396005
0.38399536 0.38474901 0.38475986 0.38477241
0.38509569 0.38513969 0.38515409 0.38516510
0.38523988 0.38525328 0.38528669 0.38530345
0.38530778 0.39315286 0.39345188 0.39346419
0.39347017 0.39492587 0.39493551 0.39495123
0.39497690 0.39497963 0.39498334 0.39498814
0.39499757 0.39505668 0.39506664 0.39506751
0.39507210 0.39507834 0.39508724 0.39509105
0.39509856 0.39520604 0.39521177 0.39522000
0.39523368 0.39649795 0.39651778 0.39653389
0.39726180 0.39726964 0.39727729 0.39775285
0.39776382 0.39777790 0.39783536 0.39785903
0.39786146 0.39787513 0.39787959 0.39788552
0.39798819 0.39799665 0.39800037 0.39802257
0.39802682 0.39807397 0.39807801 0.39808794
0.39819520 0.40302597 0.40433187 0.40434009
0.40434038 0.40631164 0.40632371 0.40633371
0.40680517 0.40681798 0.40682947 0.40704871
0.40705734 0.40707109 0.40707979 0.40708930
0.40709636 0.40710994 0.40729733 0.40730464
0.40736449 0.40737391 0.40739106 0.40740578
0.40740816 0.40741943 0.40742624 0.40744046
0.40746711 0.40747263 0.40747604 0.40757631
0.40758138 0.40758734 0.40759572 0.40760759
0.40761930 0.40764169 0.40778062 0.40779616
0.40780892 0.40814756 0.40815328 0.40817303
0.40818139 0.40818459 0.40824787 0.40825283
0.40826412 0.40941522 0.40943076 0.40945726
0.40955953 0.40957882 0.40966596 0.40967365
0.40968803 0.40969254 0.40970312 0.40970969
0.40971665 0.40971875 0.40974661 0.40975063
0.40977212 0.40979407 0.40980882 0.40982368
0.40982905 0.40985447 0.40989158 0.40989665
0.40992162 0.41078706 0.41086282 0.41089871
0.41091868 0.41092443 0.41093300 0.41096220
0.41096470 0.41096924 0.41101594 0.41103975
0.41107616 0.41108584 0.41109585 0.41110773
0.41111184 0.41114217 0.41115672 0.41116597
0.41117539 0.41120560 0.41123091 0.41124541
0.41126161 0.41468545 0.41469212 0.41473479
0.41534568 0.41536641 0.41538425 0.41539219
0.41541344 0.41545862 0.41546827 0.41548099
0.41550182 0.41551809 0.41552988 0.41555534
0.41559376 0.41561809 0.41562812 0.41568206
0.41569235 0.41570694 0.41571527 0.41572534
0.41575396 0.41756135 0.41758893 0.41760827
0.41773398 0.41774853 0.41777256 0.41777379
0.41779175 0.41782726 0.41784988 0.41785253
0.41786004 0.41786298 0.41789007 0.41789321
0.41790128 0.41790611 0.41791866 0.41793668
0.41795455 0.41796208 0.41799075 0.41799856
0.41803091 0.43328372 0.43381631 0.43385796
0.43387542 0.43429961 0.43431349 0.43432233
0.43434291 0.43434912 0.43437645 0.43438856
0.43441186 0.45052545 0.45053334 0.45106328
0.45109107 0.45110296 0.45173202 0.45173994
0.45175686 0.45187260 0.45187996 0.45188679
0.45198485 0.45382452 0.45385569 0.45387640
0.45394407 0.45396758 0.45400433 0.45404642
0.45405099 0.45408154 0.45411893 0.45412524
0.45420220 0.45480526 0.45579167 0.45579620
0.45586423 0.45586854 0.45587284 0.45631651
0.45637085 0.45637814 0.45638814 0.45679442
0.45679960 0.45681151 0.45704228 0.46514556
0.46515397 0.46517394 0.46624514 0.46694770
0.46696554 0.46697477 0.46697732 0.46698763
0.46699668 0.46704348 0.46706171 0.46766482
0.46767545 0.46768324 0.46768801 0.46769745
0.46774505 0.46774985 0.46776744 0.46778881
0.46779464 0.46780117 0.46783367 0.47131142
0.47133153 0.47136595 0.47162745 0.47184197
0.47185708 0.47188216 0.47192801 0.47194607
0.47204828 0.47207574 0.47209613 0.47224910
0.47226874 0.47228025 0.47229644 0.47231253
0.47233942 0.47234110 0.47235655 0.47237903
0.47242786 0.47245435 0.47247389 0.47484249
0.47484749 0.47487388 0.47588776 0.47589508
0.47590245 0.47592250 0.47594015 0.47603056
0.47604829 0.47605248 0.47610323 0.48256060
0.48259689 0.48260005 0.48387103 0.48519352
0.48520240 0.48521824 0.48536578 0.48538388
0.48539908 0.48544557 0.48545979 0.48565648
0.48567072 0.48567686 0.48570521 0.48571727
0.48576936 0.48577959 0.48579867 0.48584000
0.48585602 0.48587586 0.48592795 0.48650495
0.48650907 0.48685186 0.48686827 0.48688098
0.48696899 0.48697191 0.48698120 0.48698385
0.48698544 0.48701578 0.48716351 0.48716766
0.48717707 0.48719701 0.48720743 0.48754582
0.48755613 0.48756113 0.48852109 0.48852657
0.48855122 0.48871690 0.48875220 0.48876143
0.48879720 0.48882253 0.48905079 0.48930255
0.48945943 0.48948377 0.48949916 0.48953969
0.48954748 0.48955706 0.48956279 0.48956973
0.48958069 0.48958964 0.48959691 0.49135480
0.49136095 0.49137909 0.49232173 0.49233281
0.49234715 0.49237606 0.49238321 0.49240469
0.49266494 0.49289026 0.49289863 0.49293247
0.49310193 0.49311408 0.49319974 0.49320127
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3.37336165 3.37339593 3.37444776 3.37448196
3.37451671 3.37457476 3.37576761 3.37582066
3.37583072 3.37588140 3.37590524 3.37594989
3.37596950 3.37597834 3.37600275 3.37601432
3.37602787 3.37603242 3.38077742 3.38264909
3.38271504 3.38279354 3.38736352 3.38738956
3.38742869 3.38753038 3.39134446 3.39138178
3.39143048 3.39145803 3.39219189 3.39224774
3.39244700 3.39245474 3.39247665 3.39248736
3.39250531 3.39252334 3.39278168 3.39279582
3.39280111 3.39280366 3.39282186 3.39283290
3.39285767 3.39288122 3.39369556 3.39408760
3.39411220 3.39412216 3.39451742 3.39453872
3.39466091 3.39471994 3.39474927 3.39476427
3.39501477 3.39502327 3.39504256 3.39513295
3.39515089 3.39516095 3.39531929 3.39534363
3.39539006 3.39540669 3.39544790 3.39551188
3.39552195 3.39552738 3.39562572 3.39563598
3.39564016 3.39571479 3.39575778 3.39576917
3.39577630 3.39585625 3.39587620 3.39588812
3.39589311 3.39589739 3.39590827 3.39592116
3.39593662 3.39595231 3.39595999 3.39598850
3.39598918 3.39601467 3.39602001 3.39603940
3.39610245 3.39613655 3.39615011 3.39616010
3.39616632 3.39619356 3.39625241 3.39625999
3.39889971 3.39897549 3.39900626 3.39902601
3.39969888 3.39970606 3.39973222 3.39974616
3.39975370 3.39976391 3.39980940 3.39981959
3.40107072 3.40161337 3.40166156 3.40168031
3.40468316 3.40681482 3.40684706 3.40685241
3.40691073 3.40708268 3.40710538 3.40713395
3.40758927 3.40759480 3.40771422 3.40772473
3.40774214 3.40783519 3.40786809 3.40800076
3.40804076 3.40829358 3.40830437 3.40831456
3.40831562 3.40832643 3.40834750 3.40836273
3.40845770 3.40846493 3.40849351 3.40857353
3.40861551 3.40862308 3.40870037 3.40961718
3.40964426 3.40968201 3.40972500 3.40976006
3.40986273 3.40987538 3.40990349 3.41006261
3.41015693 3.41017074 3.41018521 3.41048144
3.41049204 3.41051512 3.41056741 3.41058427
3.41059521 3.41076498 3.41077927 3.41079259
3.41079992 3.41081138 3.41087971 3.41090694
3.41091369 3.41093588 3.41105405 3.41106495
3.41109392 3.41109763 3.41111153 3.41112052
3.41112412 3.41112768 3.41115375 3.41126983
3.41129108 3.41130168 3.41131012 3.41131345
3.41131583 3.41132682 3.41133917 3.41134117
3.41136721 3.41139355 3.41140029 3.41140701
3.41140868 3.41141789 3.41142595 3.41143391
3.41145163 3.41145959 3.41165371 3.41168661
3.41171776 3.41175827 3.41182094 3.41183179
3.41184618 3.41187661 3.41188943 3.41190656
3.41191583 3.41192514 3.41198277 3.41205884
3.41208221 3.41212396 3.41213283 3.41215628
3.41249179 3.41249838 3.41250604 3.41251102
3.41251300 3.41252144 3.41253140 3.41253322
3.41254610 3.41255754 3.41256474 3.41257493
3.41269881 3.41270943 3.41271582 3.41271902
3.41272360 3.41273217 3.41302788 3.41328125
3.41333318 3.41334737 3.41348848 3.41352954
3.41353549 3.41353765 3.41356396 3.41357667
3.41426164 3.41427420 3.41428439 3.41433067
3.41450508 3.41456025 3.41456532 3.41469367
3.41472447 3.41502436 3.41503280 3.41505046
3.41507796 3.41509881 3.41511268 3.41512616
3.41518441 3.41520786 3.41521890 3.41525958
3.41526637 3.41528744 3.41530112 3.41530849
3.41565853 3.41570015 3.41576138 3.41578690
3.41579569 3.41582188 3.41583570 3.41586781
3.41620510 3.41621018 3.41622267 3.41625077
3.41626990 3.41628516 3.41632294 3.41634783
3.41637423 3.41643622 3.41645972 3.41647376
3.41649251 3.41657087 3.41659143 3.41659982
3.41661172 3.41661479 3.41669893 3.41670780
3.41673381 3.41674290 3.41675364 3.41677403
3.41677989 3.41681480 3.41682224 3.41685566
3.41686898 3.41689736 3.41717556 3.41724835
3.41725742 3.41725924 3.41743681 3.41745110
3.41746396 3.41748817 3.41751288 3.41783117
3.41784251 3.41786551 3.41837373 3.41839116
3.41839252 3.41848489 3.41851120 3.41854399
3.41855902 3.41857727 3.41858350 3.41859365
3.41860105 3.41861522 3.41862277 3.41862681
3.41864493 3.41866225 3.41867115 3.41880412
3.41881130 3.41881891 3.41883105 3.41884037
3.41884542 3.41885488 3.41886620 3.41887831
3.41890881 3.41896680 3.41898113 3.41902198
3.41907128 3.41910188 3.41911507 3.41918103
3.41918538 3.41919243 3.41926371 3.41927010
3.41927377 3.41931373 3.41938534 3.41940833
3.41941982 3.41943160 3.41943664 3.41944229
3.41945449 3.41946283 3.41952458 3.41953043
3.41955713 3.41956111 3.41956295 3.41964125
3.41973664 3.41976624 3.41977125 3.41986469
3.41987932 3.41988955 3.41990772 3.41993047
3.41993565 3.41995681 3.41997247 3.41998059
3.41999512 3.42003270 3.42005772 3.42006889
3.42007481 3.42009701 3.42025488 3.42025673
3.42026714 3.42027602 3.42029050 3.42030337
3.42043502 3.42044076 3.42044654 3.42046019
3.42046470 3.42047011 3.42048378 3.42049233
3.42050418 3.42050829 3.42052033 3.42053167
3.42066154 3.42069366 3.42069737 3.42070861
3.42072566 3.42073328 3.42120116 3.42126063
3.42128203 3.42128656 3.42130876 3.42131361
3.42136562 3.42136952 3.42138954 3.42140002
3.42140565 3.42142565 3.42167653 3.42168441
3.42168681 3.42169718 3.42170559 3.42177479
3.42179701 3.42180234 3.42189259 3.42190032
3.42191369 3.42191770 3.42194627 3.42198295
3.42200240 3.42200633 3.42202797 3.42203789
3.42227215 3.42228846 3.42229787 3.42230423
3.42230672 3.42232007 3.42233046 3.42233789
3.42234020 3.42235474 3.42236059 3.42236576
3.42237474 3.42237659 3.42238509 3.42239069
3.42239734 3.42240029 3.42240449 3.42240819
3.42241491 3.42242051 3.42242629 3.42243481
3.42243861 3.42244377 3.42245231 3.42245514
3.42246716 3.42248245 3.42250632 3.42250637
3.42251143 3.42251473 3.42253062 3.42253850
3.42278843 3.42280229 3.42280946 3.42281389
3.42282753 3.42283059 3.42283546 3.42283752
3.42284449 3.42285264 3.42285650 3.42286122
3.42345396 3.42347266 3.42347515 3.42347920
3.42348750 3.42349122 3.47555632
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21510938 0.21623369 0.21627877 0.21629585
0.21646760 0.21649846 0.21986484 0.22019904
0.22034191 0.22036529 0.22038909 0.22040704
0.23345037 0.23511147 0.23511835 0.23513188
0.23560480 0.23561626 0.23675555 0.23784587
0.23785492 0.23787267 0.23809768 0.23812214
0.23830878 0.23832756 0.23834879 0.23843558
0.23844807 0.23848108 0.24445000 0.24849778
0.24851014 0.24851313 0.24958196 0.24958995
0.24961085 0.24974381 0.24975320 0.24987997
0.25017905 0.25018363 0.25020223 0.25021523
0.25025678 0.25027095 0.25029886 0.25030237
0.25030599 0.25031514 0.25034945 0.25035452
0.25037596 0.25039004 0.25039771 0.25041505
0.25042767 0.25046184 0.25272390 0.25287923
0.25289087 0.25289792 0.25292278 0.25293072
0.26011007 0.26286403 0.26289279 0.26293232
0.26497944 0.26502922 0.26553232 0.26553557
0.26556469 0.26600190 0.26601178 0.26604461
0.26611366 0.26612417 0.26613573 0.26615661
0.26617861 0.26618590 0.26642622 0.26648144
0.26649529 0.26650761 0.26651018 0.26651896
0.26653972 0.26702465 0.26704793 0.26706087
0.26726648 0.26758911 0.26759835 0.26759936
0.26761801 0.26764630 0.26774123 0.26780891
0.26781845 0.26783399 0.26789159 0.26789481
0.26790137 0.26791401 0.26792245 0.26792734
0.26797166 0.26797667 0.26805886 0.26807313
0.26808399 0.26811181 0.26811797 0.26812940
0.26817678 0.26819012 0.26819387 0.26821845
0.26824410 0.26825083 0.26827082 0.26827775
0.26828162 0.26830883 0.27346102 0.27535143
0.27535846 0.27539019 0.27662664 0.27664873
0.27666961 0.27667696 0.27682850 0.27684807
0.27697056 0.27697593 0.27698538 0.27704723
0.27705340 0.27706732 0.27707441 0.27709949
0.27712137 0.27716148 0.27716292 0.27717364
0.27720498 0.27721009 0.27874216 0.27927050
0.27929303 0.27933324 0.28005007 0.28006072
0.28009376 0.28022468 0.28023321 0.28024530
0.28026021 0.28027778 0.28028089 0.28032026
0.28034847 0.28047161 0.28049470 0.28051055
0.28051388 0.28054131 0.28054544 0.28056037
0.28060481 0.28062197 0.28297036 0.28298045
0.28299438 0.28348275 0.28382514 0.28383498
0.28411304 0.28412806 0.28414954 0.28424163
0.28424714 0.28425364 0.28426053 0.28429308
0.28431809 0.28432482 0.28432619 0.28434338
0.28434759 0.28435728 0.28437338 0.28437572
0.28438317 0.28439151 0.28441061 0.28441437
0.28443271 0.28445011 0.28450643 0.28451076
0.28460840 0.28461775 0.28463647 0.28465058
0.28467173 0.28467571 0.28782375 0.28784161
0.28786723 0.29345900 0.29427510 0.29430355
0.29431748 0.29479210 0.29479977 0.29526595
0.29528517 0.29528819 0.29542187 0.29542529
0.29543200 0.29543570 0.29544249 0.29545501
0.29555709 0.29556541 0.29557177 0.29582890
0.29584088 0.29584393 0.29584763 0.29585247
0.29587295 0.29912065 0.29925464 0.29926425
0.29928979 0.30022713 0.30024758 0.30029730
0.30031750 0.30033853 0.30052054 0.30053347
0.30053909 0.30054554 0.30055662 0.30057697
0.30072246 0.30072998 0.30074374 0.30075752
0.30083727 0.30084562 0.30086055 0.30087730
0.30090173 0.30353939 0.30375764 0.30376285
0.30378401 0.30534341 0.30535935 0.30537661
0.30560394 0.30561741 0.30563673 0.30570595
0.30572186 0.30654228 0.30668670 0.30669690
0.30670710 0.30714631 0.30715000 0.30716920
0.30725702 0.30726489 0.30736669 0.30736745
0.30737359 0.30739071 0.30739534 0.30739936
0.30746652 0.30747695 0.30748551 0.30750225
0.30751648 0.30755587 0.30757417 0.30758541
0.30763586 0.30828821 0.30829230 0.30829891
0.30877038 0.30877293 0.30900859 0.30902011
0.30902478 0.30927880 0.30928384 0.30929817
0.30944549 0.31068250 0.31069013 0.31070363
0.31104817 0.31106802 0.31112761 0.31126938
0.31128166 0.31129597 0.31130490 0.31131081
0.31132846 0.31134799 0.31135984 0.31136988
0.31146089 0.31147542 0.31149550 0.31151741
0.31153802 0.31158882 0.31160628 0.31161945
0.31163181 0.31644757 0.31646391 0.31648353
0.31681949 0.31711912 0.31712567 0.31713960
0.31734039 0.31767219 0.31769169 0.31771529
0.31771706 0.31772552 0.31774551 0.31775769
0.31775929 0.31779664 0.31780488 0.31797037
0.31800764 0.31802743 0.31805070 0.31811989
0.31815069 0.31817048 0.31818115 0.31893316
0.32227615 0.32229388 0.32231309 0.32342972
0.32343157 0.32344481 0.32345029 0.32345223
0.32346387 0.32347854 0.32348750 0.32354928
0.32356203 0.32359489 0.32361537 0.32364774
0.32621047 0.32679836 0.32680604 0.32683451
0.32798325 0.32798818 0.32799752 0.32806725
0.32807144 0.32807976 0.32809805 0.32810444
0.32811888 0.32812304 0.32814835 0.32830852
0.32831416 0.32831917 0.32832905 0.32833457
0.32834558 0.32834652 0.32835877 0.32837224
0.32929161 0.32930996 0.32931260 0.32952106
0.32953571 0.32960214 0.32962076 0.32962825
0.32964503 0.32967432 0.32968328 0.32968857
0.32974647 0.32975878 0.32977773 0.32978335
0.32978655 0.32980016 0.32980818 0.32981445
0.32982759 0.32983801 0.32985533 0.32987711
0.32989670 0.32990310 0.32991633 0.33016128
0.33016926 0.33017670 0.33041685 0.33042068
0.33042285 0.33055993 0.33056506 0.33057127
0.33704786 0.33705872 0.33707876 0.33773977
0.33787716 0.33789852 0.33798423 0.33806141
0.33806407 0.33830036 0.33831360 0.33833898
0.33834619 0.33835772 0.33836298 0.33841685
0.33841818 0.33844234 0.33844826 0.33847179
0.33847414 0.33869376 0.33871646 0.33873983
0.33878957 0.33953182 0.33954435 0.33955220
0.33985174 0.33985831 0.33986738 0.34001786
0.34001895 0.34002629 0.34004288 0.34004520
0.34006227 0.34006799 0.34007202 0.34018949
0.34019688 0.34022800 0.34023770 0.34024123
0.34031653 0.34032982 0.34034008 0.34037367
0.35101381 0.35101898 0.35104739 0.35134587
0.35161156 0.35162101 0.35163444 0.35164583
0.35166719 0.35173870 0.35175683 0.35177367
0.35436406 0.35437113 0.35437715 0.35485481
0.35486214 0.35486890 0.35490430 0.35490970
0.35493717 0.35495899 0.35496239 0.35497649
0.35623258 0.35693434 0.35694151 0.35695351
0.35756256 0.35758102 0.35773021 0.35775908
0.35776735 0.35790539 0.35791391 0.35792775
0.35794054 0.35794897 0.35795844 0.35813753
0.35814318 0.35815743 0.35824528 0.35825436
0.35833723 0.35834810 0.35835817 0.35837799
0.35866349 0.35955508 0.35956789 0.35958330
0.36026663 0.36027851 0.36028944 0.36034007
0.36036552 0.36042375 0.36043045 0.36045253
0.36055183 0.36055895 0.36056622 0.36058547
0.36059697 0.36061140 0.36061491 0.36062173
0.36074714 0.36076886 0.36083550 0.36085522
0.36086681 0.36087268 0.36088343 0.36088669
0.36089848 0.36090585 0.36316529 0.36320084
0.36320184 0.36342725 0.36370459 0.36371846
0.36372432 0.36373179 0.36374407 0.36381557
0.36382287 0.36384116 0.36396734 0.36397218
0.36397972 0.36399136 0.36399956 0.36400925
0.36401960 0.36404891 0.36407624 0.36409960
0.36410861 0.36411197 0.36549339 0.36560387
0.36561599 0.36562338 0.36578247 0.36578584
0.36579513 0.36580795 0.36581671 0.36582048
0.36582980 0.36583816 0.36590780 0.36592308
0.36593344 0.36598244 0.36600663 0.36601837
0.36602867 0.36603153 0.36603518 0.36604014
0.36606967 0.36607875 0.37141206 0.37142756
0.37144642 0.37185759 0.37186275 0.37189290
0.37190809 0.37191258 0.37196487 0.37197108
0.37198700 0.37203838 0.38251681 0.38303331
0.38303636 0.38304480 0.38389705 0.38390319
0.38392561 0.38392876 0.38393300 0.38406161
0.38407731 0.38408755 0.38483535 0.38484806
0.38486741 0.38518096 0.38521962 0.38524729
0.38526796 0.38532812 0.38533653 0.38536698
0.38541943 0.38542689 0.39326779 0.39355005
0.39356213 0.39356415 0.39504141 0.39504459
0.39505175 0.39507080 0.39507567 0.39507909
0.39508157 0.39508461 0.39516169 0.39516988
0.39517382 0.39517876 0.39518017 0.39518287
0.39518587 0.39519062 0.39530622 0.39531093
0.39531830 0.39532191 0.39660361 0.39661478
0.39662975 0.39735162 0.39735247 0.39736824
0.39784021 0.39784433 0.39785764 0.39792144
0.39794423 0.39794768 0.39795174 0.39795487
0.39796374 0.39806743 0.39806968 0.39807822
0.39810078 0.39810609 0.39815979 0.39816764
0.39816994 0.39827110 0.40312116 0.40441466
0.40442429 0.40443850 0.40639925 0.40640598
0.40643334 0.40689623 0.40691069 0.40691496
0.40714070 0.40715084 0.40716038 0.40716685
0.40717677 0.40718029 0.40719862 0.40738035
0.40738966 0.40745572 0.40746537 0.40748095
0.40749006 0.40749048 0.40749951 0.40750299
0.40751837 0.40754572 0.40755237 0.40756846
0.40765686 0.40766838 0.40767758 0.40768056
0.40769012 0.40770191 0.40772775 0.40785846
0.40787038 0.40788297 0.40822388 0.40822930
0.40824820 0.40825071 0.40825919 0.40831999
0.40832730 0.40833475 0.40949745 0.40952136
0.40953745 0.40965001 0.40967757 0.40974804
0.40975944 0.40976408 0.40978181 0.40978980
0.40979703 0.40980054 0.40980850 0.40983346
0.40984046 0.40985763 0.40988464 0.40989161
0.40990608 0.40992424 0.40993233 0.40997274
0.40997946 0.40999726 0.41089147 0.41097005
0.41100468 0.41101638 0.41102456 0.41104067
0.41105232 0.41106089 0.41106981 0.41112891
0.41113974 0.41116538 0.41117538 0.41118768
0.41120407 0.41120587 0.41124769 0.41125389
0.41127220 0.41127993 0.41128534 0.41130833
0.41133505 0.41134240 0.41476920 0.41478298
0.41484449 0.41542490 0.41544852 0.41547597
0.41548472 0.41550006 0.41554009 0.41555249
0.41556940 0.41558209 0.41561114 0.41561948
0.41564059 0.41568204 0.41568621 0.41570015
0.41577699 0.41579061 0.41580157 0.41580846
0.41581060 0.41583460 0.41763467 0.41767229
0.41768687 0.41780289 0.41782123 0.41784276
0.41786836 0.41787671 0.41789481 0.41792361
0.41792902 0.41794589 0.41795576 0.41796274
0.41798641 0.41798908 0.41799273 0.41800789
0.41801960 0.41803214 0.41806250 0.41808231
0.41810340 0.41810623 0.43338362 0.43392298
0.43395995 0.43397164 0.43440691 0.43441858
0.43442496 0.43444320 0.43444934 0.43446304
0.43447449 0.43449292 0.45061717 0.45063779
0.45116044 0.45118011 0.45118234 0.45181595
0.45182139 0.45182936 0.45195868 0.45196040
0.45196274 0.45206391 0.45392111 0.45392582
0.45395398 0.45404794 0.45405463 0.45407198
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1.76616986 1.76619498 1.76626650 1.76634931
1.76645746 1.76652069 1.76653510 1.76677578
1.76680209 1.76682923 1.76693637 1.76698610
1.76706127 1.76714295 1.76720107 1.76773021
1.76780941 1.76785014 1.77506813 1.77508519
1.77512551 1.77514687 1.77519750 1.77530877
1.77545790 1.77549221 1.77550508 1.77555495
1.77557267 1.77565118 1.77576371 1.77588552
1.77593695 1.77594812 1.77598400 1.77600447
1.77605371 1.77612213 1.77614378 1.77711299
1.77715972 1.77720185 1.78698703 1.78703637
1.78710409 1.78714373 1.78715682 1.78749110
1.78751957 1.78754476 1.78760866 1.78762543
1.78762980 1.78769166 1.78772510 1.78773275
1.78791572 1.78792857 1.78798096 1.78798565
1.78803867 1.78806117 1.78812238 1.78831911
1.78838512 1.78839200 1.79189828 1.79297284
1.79299083 1.79302587 1.79334991 1.79338505
1.79340698 1.79344618 1.79345868 1.79349580
1.79350047 1.79352207 1.80556243 1.80561200
1.80565164 1.80571051 1.80578637 1.80608604
1.80611776 1.80615901 1.80618468 1.80621982
1.80625159 1.80627082 1.80630944 1.80631472
1.80634943 1.80638902 1.80643730 1.80645939
1.80651154 1.80653635 1.80658545 1.80685256
1.80695775 1.80698110 1.80967342 1.80968465
1.80969873 1.80972639 1.80974643 1.80979705
1.80989683 1.80990210 1.80991153 1.81012537
1.81016864 1.81021922 1.82552272 1.82559057
1.82562505 1.82592410 1.82595911 1.82599505
1.82609797 1.82613555 1.82616181 1.82618078
1.82619501 1.82625391 1.92813052 1.92819387
1.92821802 1.92828492 1.92830073 1.92835232
1.92857892 1.92858464 1.92863995 1.92906052
1.92911977 1.92924254 1.95734045 1.95748484
1.95764868 1.95811718 1.95817643 1.95820478
1.95821878 1.95828595 1.95836738 1.95865291
1.95872641 1.95879568 1.95889436 1.95894648
1.95908618 1.95910954 1.95923992 1.95943164
3.14819878 3.34016422 3.35869789 3.35870604
3.35871259 3.35922008 3.35922449 3.36834601
3.37335287 3.37338698 3.37342436 3.37446753
3.37450282 3.37453804 3.37459787 3.37578288
3.37583634 3.37584581 3.37589835 3.37592140
3.37596684 3.37598825 3.37599769 3.37602360
3.37603321 3.37604811 3.37605325 3.38080167
3.38266672 3.38273630 3.38283525 3.38738031
3.38741525 3.38746226 3.38759339 3.39136445
3.39140214 3.39145486 3.39148380 3.39220869
3.39227186 3.39246486 3.39247427 3.39249688
3.39250697 3.39252711 3.39254546 3.39279685
3.39281204 3.39281684 3.39282036 3.39283915
3.39285410 3.39288108 3.39290721 3.39371703
3.39410625 3.39412944 3.39414074 3.39453450
3.39455787 3.39467957 3.39473672 3.39476518
3.39478415 3.39503080 3.39504149 3.39506310
3.39514951 3.39516931 3.39518054 3.39533872
3.39536138 3.39540705 3.39542470 3.39547041
3.39553003 3.39553849 3.39554538 3.39564292
3.39565476 3.39566008 3.39573237 3.39577267
3.39578630 3.39579141 3.39586844 3.39589792
3.39590218 3.39590675 3.39591218 3.39592691
3.39593866 3.39595433 3.39597152 3.39598218
3.39600614 3.39601768 3.39603323 3.39604083
3.39606665 3.39611543 3.39614884 3.39616752
3.39617911 3.39618383 3.39620891 3.39628221
3.39629086 3.39892183 3.39899099 3.39902801
3.39905924 3.39971052 3.39971778 3.39974755
3.39976185 3.39977073 3.39978039 3.39983846
3.39984941 3.40109462 3.40163332 3.40168619
3.40172539 3.40470126 3.40683610 3.40686883
3.40687255 3.40693278 3.40710214 3.40712747
3.40715655 3.40760719 3.40761306 3.40773331
3.40774397 3.40776604 3.40785289 3.40789310
3.40801908 3.40806323 3.40831113 3.40832447
3.40833210 3.40833915 3.40834439 3.40837085
3.40838288 3.40847806 3.40848513 3.40851563
3.40858862 3.40863810 3.40864291 3.40871682
3.40963754 3.40966364 3.40970623 3.40974112
3.40978518 3.40988154 3.40989553 3.40992465
3.41008132 3.41017151 3.41018725 3.41020417
3.41049783 3.41051116 3.41053526 3.41058468
3.41060569 3.41061823 3.41078079 3.41079592
3.41081339 3.41081746 3.41083260 3.41090023
3.41092503 3.41093154 3.41095632 3.41106820
3.41108202 3.41111416 3.41111488 3.41113005
3.41114037 3.41114414 3.41114728 3.41117446
3.41128682 3.41130856 3.41131721 3.41132676
3.41133058 3.41133509 3.41134639 3.41136077
3.41136282 3.41138451 3.41141155 3.41141708
3.41142583 3.41142717 3.41143788 3.41144399
3.41145284 3.41146905 3.41147535 3.41166830
3.41170160 3.41173412 3.41177798 3.41183934
3.41184983 3.41186601 3.41189482 3.41190764
3.41192504 3.41193523 3.41194617 3.41200396
3.41207540 3.41210004 3.41214096 3.41214669
3.41217971 3.41250918 3.41251315 3.41252077
3.41252535 3.41252755 3.41253788 3.41254746
3.41255160 3.41256237 3.41257722 3.41258554
3.41259564 3.41271384 3.41272513 3.41273388
3.41273936 3.41274491 3.41275368 3.41304626
3.41330427 3.41334890 3.41336702 3.41350887
3.41354544 3.41355012 3.41355596 3.41358145
3.41359388 3.41428172 3.41429428 3.41430911
3.41435297 3.41452852 3.41458121 3.41458236
3.41471122 3.41475275 3.41504290 3.41505237
3.41506864 3.41509799 3.41511725 3.41513485
3.41514815 3.41520298 3.41522640 3.41523884
3.41528168 3.41528347 3.41530434 3.41531945
3.41532903 3.41567462 3.41572111 3.41577781
3.41580467 3.41581532 3.41584155 3.41585530
3.41588654 3.41622239 3.41622854 3.41624202
3.41626706 3.41628563 3.41630148 3.41634294
3.41636522 3.41639312 3.41645456 3.41647662
3.41649084 3.41651586 3.41659196 3.41661158
3.41662047 3.41662681 3.41663360 3.41671957
3.41672286 3.41674739 3.41676189 3.41676636
3.41678975 3.41679600 3.41683276 3.41684085
3.41687263 3.41688999 3.41691269 3.41719434
3.41726780 3.41727534 3.41728060 3.41745662
3.41746886 3.41747936 3.41750700 3.41753211
3.41785335 3.41786682 3.41788726 3.41839305
3.41840781 3.41841043 3.41850208 3.41852780
3.41856348 3.41857930 3.41859384 3.41859979
3.41860769 3.41861752 3.41863190 3.41863840
3.41864285 3.41866923 3.41868010 3.41869013
3.41882113 3.41883295 3.41884231 3.41884793
3.41885792 3.41886480 3.41887173 3.41888599
3.41889436 3.41892713 3.41898249 3.41899946
3.41903663 3.41909181 3.41911922 3.41913575
3.41920070 3.41920458 3.41920978 3.41928005
3.41928625 3.41929444 3.41932867 3.41940116
3.41943001 3.41943703 3.41945042 3.41945470
3.41946384 3.41947265 3.41948193 3.41954262
3.41954974 3.41957553 3.41957895 3.41958232
3.41965530 3.41975294 3.41978068 3.41979242
3.41987745 3.41989737 3.41990980 3.41992602
3.41994543 3.41995376 3.41997344 3.41999075
3.41999784 3.42001081 3.42004737 3.42007458
3.42008635 3.42009483 3.42011547 3.42027424
3.42027946 3.42028514 3.42029199 3.42030580
3.42031929 3.42044875 3.42045716 3.42046172
3.42047315 3.42048117 3.42048641 3.42049808
3.42051468 3.42051874 3.42053302 3.42054212
3.42054999 3.42067439 3.42071011 3.42072003
3.42073467 3.42074080 3.42074579 3.42121861
3.42128030 3.42130203 3.42130850 3.42132319
3.42133058 3.42138546 3.42138698 3.42140837
3.42141572 3.42143026 3.42144250 3.42169227
3.42170120 3.42170582 3.42171475 3.42172219
3.42179302 3.42181627 3.42182298 3.42191204
3.42191954 3.42192937 3.42193547 3.42196210
3.42199781 3.42202007 3.42202351 3.42204664
3.42205508 3.42228973 3.42230390 3.42231321
3.42232209 3.42232539 3.42233683 3.42234823
3.42235300 3.42235566 3.42237024 3.42237706
3.42238601 3.42238979 3.42239604 3.42240179
3.42240768 3.42241465 3.42241723 3.42242056
3.42242472 3.42243257 3.42243713 3.42244675
3.42245186 3.42245490 3.42246253 3.42246838
3.42247337 3.42248360 3.42249715 3.42252108
3.42252564 3.42253072 3.42253321 3.42254998
3.42255641 3.42280518 3.42282192 3.42282779
3.42283255 3.42284371 3.42284947 3.42285177
3.42285568 3.42286271 3.42287002 3.42287471
3.42287740 3.42347244 3.42348785 3.42349209
3.42349462 3.42350725 3.42351060 3.47567860
HOMO - LUMO gap [eV] : -0.067884
HOMO - LUMO gap [eV] : 0.626685
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.061058261534527
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00005616 -2018.0406267853 -2.02E+03
2 OT DIIS 0.15E+00 2.6 0.00004545 -2018.0464423347 -5.82E-03
3 OT DIIS 0.15E+00 2.5 0.00002062 -2018.0574873432 -1.10E-02
4 OT DIIS 0.15E+00 2.5 0.00000974 -2018.0601849032 -2.70E-03
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996306 -0.0000003694
Total charge density on r-space grids: -0.0000003692
Total charge density g-space grids: -0.0000003692
Overlap energy of the core charge distribution: 0.00000000339811
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77613937890192
Hartree energy: 2749.50480925206375
Exchange-correlation energy: -617.10614277063064
Total energy: -2018.06018490318434
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -2018.0601849032
outer SCF loop converged in 1 iterations or 4 steps
Integrated absolute spin density : 1.1592785515
Ideal and single determinant S**2 : 0.750000 0.754197
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.484767 2.480378 0.034855 0.004389
2 Si 2 2.002788 1.999209 -0.001996 0.003579
3 Si 2 2.002523 2.000260 -0.002783 0.002263
4 Si 2 2.003160 1.999287 -0.002447 0.003872
5 Si 2 2.002702 2.000370 -0.003073 0.002332
6 Si 2 2.002879 1.999999 -0.002879 0.002880
7 Si 2 2.003620 1.999856 -0.003476 0.003763
8 Si 2 2.000869 1.999224 -0.000092 0.001645
9 Si 2 2.001218 1.999921 -0.001139 0.001298
10 Si 2 2.000654 1.998816 0.000530 0.001838
11 Si 2 2.000638 2.000178 -0.000815 0.000460
12 Si 2 2.001231 1.999073 -0.000304 0.002158
13 Si 2 2.000423 1.999443 0.000134 0.000980
14 Si 2 2.000968 1.999370 -0.000338 0.001598
15 Si 2 2.000971 1.999038 -0.000009 0.001933
16 Si 2 2.000628 1.999689 -0.000317 0.000939
17 Si 2 2.000953 1.999202 -0.000155 0.001751
18 Si 2 2.000879 1.998443 0.000678 0.002437
19 Si 2 2.000544 1.999658 -0.000202 0.000887
20 Si 2 2.000988 1.999109 -0.000097 0.001879
21 Si 2 2.001209 1.999020 -0.000229 0.002189
22 Si 2 2.001962 1.998810 -0.000771 0.003152
23 Si 2 2.001445 1.998795 -0.000240 0.002651
24 Si 2 2.000709 1.999176 0.000115 0.001533
25 Si 2 2.002757 1.998701 -0.001458 0.004057
26 Si 2 1.990081 1.984763 0.025156 0.005319
27 Si 2 2.000228 1.998717 0.001055 0.001511
28 Si 2 2.000931 1.998139 0.000930 0.002792
29 Si 2 2.003793 1.999814 -0.003606 0.003979
30 Si 2 2.004995 1.998868 -0.003862 0.006127
31 Si 2 2.003080 1.998673 -0.001753 0.004408
32 Si 2 2.000932 1.998425 0.000643 0.002506
33 Si 2 2.001832 1.999467 -0.001299 0.002364
34 Si 2 2.001578 1.998661 -0.000239 0.002917
35 Si 2 2.001365 1.999202 -0.000567 0.002163
36 Si 2 2.001594 1.998768 -0.000362 0.002826
37 Si 2 2.000431 1.999557 0.000012 0.000874
38 Si 2 2.000805 1.998847 0.000348 0.001957
39 Si 2 2.001504 1.998792 -0.000296 0.002712
40 Si 2 2.000904 1.999526 -0.000430 0.001378
41 Si 2 2.000357 1.999128 0.000515 0.001229
42 Si 2 2.000867 1.998888 0.000245 0.001978
43 Si 2 2.000411 1.999651 -0.000062 0.000760
44 Si 2 2.000900 1.999224 -0.000123 0.001676
45 Si 2 2.000121 1.999390 0.000489 0.000732
46 Si 2 2.000740 1.999564 -0.000304 0.001175
47 Si 2 2.000807 1.999298 -0.000105 0.001509
48 Si 2 2.000627 1.999886 -0.000513 0.000741
49 Si 2 2.000967 1.999465 -0.000432 0.001502
50 Si 2 2.000603 1.998187 0.001210 0.002416
51 Si 2 2.000454 1.999224 0.000323 0.001230
52 Si 2 2.000874 1.999315 -0.000190 0.001559
53 Si 2 2.000795 1.999021 0.000184 0.001774
54 Si 2 2.001796 1.999106 -0.000902 0.002690
55 Si 2 2.001261 1.998848 -0.000108 0.002413
56 Si 2 2.000901 1.999630 -0.000531 0.001271
57 Si 2 2.001494 1.998267 0.000240 0.003227
58 Si 2 2.001573 1.998211 0.000216 0.003362
59 Si 2 2.000422 1.998675 0.000903 0.001746
60 Si 2 2.001235 1.999316 -0.000551 0.001919
61 Si 2 2.001433 1.998919 -0.000352 0.002514
62 Si 2 2.002496 1.999002 -0.001499 0.003494
63 Si 2 2.002218 1.998361 -0.000578 0.003857
64 Si 2 2.001416 1.999279 -0.000694 0.002137
65 Si 2 2.000904 1.998976 0.000120 0.001928
66 Si 2 2.000962 1.998829 0.000209 0.002133
67 Si 2 2.001044 1.998979 -0.000023 0.002065
68 Si 2 2.001879 1.998812 -0.000691 0.003067
69 Si 2 2.000507 1.999734 -0.000241 0.000772
70 Si 2 2.000762 1.999083 0.000155 0.001679
71 Si 2 2.001657 1.998864 -0.000520 0.002793
72 Si 2 2.000595 1.999265 0.000140 0.001330
73 Si 2 2.000380 1.999741 -0.000121 0.000639
74 Si 2 2.000543 1.998962 0.000495 0.001582
75 Si 2 2.000204 1.999583 0.000213 0.000621
76 Si 2 2.000647 1.998860 0.000492 0.001787
77 Si 2 2.000099 1.999761 0.000140 0.000337
78 Si 2 2.000678 1.999585 -0.000263 0.001094
79 Si 2 2.000961 1.999549 -0.000511 0.001412
80 Si 2 2.000518 1.999929 -0.000447 0.000588
81 Si 2 2.000661 1.999215 0.000124 0.001446
82 Si 2 2.000638 1.998707 0.000655 0.001932
83 Si 2 2.000191 1.999229 0.000580 0.000963
84 Si 2 2.000834 1.999395 -0.000229 0.001439
85 Si 2 2.000942 1.999193 -0.000135 0.001748
86 Si 2 2.001595 1.999018 -0.000613 0.002577
87 Si 2 2.001189 1.999044 -0.000233 0.002145
88 Si 2 2.000834 1.999753 -0.000587 0.001081
89 Si 2 2.001635 1.998788 -0.000423 0.002846
90 Si 2 2.001167 1.998177 0.000656 0.002990
91 Si 2 2.000616 1.998727 0.000657 0.001889
92 Si 2 2.001451 1.999361 -0.000812 0.002089
93 Si 2 2.001531 1.999086 -0.000617 0.002445
94 Si 2 2.001897 1.998404 -0.000302 0.003493
95 Si 2 2.002157 1.998295 -0.000452 0.003862
96 Si 2 2.001838 1.999206 -0.001044 0.002632
97 Si 2 2.001539 1.999141 -0.000680 0.002398
98 Si 2 2.000771 1.997773 0.001457 0.002998
99 Si 2 2.001402 1.997854 0.000744 0.003548
100 Si 2 1.994656 1.983554 0.021790 0.011102
101 Si 2 2.002539 2.000773 -0.003312 0.001766
102 Si 2 2.001510 1.999510 -0.001020 0.002000
103 Si 2 2.004447 1.999366 -0.003813 0.005081
104 Si 2 2.000181 1.998512 0.001307 0.001669
105 Si 2 1.999768 1.999120 0.001112 0.000648
106 Si 2 2.000613 1.999054 0.000333 0.001560
107 Si 2 2.000037 1.999563 0.000399 0.000474
108 Si 2 2.000953 1.999118 -0.000072 0.001835
109 Si 2 2.000505 1.999750 -0.000255 0.000755
110 Si 2 2.000709 1.999652 -0.000361 0.001057
111 Si 2 2.001689 1.999893 -0.001582 0.001797
112 Si 2 2.000496 1.999757 -0.000254 0.000739
113 Si 2 2.000709 1.999374 -0.000083 0.001336
114 Si 2 2.000947 1.998609 0.000444 0.002338
115 Si 2 2.000271 1.999548 0.000181 0.000724
116 Si 2 2.000675 1.999091 0.000234 0.001584
117 Si 2 2.001363 1.999187 -0.000550 0.002176
118 Si 2 2.001565 1.998865 -0.000430 0.002700
119 Si 2 2.001349 1.998965 -0.000315 0.002384
120 Si 2 2.000961 1.999766 -0.000727 0.001195
121 Si 2 2.001609 1.997738 0.000654 0.003871
122 Si 2 2.002764 1.998493 -0.001257 0.004271
123 Si 2 2.000614 1.999114 0.000273 0.001500
124 Si 2 2.002465 1.999826 -0.002291 0.002639
125 Si 2 2.004077 1.999786 -0.003863 0.004291
126 Si 2 2.002289 1.998032 -0.000321 0.004257
127 Si 2 2.002445 1.998000 -0.000445 0.004445
128 Si 2 2.002792 1.999871 -0.002663 0.002920
129 Si 2 2.003169 1.998302 -0.001471 0.004867
130 Si 2 2.000774 1.999225 0.000001 0.001550
131 Si 2 2.001514 1.998842 -0.000356 0.002672
132 Si 2 2.001375 1.999347 -0.000722 0.002028
133 Si 2 2.001511 1.998228 0.000261 0.003283
134 Si 2 2.001077 1.999539 -0.000615 0.001538
135 Si 2 2.001344 1.998651 0.000005 0.002693
136 Si 2 2.001279 1.998997 -0.000276 0.002281
137 Si 2 2.001770 1.997775 0.000455 0.003995
138 Si 2 2.000230 1.999209 0.000561 0.001021
139 Si 2 2.000827 1.999467 -0.000293 0.001360
140 Si 2 2.000453 1.999568 -0.000021 0.000886
141 Si 2 2.001442 1.998446 0.000112 0.002996
142 Si 2 2.000772 1.999542 -0.000314 0.001231
143 Si 2 2.000696 1.999268 0.000037 0.001428
144 Si 2 2.000991 1.999289 -0.000280 0.001702
145 Si 2 2.002067 1.998228 -0.000295 0.003840
146 Si 2 2.000085 1.998171 0.001744 0.001914
147 Si 2 2.000810 1.999120 0.000070 0.001689
148 Si 2 2.000614 1.999506 -0.000120 0.001108
149 Si 2 2.002465 1.998234 -0.000699 0.004231
150 Si 2 2.001651 1.999080 -0.000731 0.002570
151 Si 2 2.001214 1.999142 -0.000357 0.002072
152 Si 2 2.001163 1.999134 -0.000297 0.002029
153 Si 2 2.002739 1.996898 0.000363 0.005842
154 Si 2 2.001004 1.998194 0.000802 0.002809
155 Si 2 2.001167 1.999095 -0.000262 0.002072
156 Si 2 2.000577 1.999221 0.000202 0.001357
157 Si 2 2.003386 1.998438 -0.001825 0.004948
158 Si 2 2.002064 1.998980 -0.001043 0.003084
159 Si 2 2.002116 1.998473 -0.000589 0.003643
160 Si 2 2.001664 1.998763 -0.000427 0.002901
161 Si 2 2.001723 1.998013 0.000264 0.003711
162 Si 2 2.000630 1.999105 0.000266 0.001525
163 Si 2 2.001510 1.998824 -0.000334 0.002687
164 Si 2 2.001176 1.999317 -0.000493 0.001859
165 Si 2 2.001227 1.998719 0.000054 0.002508
166 Si 2 2.000829 1.999580 -0.000409 0.001249
167 Si 2 2.001183 1.998440 0.000377 0.002743
168 Si 2 2.001202 1.999220 -0.000422 0.001981
169 Si 2 2.001536 1.998917 -0.000453 0.002618
170 Si 2 2.000247 1.999219 0.000534 0.001028
171 Si 2 2.000755 1.999261 -0.000016 0.001494
172 Si 2 2.000375 1.999628 -0.000003 0.000746
173 Si 2 2.001073 1.999011 -0.000085 0.002062
174 Si 2 2.000780 1.999848 -0.000628 0.000932
175 Si 2 2.000737 1.999281 -0.000018 0.001456
176 Si 2 2.000908 1.999509 -0.000417 0.001399
177 Si 2 2.001871 1.998462 -0.000333 0.003409
178 Si 2 2.000382 1.998771 0.000847 0.001611
179 Si 2 2.000760 1.999069 0.000171 0.001691
180 Si 2 2.000526 1.999736 -0.000262 0.000790
181 Si 2 2.002000 1.998557 -0.000557 0.003443
182 Si 2 2.001626 1.999383 -0.001010 0.002243
183 Si 2 2.001075 1.999155 -0.000230 0.001920
184 Si 2 2.001110 1.999314 -0.000424 0.001795
185 Si 2 2.002579 1.997876 -0.000455 0.004704
186 Si 2 2.000609 1.998100 0.001291 0.002509
187 Si 2 2.001003 1.998852 0.000145 0.002152
188 Si 2 2.000802 1.999675 -0.000476 0.001127
189 Si 2 2.002481 1.998284 -0.000766 0.004197
190 Si 2 2.002059 1.999077 -0.001135 0.002982
191 Si 2 2.001976 1.998331 -0.000307 0.003646
192 Si 2 2.001577 1.998792 -0.000369 0.002785
193 Si 2 2.001958 1.998553 -0.000511 0.003405
194 Si 2 2.000436 1.999207 0.000357 0.001229
195 Si 2 2.001525 1.998553 -0.000078 0.002971
196 Si 2 2.001229 1.998788 -0.000017 0.002441
197 Si 2 2.001444 1.998831 -0.000275 0.002612
198 Si 2 2.000934 1.999452 -0.000386 0.001482
199 Si 2 2.001557 1.998402 0.000041 0.003156
200 Si 2 2.001099 1.999288 -0.000387 0.001812
201 Si 2 2.001293 1.998989 -0.000282 0.002304
202 Si 2 2.000048 1.999395 0.000557 0.000653
203 Si 2 2.000588 1.999347 0.000064 0.001241
204 Si 2 2.000348 1.999755 -0.000103 0.000594
205 Si 2 2.001134 1.999165 -0.000299 0.001968
206 Si 2 2.000635 1.999756 -0.000392 0.000879
207 Si 2 2.000790 1.999511 -0.000301 0.001278
208 Si 2 2.000855 1.999584 -0.000439 0.001271
209 Si 2 2.001552 1.998706 -0.000258 0.002846
210 Si 2 2.000089 1.998849 0.001062 0.001240
211 Si 2 2.000516 1.999029 0.000455 0.001488
212 Si 2 2.000418 1.999743 -0.000161 0.000674
213 Si 2 2.001968 1.998718 -0.000686 0.003251
214 Si 2 2.001533 1.999258 -0.000791 0.002275
215 Si 2 2.001041 1.999426 -0.000467 0.001615
216 Si 2 2.001046 1.999351 -0.000397 0.001695
217 Si 2 2.002516 1.998106 -0.000622 0.004411
218 Si 2 2.000893 1.998365 0.000742 0.002527
219 Si 2 2.000827 1.998780 0.000393 0.002047
220 Si 2 2.000811 1.999686 -0.000498 0.001125
221 Si 2 2.002389 1.998180 -0.000570 0.004209
222 Si 2 2.002005 1.998865 -0.000870 0.003139
223 Si 2 2.001888 1.998663 -0.000550 0.003225
224 Si 2 2.001713 1.998822 -0.000535 0.002892
225 Si 2 2.002565 1.996993 0.000442 0.005571
226 Si 2 2.000237 1.998911 0.000852 0.001325
227 Si 2 2.001459 1.998946 -0.000404 0.002513
228 Si 2 2.001241 1.999203 -0.000445 0.002038
229 Si 2 2.002194 1.998971 -0.001165 0.003222
230 Si 2 2.001002 1.999520 -0.000522 0.001483
231 Si 2 2.001555 1.998879 -0.000434 0.002676
232 Si 2 2.001081 1.999006 -0.000087 0.002076
233 Si 2 2.001327 1.998643 0.000030 0.002684
234 Si 2 2.000055 1.999331 0.000614 0.000723
235 Si 2 2.000620 1.999432 -0.000052 0.001188
236 Si 2 2.000075 1.999240 0.000685 0.000835
237 Si 2 2.001628 1.998830 -0.000459 0.002798
238 Si 2 2.000650 1.999612 -0.000262 0.001039
239 Si 2 2.000999 1.999660 -0.000659 0.001339
240 Si 2 2.000807 1.999117 0.000076 0.001691
241 Si 2 2.001655 1.998518 -0.000173 0.003137
242 Si 2 2.000165 1.998734 0.001100 0.001431
243 Si 2 2.000629 1.999210 0.000162 0.001419
244 Si 2 2.000473 1.999535 -0.000008 0.000938
245 Si 2 2.002335 1.998246 -0.000582 0.004089
246 Si 2 2.001454 1.999096 -0.000550 0.002357
247 Si 2 2.001209 1.999490 -0.000699 0.001719
248 Si 2 2.001123 1.999107 -0.000231 0.002016
249 Si 2 2.002640 1.997842 -0.000482 0.004798
250 Si 2 2.001255 1.998165 0.000580 0.003090
251 Si 2 2.000985 1.999026 -0.000010 0.001959
252 Si 2 2.000887 1.999675 -0.000562 0.001211
253 Si 2 2.002833 1.997643 -0.000476 0.005191
254 Si 2 2.001923 1.998744 -0.000667 0.003180
255 Si 2 2.002030 1.998601 -0.000631 0.003428
256 Si 2 2.001429 1.998644 -0.000073 0.002786
257 Si 2 2.001157 1.999007 -0.000165 0.002150
258 Si 2 2.001044 1.999378 -0.000422 0.001666
259 Si 2 2.001350 1.999211 -0.000561 0.002138
260 Si 2 2.001515 1.999072 -0.000587 0.002442
261 Si 2 2.000387 1.999235 0.000378 0.001152
262 Si 2 2.000677 1.999544 -0.000220 0.001133
263 Si 2 2.000959 1.998596 0.000445 0.002363
264 Si 2 2.000601 1.999069 0.000331 0.001532
265 Si 2 2.000526 1.999460 0.000014 0.001066
266 Si 2 2.000516 1.999573 -0.000089 0.000943
267 Si 2 1.999947 1.999436 0.000617 0.000511
268 Si 2 2.000754 1.999504 -0.000258 0.001250
269 Si 2 2.000358 1.999578 0.000064 0.000781
270 Si 2 2.000226 1.999702 0.000073 0.000524
271 Si 2 2.000437 1.999413 0.000150 0.001025
272 Si 2 2.000423 1.999651 -0.000074 0.000772
273 Si 2 2.000735 1.998837 0.000428 0.001898
274 Si 2 2.000672 1.999292 0.000035 0.001380
275 Si 2 2.000431 1.999753 -0.000185 0.000678
276 Si 2 2.000641 1.999502 -0.000144 0.001139
277 Si 2 2.001195 1.999100 -0.000296 0.002095
278 Si 2 2.001002 1.999227 -0.000228 0.001775
279 Si 2 2.000673 1.999222 0.000105 0.001451
280 Si 2 2.000592 1.999251 0.000156 0.001341
281 Si 2 2.001817 1.998433 -0.000250 0.003384
282 Si 2 2.001125 1.998751 0.000123 0.002374
283 Si 2 2.001017 1.999754 -0.000770 0.001263
284 Si 2 2.000914 1.999299 -0.000213 0.001615
285 Si 2 2.001483 1.998634 -0.000117 0.002848
286 Si 2 2.001639 1.998990 -0.000629 0.002649
287 Si 2 2.001477 1.998329 0.000194 0.003148
288 Si 2 2.001496 1.998853 -0.000349 0.002642
289 Si 2 2.001154 1.999196 -0.000350 0.001957
290 Si 2 2.000997 1.999249 -0.000245 0.001748
291 Si 2 2.001193 1.998565 0.000242 0.002627
292 Si 2 2.001583 1.999053 -0.000636 0.002531
293 Si 2 2.000228 1.999375 0.000397 0.000853
294 Si 2 2.000586 1.999796 -0.000382 0.000790
295 Si 2 2.000938 1.998331 0.000731 0.002607
296 Si 2 2.000750 1.999408 -0.000159 0.001342
297 Si 2 2.000329 1.999559 0.000112 0.000770
298 Si 2 2.000622 1.999582 -0.000204 0.001040
299 Si 2 2.000345 1.999566 0.000088 0.000779
300 Si 2 2.000682 1.999719 -0.000401 0.000963
301 Si 2 2.000110 1.999802 0.000089 0.000308
302 Si 2 2.000280 2.000062 -0.000343 0.000218
303 Si 2 2.000187 1.999518 0.000295 0.000670
304 Si 2 2.000413 1.999647 -0.000060 0.000766
305 Si 2 2.000736 1.998905 0.000358 0.001831
306 Si 2 2.000665 1.999313 0.000022 0.001352
307 Si 2 2.000409 1.999525 0.000066 0.000885
308 Si 2 2.000601 1.999718 -0.000320 0.000883
309 Si 2 2.001033 1.999214 -0.000248 0.001819
310 Si 2 2.001059 1.999538 -0.000598 0.001521
311 Si 2 2.000546 1.999271 0.000183 0.001275
312 Si 2 2.000531 1.999154 0.000315 0.001377
313 Si 2 2.001763 1.998415 -0.000179 0.003348
314 Si 2 2.001363 1.998854 -0.000217 0.002509
315 Si 2 2.000836 1.999327 -0.000163 0.001509
316 Si 2 2.000870 1.999583 -0.000453 0.001287
317 Si 2 2.001402 1.998687 -0.000089 0.002715
318 Si 2 2.001590 1.998945 -0.000534 0.002645
319 Si 2 2.001330 1.998552 0.000118 0.002779
320 Si 2 2.001181 1.998757 0.000061 0.002424
321 Si 2 2.001080 1.998901 0.000019 0.002180
322 Si 2 2.000766 1.999334 -0.000100 0.001432
323 Si 2 2.000967 1.999139 -0.000106 0.001828
324 Si 2 2.001238 1.999429 -0.000666 0.001809
325 Si 2 2.000174 1.999359 0.000468 0.000815
326 Si 2 2.000347 1.999788 -0.000135 0.000560
327 Si 2 2.000631 1.999010 0.000359 0.001621
328 Si 2 2.000635 1.999580 -0.000215 0.001055
329 Si 2 2.000199 1.999602 0.000199 0.000596
330 Si 2 2.000395 1.999624 -0.000019 0.000771
331 Si 2 2.000144 1.999534 0.000322 0.000610
332 Si 2 2.000539 1.999820 -0.000359 0.000719
333 Si 2 2.000104 1.999844 0.000052 0.000261
334 Si 2 2.000124 2.000022 -0.000147 0.000102
335 Si 2 2.000196 1.999740 0.000064 0.000457
336 Si 2 2.000275 1.999757 -0.000032 0.000518
337 Si 2 2.000623 1.999073 0.000305 0.001550
338 Si 2 2.000496 1.999408 0.000096 0.001089
339 Si 2 2.000288 1.999481 0.000232 0.000807
340 Si 2 2.000548 1.999761 -0.000309 0.000787
341 Si 2 2.001051 1.999255 -0.000306 0.001796
342 Si 2 2.000979 1.999495 -0.000474 0.001484
343 Si 2 2.000564 1.999534 -0.000098 0.001030
344 Si 2 2.000527 1.999352 0.000121 0.001175
345 Si 2 2.001595 1.998563 -0.000158 0.003031
346 Si 2 2.001081 1.998823 0.000095 0.002258
347 Si 2 2.000594 1.999258 0.000148 0.001336
348 Si 2 2.000799 1.999563 -0.000362 0.001236
349 Si 2 2.001339 1.998751 -0.000090 0.002588
350 Si 2 2.001476 1.999115 -0.000592 0.002361
351 Si 2 2.001407 1.998871 -0.000279 0.002536
352 Si 2 2.000701 1.998685 0.000614 0.002016
353 Si 2 2.001045 1.999057 -0.000102 0.001988
354 Si 2 2.000760 1.999462 -0.000221 0.001298
355 Si 2 2.001140 1.999488 -0.000628 0.001651
356 Si 2 2.001136 1.998981 -0.000117 0.002155
357 Si 2 2.000434 1.999214 0.000351 0.001220
358 Si 2 2.000247 1.999596 0.000157 0.000651
359 Si 2 2.001098 1.998964 -0.000062 0.002134
360 Si 2 2.000765 1.999662 -0.000427 0.001103
361 Si 2 2.000262 1.999476 0.000262 0.000786
362 Si 2 2.000400 1.999748 -0.000148 0.000652
363 Si 2 2.000160 1.999712 0.000129 0.000448
364 Si 2 2.000563 1.999549 -0.000112 0.001014
365 Si 2 2.000386 1.999687 -0.000072 0.000699
366 Si 2 2.000087 1.999767 0.000146 0.000321
367 Si 2 2.000352 1.999615 0.000034 0.000737
368 Si 2 2.000237 1.999762 0.000001 0.000476
369 Si 2 2.000590 1.999052 0.000359 0.001538
370 Si 2 2.000493 1.999460 0.000047 0.001034
371 Si 2 2.000255 1.999732 0.000013 0.000523
372 Si 2 2.000451 1.999316 0.000233 0.001134
373 Si 2 2.001290 1.999093 -0.000383 0.002196
374 Si 2 2.000960 1.999238 -0.000197 0.001722
375 Si 2 2.000753 1.999482 -0.000235 0.001271
376 Si 2 2.000116 1.999108 0.000776 0.001008
377 Si 2 2.001609 1.998405 -0.000014 0.003204
378 Si 2 2.001070 1.999016 -0.000086 0.002054
379 Si 2 2.000321 1.999342 0.000337 0.000979
380 Si 2 2.000724 1.999319 -0.000043 0.001405
381 Si 2 2.001445 1.998635 -0.000080 0.002809
382 Si 2 2.001407 1.999154 -0.000561 0.002252
383 Si 2 2.001677 1.998798 -0.000475 0.002878
384 Si 2 2.001120 1.999026 -0.000145 0.002094
385 Si 2 2.002163 1.999356 -0.001519 0.002806
386 Si 2 2.000133 1.998894 0.000973 0.001239
387 Si 2 1.993738 1.984754 0.021508 0.008984
388 Si 2 2.001589 1.997478 0.000933 0.004111
389 Si 2 2.001384 1.999874 -0.001258 0.001510
390 Si 2 2.001994 2.000346 -0.002340 0.001648
391 Si 2 2.003547 1.999510 -0.003057 0.004037
392 Si 2 2.001164 1.998279 0.000557 0.002886
393 Si 2 2.000277 1.999075 0.000647 0.001202
394 Si 2 2.000390 1.999874 -0.000264 0.000516
395 Si 2 2.000882 1.999616 -0.000498 0.001267
396 Si 2 2.000085 1.999275 0.000640 0.000810
397 Si 2 2.000573 1.999775 -0.000348 0.000798
398 Si 2 2.000327 1.999687 -0.000014 0.000641
399 Si 2 2.001078 1.999985 -0.001063 0.001094
400 Si 2 2.000884 1.999612 -0.000496 0.001271
401 Si 2 2.001015 1.999224 -0.000239 0.001791
402 Si 2 2.000700 1.999613 -0.000313 0.001087
403 Si 2 2.000783 1.999471 -0.000255 0.001312
404 Si 2 2.000303 1.999323 0.000374 0.000979
405 Si 2 2.001094 1.999300 -0.000394 0.001794
406 Si 2 2.001168 1.999265 -0.000433 0.001903
407 Si 2 2.000729 1.999065 0.000206 0.001664
408 Si 2 2.001321 1.999251 -0.000573 0.002070
409 Si 2 2.001916 1.997930 0.000154 0.003986
410 Si 2 2.002644 1.999627 -0.002271 0.003017
411 Si 2 2.002613 2.000194 -0.002807 0.002419
412 Si 2 2.000564 1.998839 0.000597 0.001725
413 Si 2 2.001770 1.998604 -0.000374 0.003167
414 Si 2 2.003723 1.999508 -0.003230 0.004215
415 Si 2 2.001643 1.998314 0.000043 0.003329
416 Si 2 2.002966 1.999479 -0.002444 0.003487
417 Si 2 2.001572 1.998341 0.000087 0.003232
418 Si 2 2.000493 1.999070 0.000437 0.001423
419 Si 2 2.001815 1.999041 -0.000856 0.002775
420 Si 2 2.001152 1.999283 -0.000435 0.001869
421 Si 2 2.000494 1.999721 -0.000215 0.000774
422 Si 2 2.000776 1.999646 -0.000422 0.001130
423 Si 2 2.001006 1.998834 0.000160 0.002172
424 Si 2 2.001111 1.999588 -0.000699 0.001523
425 Si 2 2.000452 1.999704 -0.000157 0.000748
426 Si 2 2.000338 1.999688 -0.000026 0.000650
427 Si 2 2.000540 1.999185 0.000275 0.001356
428 Si 2 2.000284 1.999801 -0.000085 0.000483
429 Si 2 2.000182 2.000025 -0.000207 0.000156
430 Si 2 2.000193 1.999961 -0.000154 0.000232
431 Si 2 2.000380 1.999569 0.000051 0.000811
432 Si 2 2.000817 1.999686 -0.000504 0.001131
433 Si 2 2.000850 1.999371 -0.000221 0.001479
434 Si 2 2.000611 1.999405 -0.000016 0.001205
435 Si 2 2.000847 1.999484 -0.000331 0.001364
436 Si 2 2.000348 1.999608 0.000044 0.000740
437 Si 2 2.000951 1.999533 -0.000484 0.001419
438 Si 2 2.000913 1.999327 -0.000240 0.001586
439 Si 2 2.000596 1.999043 0.000360 0.001553
440 Si 2 2.001010 1.999377 -0.000386 0.001633
441 Si 2 2.001858 1.998853 -0.000711 0.003005
442 Si 2 2.001570 1.999023 -0.000593 0.002547
443 Si 2 2.001434 1.999368 -0.000802 0.002067
444 Si 2 2.000637 1.999302 0.000061 0.001335
445 Si 2 2.001450 1.998937 -0.000386 0.002513
446 Si 2 2.001526 1.998318 0.000156 0.003208
447 Si 2 2.001443 1.998410 0.000148 0.003033
448 Si 2 2.001392 1.998965 -0.000357 0.002427
449 Si 2 2.001037 1.999428 -0.000466 0.001609
450 Si 2 2.000493 1.999403 0.000105 0.001090
451 Si 2 2.001206 1.999047 -0.000253 0.002159
452 Si 2 2.001167 1.999475 -0.000642 0.001692
453 Si 2 2.000277 1.999724 -0.000001 0.000552
454 Si 2 2.000191 1.999216 0.000593 0.000974
455 Si 2 2.000968 1.999181 -0.000149 0.001787
456 Si 2 2.001344 1.999631 -0.000975 0.001713
457 Si 2 2.000361 1.999856 -0.000217 0.000505
458 Si 2 2.000121 1.999730 0.000149 0.000391
459 Si 2 2.000495 1.999685 -0.000180 0.000811
460 Si 2 2.000248 1.999832 -0.000080 0.000415
461 Si 2 2.000214 2.000120 -0.000334 0.000094
462 Si 2 2.000086 1.999769 0.000146 0.000317
463 Si 2 2.000229 1.999530 0.000240 0.000699
464 Si 2 2.000755 1.999795 -0.000550 0.000961
465 Si 2 2.000721 1.999417 -0.000139 0.001304
466 Si 2 2.000290 1.999475 0.000236 0.000815
467 Si 2 2.000616 1.999402 -0.000018 0.001214
468 Si 2 2.000192 1.999618 0.000191 0.000574
469 Si 2 2.001052 1.999654 -0.000705 0.001398
470 Si 2 2.000909 1.999305 -0.000213 0.001604
471 Si 2 2.000602 1.999168 0.000229 0.001434
472 Si 2 2.000756 1.999023 0.000221 0.001733
473 Si 2 2.001619 1.998958 -0.000577 0.002662
474 Si 2 2.000841 1.999160 -0.000001 0.001680
475 Si 2 2.000945 1.999272 -0.000217 0.001673
476 Si 2 2.000146 1.999115 0.000739 0.001031
477 Si 2 2.001464 1.999310 -0.000775 0.002154
478 Si 2 2.001254 1.998687 0.000059 0.002567
479 Si 2 2.001552 1.998824 -0.000376 0.002728
480 Si 2 2.001560 1.999089 -0.000648 0.002471
481 Si 2 2.000550 1.998742 0.000708 0.001808
482 Si 2 2.000523 1.999453 0.000023 0.001070
483 Si 2 2.002850 1.999870 -0.002720 0.002980
484 Si 2 2.002180 1.999836 -0.002016 0.002343
485 Si 2 2.000510 1.999309 0.000181 0.001201
486 Si 2 2.000130 1.999066 0.000804 0.001063
487 Si 2 2.002931 2.000321 -0.003252 0.002609
488 Si 2 2.002558 2.000073 -0.002631 0.002485
489 Si 2 2.000365 1.999717 -0.000081 0.000648
490 Si 2 2.000191 1.999854 -0.000045 0.000336
491 Si 2 2.000908 1.999691 -0.000599 0.001218
492 Si 2 2.000352 1.999760 -0.000112 0.000592
493 Si 2 2.000469 1.999791 -0.000260 0.000677
494 Si 2 1.999965 1.999729 0.000307 0.000236
495 Si 2 2.000321 1.999369 0.000310 0.000951
496 Si 2 2.000642 1.999483 -0.000125 0.001159
497 Si 2 2.000715 1.999339 -0.000054 0.001375
498 Si 2 2.000075 1.999360 0.000566 0.000715
499 Si 2 2.000735 1.999597 -0.000332 0.001138
500 Si 2 2.000108 1.999375 0.000517 0.000734
501 Si 2 2.001413 1.999462 -0.000874 0.001951
502 Si 2 2.000984 1.999379 -0.000363 0.001605
503 Si 2 2.000710 1.999210 0.000081 0.001500
504 Si 2 2.001073 1.999300 -0.000373 0.001774
505 Si 2 2.001491 1.998693 -0.000184 0.002797
506 Si 2 2.000405 1.998386 0.001209 0.002020
507 Si 2 2.000832 1.998466 0.000702 0.002366
508 Si 2 1.999633 1.998211 0.002156 0.001422
509 Si 2 2.002365 1.999430 -0.001795 0.002935
510 Si 2 2.001868 1.999297 -0.001166 0.002571
511 Si 2 2.002299 1.999116 -0.001415 0.003183
512 Si 2 1.992139 1.985070 0.022791 0.007068
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.537 0.007 -0.080
2 Si 2 4.000 2.003 1.999 0.003 -0.002
3 Si 2 4.000 2.002 2.000 0.003 -0.002
4 Si 2 4.000 2.002 1.999 0.003 -0.001
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.004 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.001 1.999 0.001 -0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 2.000 0.001 -0.001
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.001 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 0.000
16 Si 2 4.000 2.001 1.999 0.001 -0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.001
25 Si 2 4.000 2.002 1.999 0.003 -0.001
26 Si 2 4.000 1.973 1.968 0.005 0.060
27 Si 2 4.000 2.001 1.999 0.003 0.000
28 Si 2 4.000 2.001 1.998 0.003 0.001
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.003
31 Si 2 4.000 2.003 1.999 0.004 -0.002
32 Si 2 4.000 2.001 1.998 0.003 0.001
33 Si 2 4.000 2.002 1.999 0.003 -0.001
34 Si 2 4.000 2.002 1.999 0.002 -0.001
35 Si 2 4.000 2.002 1.999 0.002 -0.001
36 Si 2 4.000 2.001 1.999 0.003 -0.000
37 Si 2 4.000 2.000 1.999 0.001 0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.000
39 Si 2 4.000 2.001 1.999 0.003 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.001 1.999 0.001 0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.000
43 Si 2 4.000 2.001 2.000 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.002 0.000
45 Si 2 4.000 2.000 1.999 0.001 0.000
46 Si 2 4.000 2.001 2.000 0.001 -0.001
47 Si 2 4.000 2.001 1.999 0.001 -0.000
48 Si 2 4.000 2.001 1.999 0.001 -0.000
49 Si 2 4.000 2.001 1.999 0.001 -0.000
50 Si 2 4.000 2.001 1.999 0.003 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 -0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.002 1.999 0.003 -0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.000
59 Si 2 4.000 2.001 1.999 0.003 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.003 1.999 0.003 -0.002
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 -0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 1.999 0.002 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 1.999 0.003 -0.000
69 Si 2 4.000 2.000 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.002 1.999 0.003 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.000 2.000 0.001 -0.000
74 Si 2 4.000 2.001 1.999 0.001 -0.000
75 Si 2 4.000 2.000 2.000 0.001 -0.000
76 Si 2 4.000 2.001 1.999 0.002 0.000
77 Si 2 4.000 2.000 2.000 0.001 0.000
78 Si 2 4.000 2.001 2.000 0.001 -0.000
79 Si 2 4.000 2.001 2.000 0.001 -0.000
80 Si 2 4.000 2.000 2.000 0.001 -0.000
81 Si 2 4.000 2.001 1.999 0.001 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.000
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.002 0.000
85 Si 2 4.000 2.001 1.999 0.002 -0.000
86 Si 2 4.000 2.002 1.999 0.002 -0.001
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 1.999 0.003 -0.000
91 Si 2 4.000 2.002 1.999 0.003 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.002 1.999 0.003 -0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.001
98 Si 2 4.000 2.001 1.999 0.003 0.000
99 Si 2 4.000 2.002 1.998 0.004 -0.000
100 Si 2 4.000 1.975 1.966 0.008 0.059
101 Si 2 4.000 2.002 2.000 0.002 -0.002
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.004 1.999 0.005 -0.002
104 Si 2 4.000 2.001 1.998 0.002 0.001
105 Si 2 4.000 2.000 1.999 0.001 0.000
106 Si 2 4.000 2.001 1.999 0.002 -0.000
107 Si 2 4.000 2.000 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.002 0.000
109 Si 2 4.000 2.001 2.000 0.001 -0.000
110 Si 2 4.000 2.001 2.000 0.001 -0.000
111 Si 2 4.000 2.002 2.000 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.001 0.000
113 Si 2 4.000 2.001 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.001 -0.000
116 Si 2 4.000 2.001 1.999 0.002 0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.001
118 Si 2 4.000 2.001 1.999 0.002 -0.001
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.002 1.998 0.003 -0.000
122 Si 2 4.000 2.003 1.999 0.004 -0.002
123 Si 2 4.000 2.002 1.999 0.002 -0.001
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.998 0.004 -0.001
127 Si 2 4.000 2.002 1.998 0.004 -0.000
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.998 0.004 -0.001
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.998 0.003 0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.998 0.003 0.000
138 Si 2 4.000 2.001 2.000 0.001 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.000 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.001 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.000
146 Si 2 4.000 2.002 1.999 0.003 -0.001
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.002 1.999 0.002 -0.001
151 Si 2 4.000 2.001 1.999 0.002 -0.001
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.005 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.001
157 Si 2 4.000 2.003 1.999 0.004 -0.002
158 Si 2 4.000 2.002 1.999 0.003 -0.001
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.003 0.000
161 Si 2 4.000 2.002 1.998 0.003 -0.000
162 Si 2 4.000 2.001 1.999 0.002 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.001
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.000 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 1.999 0.001 -0.000
176 Si 2 4.000 2.001 1.999 0.001 -0.000
177 Si 2 4.000 2.002 1.999 0.003 -0.001
178 Si 2 4.000 2.001 1.999 0.002 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.002 1.999 0.002 -0.001
183 Si 2 4.000 2.001 1.999 0.002 -0.000
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.998 0.004 -0.001
186 Si 2 4.000 2.002 1.999 0.003 -0.000
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.004 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.001
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.003 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.002 1.999 0.003 -0.000
196 Si 2 4.000 2.001 1.999 0.003 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.001
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.000
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 2.000 0.001 -0.000
207 Si 2 4.000 2.001 2.000 0.001 -0.001
208 Si 2 4.000 2.001 1.999 0.001 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 1.999 0.002 -0.000
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.000 1.999 0.001 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.001 1.999 0.002 -0.001
215 Si 2 4.000 2.001 2.000 0.001 -0.001
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.004 -0.001
218 Si 2 4.000 2.002 1.999 0.003 -0.000
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.998 0.004 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.001
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.003 -0.000
225 Si 2 4.000 2.003 1.998 0.005 -0.000
226 Si 2 4.000 2.001 1.999 0.002 -0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 2.000 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.001
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 2.000 0.001 -0.000
239 Si 2 4.000 2.001 2.000 0.001 -0.001
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.000 1.999 0.001 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.001 1.999 0.002 -0.001
247 Si 2 4.000 2.001 2.000 0.002 -0.001
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.998 0.004 -0.000
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 -0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.001
254 Si 2 4.000 2.002 1.999 0.003 -0.001
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.003 0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 2.000 0.002 -0.001
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.001
261 Si 2 4.000 2.001 1.999 0.001 0.000
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.002 1.999 0.002 -0.001
264 Si 2 4.000 2.000 1.999 0.001 0.000
265 Si 2 4.000 2.000 1.999 0.001 0.000
266 Si 2 4.000 2.001 2.000 0.001 -0.001
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.001 2.000 0.001 -0.000
269 Si 2 4.000 2.000 1.999 0.001 0.000
270 Si 2 4.000 2.000 2.000 0.001 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.002 0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.001
275 Si 2 4.000 2.000 1.999 0.001 0.000
276 Si 2 4.000 2.001 1.999 0.001 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 1.999 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.002 0.000
281 Si 2 4.000 2.002 1.999 0.003 -0.000
282 Si 2 4.000 2.002 1.999 0.002 -0.001
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.001
285 Si 2 4.000 2.001 1.999 0.003 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.002 1.999 0.003 -0.000
288 Si 2 4.000 2.002 1.999 0.003 -0.000
289 Si 2 4.000 2.001 1.999 0.002 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 -0.000
292 Si 2 4.000 2.002 1.999 0.002 -0.001
293 Si 2 4.000 2.001 1.999 0.001 0.000
294 Si 2 4.000 2.001 2.000 0.001 -0.000
295 Si 2 4.000 2.002 1.999 0.003 -0.000
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.000 2.000 0.001 -0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 1.999 0.001 0.000
300 Si 2 4.000 2.001 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.001 0.000
302 Si 2 4.000 2.000 2.000 0.000 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 -0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.000 1.999 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.001 -0.000
311 Si 2 4.000 2.001 1.999 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.002 0.000
313 Si 2 4.000 2.002 1.999 0.003 -0.000
314 Si 2 4.000 2.002 1.999 0.002 -0.001
315 Si 2 4.000 2.001 1.999 0.002 0.000
316 Si 2 4.000 2.001 1.999 0.002 -0.000
317 Si 2 4.000 2.001 1.999 0.003 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.002 0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.001
325 Si 2 4.000 2.001 1.999 0.001 0.000
326 Si 2 4.000 2.000 2.000 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 2.000 0.001 -0.000
329 Si 2 4.000 2.000 2.000 0.001 0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.000 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.000 0.000
334 Si 2 4.000 2.000 2.000 0.000 -0.000
335 Si 2 4.000 2.000 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 0.000
337 Si 2 4.000 2.001 1.999 0.001 0.000
338 Si 2 4.000 2.001 1.999 0.001 -0.000
339 Si 2 4.000 2.000 1.999 0.001 0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.001 -0.000
343 Si 2 4.000 2.001 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.003 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.001 1.999 0.002 0.000
348 Si 2 4.000 2.001 1.999 0.002 -0.000
349 Si 2 4.000 2.002 1.999 0.003 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.001 1.999 0.002 0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.001
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 1.999 0.001 0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.001
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.000 1.999 0.001 0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 0.000
364 Si 2 4.000 2.001 2.000 0.001 -0.000
365 Si 2 4.000 2.000 2.000 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.000 0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.001 1.999 0.001 0.000
370 Si 2 4.000 2.001 2.000 0.001 -0.001
371 Si 2 4.000 2.000 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.001 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.001
377 Si 2 4.000 2.001 1.999 0.003 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.000 1.999 0.001 0.001
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.002 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.000 1.999 0.001 0.000
387 Si 2 4.000 1.974 1.967 0.007 0.059
388 Si 2 4.000 2.002 1.998 0.004 -0.000
389 Si 2 4.000 2.001 2.000 0.002 -0.001
390 Si 2 4.000 2.002 2.000 0.002 -0.002
391 Si 2 4.000 2.003 1.999 0.004 -0.002
392 Si 2 4.000 2.001 1.999 0.003 0.000
393 Si 2 4.000 2.000 1.999 0.001 0.000
394 Si 2 4.000 2.000 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.001 -0.000
396 Si 2 4.000 2.000 1.999 0.001 0.000
397 Si 2 4.000 2.001 2.000 0.001 -0.000
398 Si 2 4.000 2.000 2.000 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.001 -0.000
401 Si 2 4.000 2.001 1.999 0.001 -0.000
402 Si 2 4.000 2.001 2.000 0.001 -0.001
403 Si 2 4.000 2.001 1.999 0.001 -0.000
404 Si 2 4.000 2.001 2.000 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 1.999 0.001 0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.002 -0.001
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.999 0.003 0.000
416 Si 2 4.000 2.002 1.999 0.004 -0.001
417 Si 2 4.000 2.002 1.999 0.003 -0.000
418 Si 2 4.000 2.001 1.999 0.001 0.000
419 Si 2 4.000 2.001 1.999 0.003 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.001
421 Si 2 4.000 2.001 2.000 0.001 -0.000
422 Si 2 4.000 2.002 2.000 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 0.000
424 Si 2 4.000 2.001 2.000 0.001 -0.000
425 Si 2 4.000 2.000 2.000 0.001 -0.000
426 Si 2 4.000 2.000 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.001 0.000
428 Si 2 4.000 2.000 2.000 0.000 -0.000
429 Si 2 4.000 2.000 2.000 0.000 -0.000
430 Si 2 4.000 2.000 2.000 0.001 -0.000
431 Si 2 4.000 2.000 2.000 0.001 0.000
432 Si 2 4.000 2.001 2.000 0.001 -0.000
433 Si 2 4.000 2.001 2.000 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.001 -0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.001 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.000 1.999 0.001 0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.003 -0.000
442 Si 2 4.000 2.002 1.999 0.002 -0.001
443 Si 2 4.000 2.002 1.999 0.002 -0.001
444 Si 2 4.000 2.001 1.999 0.002 -0.001
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.003 0.000
448 Si 2 4.000 2.001 1.999 0.002 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 2.000 0.002 -0.001
453 Si 2 4.000 2.000 2.000 0.001 -0.000
454 Si 2 4.000 2.001 1.999 0.001 0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.001 2.000 0.002 -0.001
457 Si 2 4.000 2.000 2.000 0.001 -0.000
458 Si 2 4.000 2.000 2.000 0.000 0.000
459 Si 2 4.000 2.000 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.000 -0.000
461 Si 2 4.000 2.000 2.000 0.000 -0.000
462 Si 2 4.000 2.000 2.000 0.000 0.000
463 Si 2 4.000 2.000 2.000 0.001 0.000
464 Si 2 4.000 2.001 2.000 0.001 -0.000
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.000 1.999 0.001 0.000
467 Si 2 4.000 2.001 1.999 0.001 -0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 2.000 0.001 -0.001
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 1.999 0.001 0.000
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.001
474 Si 2 4.000 2.001 1.999 0.002 0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.001 1.999 0.003 -0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.001 2.000 0.001 -0.000
483 Si 2 4.000 2.002 1.999 0.003 -0.002
484 Si 2 4.000 2.002 2.000 0.002 -0.002
485 Si 2 4.000 2.001 1.999 0.001 0.000
486 Si 2 4.000 2.000 1.999 0.001 0.000
487 Si 2 4.000 2.002 2.000 0.003 -0.002
488 Si 2 4.000 2.002 2.000 0.002 -0.001
489 Si 2 4.000 2.000 2.000 0.001 0.000
490 Si 2 4.000 2.000 2.000 0.000 -0.000
491 Si 2 4.000 2.001 2.000 0.001 -0.001
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.000 2.000 0.001 -0.000
494 Si 2 4.000 2.000 2.000 0.000 0.000
495 Si 2 4.000 2.000 1.999 0.001 0.000
496 Si 2 4.000 2.001 1.999 0.001 -0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.000 1.999 0.001 0.000
499 Si 2 4.000 2.001 1.999 0.001 -0.000
500 Si 2 4.000 2.001 2.000 0.001 -0.000
501 Si 2 4.000 2.001 2.000 0.002 -0.001
502 Si 2 4.000 2.001 1.999 0.001 -0.000
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.000
507 Si 2 4.000 2.001 1.998 0.003 0.000
508 Si 2 4.000 2.001 1.999 0.002 0.000
509 Si 2 4.000 2.002 1.999 0.003 -0.002
510 Si 2 4.000 2.002 1.999 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.973 1.967 0.006 0.060
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -16.77781879 Y= -4.37639098 Z= 11.69373930 Total= 20.91390781
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27377242 -0.24644198 -0.23745197 -0.23743638
-0.23742832 -0.23697273 -0.23697059 -0.23512316
-0.22814979 -0.22814000 -0.22813327 -0.22752074
-0.22750954 -0.22749898 -0.22717782 -0.22716729
-0.22715876 -0.22715402 -0.22714972 -0.22353441
-0.21819657 -0.21818880 -0.21817857 -0.21799072
-0.21798162 -0.21797905 -0.21794274 -0.21482255
-0.20797541 -0.20796348 -0.20795236 -0.20771491
-0.20770170 -0.20595998 -0.19994439 -0.19992149
-0.19990730 -0.19897360 -0.19896879 -0.19894367
-0.19894094 -0.19892001 -0.19862272 -0.19860715
-0.19860117 -0.19848765 -0.19846674 -0.19845471
-0.19835600 -0.19834422 -0.19832635 -0.19824551
-0.19822770 -0.19815836 -0.19813436 -0.19810890
-0.19806647 -0.19449466 -0.19118097 -0.19115615
-0.19113502 -0.19075460 -0.19073196 -0.19072835
-0.19055320 -0.19010335 -0.19008979 -0.19007688
-0.19007150 -0.19006080 -0.19004638 -0.19004162
-0.19003403 -0.19002139 -0.19002008 -0.18998250
-0.18997934 -0.18996900 -0.18996164 -0.18995296
-0.18994545 -0.18169787 -0.17313030 -0.17307637
-0.17299472 -0.17256398 -0.17255587 -0.17250591
-0.17247077 -0.17245090 -0.17244814 -0.17232915
-0.17231549 -0.17069010 -0.16910609 -0.16904373
-0.16899119 -0.16777527 -0.16776952 -0.16775567
-0.16766498 -0.16759133 -0.16756836 -0.16754258
-0.16752157 -0.16751090 -0.16745824 -0.16744627
-0.16744061 -0.16729675 -0.16728780 -0.16726239
-0.16725301 -0.16724432 -0.16722657 -0.16715298
-0.16714897 -0.16311345 -0.16179863 -0.16175471
-0.16168538 -0.16106224 -0.15999078 -0.15998234
-0.15995838 -0.15969365 -0.15967853 -0.15719813
-0.15378640 -0.15375951 -0.15372444 -0.15287723
-0.15286787 -0.15238367 -0.15237067 -0.15236335
-0.15235480 -0.15234669 -0.15234273 -0.15224476
-0.15223764 -0.15222698 -0.15222175 -0.15221172
-0.15219464 -0.15188767 -0.15187682 -0.15187423
-0.15184783 -0.15184157 -0.15182480 -0.14962404
-0.14838276 -0.14834880 -0.14831346 -0.14780940
-0.14779425 -0.14776576 -0.14775506 -0.14774042
-0.14769004 -0.14768624 -0.14767198 -0.14762094
-0.14761204 -0.14760060 -0.14758526 -0.14758233
-0.14757130 -0.14755193 -0.14754363 -0.14752494
-0.14751102 -0.14750789 -0.14747175 -0.14401836
-0.14296902 -0.14294082 -0.14291851 -0.14238200
-0.14236013 -0.14234549 -0.14218200 -0.14216532
-0.14214127 -0.14213979 -0.14211949 -0.14189795
-0.14188069 -0.14185531 -0.14183040 -0.14181284
-0.14179859 -0.14178731 -0.14177851 -0.14170522
-0.14168437 -0.14165671 -0.14164773 -0.13528251
-0.13389788 -0.13386492 -0.13383839 -0.13344920
-0.13343574 -0.13342090 -0.13312081 -0.13310829
-0.13307052 -0.13302918 -0.13302640 -0.13291204
-0.13288118 -0.13287831 -0.13281595 -0.13280845
-0.13270765 -0.13269786 -0.13267859 -0.13266879
-0.13266446 -0.13265238 -0.13263120 -0.11368140
-0.11107146 -0.11106149 -0.11105940 -0.11066525
-0.11064901 -0.11063663 -0.11056104 -0.11054513
-0.11047918 -0.11047151 -0.11046104 -0.10110311
-0.09654842 -0.09649410 -0.09640777 -0.09575768
-0.09571713 -0.09429454 -0.09359325 -0.09357997
-0.09353111 -0.09290752 -0.09288625 -0.09272062
-0.09270330 -0.09267894 -0.09256406 -0.09255037
-0.09252980 -0.09249578 -0.09247472 -0.09245854
-0.09240627 -0.09239089 -0.09238247 -0.09221629
-0.09217840 -0.09215613 -0.09213432 -0.09211456
-0.09208993 -0.08990012 -0.08957789 -0.08956445
-0.08951191 -0.08937562 -0.08934565 -0.08933843
-0.08931598 -0.08928496 -0.08928025 -0.08925407
-0.08923814 -0.07651033 -0.07448734 -0.07448341
-0.07448215 -0.07383906 -0.07382693 -0.07379782
-0.07378161 -0.07376419 -0.07369569 -0.07367874
-0.07366627 -0.06640040 -0.06500885 -0.06496148
-0.06490027 -0.06224561 -0.06003754 -0.06001720
-0.05997094 -0.05790537 -0.05788280 -0.05786586
-0.05782122 -0.05781319 -0.05779812 -0.05764667
-0.05763941 -0.05731216 -0.05730085 -0.05725890
-0.05723823 -0.05723537 -0.05722927 -0.05720423
-0.05719175 -0.05712763 -0.05710535 -0.05708428
-0.05703451 -0.05311120 -0.05125649 -0.05123967
-0.05122507 -0.05007756 -0.05004908 -0.05003150
-0.04981253 -0.04981003 -0.04965103 -0.04963677
-0.04962749 -0.04960252 -0.04959547 -0.04957945
-0.04942513 -0.04942211 -0.04931245 -0.04930175
-0.04928622 -0.04928437 -0.04927529 -0.04926353
-0.04924720 -0.04575138 -0.04522564 -0.04519670
-0.04516062 -0.04322568 -0.04319835 -0.04318605
-0.04294447 -0.04294259 -0.04292893 -0.04291097
-0.04286789 -0.04285169 -0.04284781 -0.04283316
-0.04282787 -0.04274935 -0.04273598 -0.04267011
-0.04266560 -0.04264243 -0.04262120 -0.04260974
-0.04260585 -0.04239714 -0.04232790 -0.04232028
-0.04230316 -0.04229036 -0.04228370 -0.04226460
-0.04223692 -0.04217181 -0.04215834 -0.04214404
-0.04212574 -0.04212241 -0.04210096 -0.04209930
-0.04208900 -0.04205218 -0.04204480 -0.04200988
-0.04200686 -0.04199815 -0.04198479 -0.04195671
-0.04194549 -0.03037872 -0.02892602 -0.02891652
-0.02891263 -0.02807594 -0.02804940 -0.02754798
-0.02752659 -0.02752281 -0.02746037 -0.02745639
-0.02745005 -0.02739059 -0.02738527 -0.02738157
-0.02735445 -0.02734724 -0.02733057 -0.02712987
-0.02711316 -0.02709859 -0.02709636 -0.02709227
-0.02706789 -0.01978578 -0.01958552 -0.01957234
-0.01956999 -0.01945724 -0.01943426 -0.01116451
-0.01054240 -0.01052478 -0.01050314 -0.00970744
-0.00970520 -0.00968907 -0.00968304 -0.00965901
-0.00965473 -0.00963648 -0.00962861 -0.00412893
-0.00406106 -0.00403636 -0.00402142 -0.00286549
-0.00283990 -0.00282908 -0.00266395 -0.00216882
-0.00215798 -0.00213999 -0.00213127 -0.00212848
-0.00212104 -0.00209054 -0.00208596 -0.00207723
-0.00207190 -0.00203567 -0.00203364 -0.00202935
-0.00202636 -0.00201441 -0.00200262 0.02614449
0.02618996 0.02622736 0.03026931 0.03324415
0.03326186 0.03329025 0.03366029 0.03367886
0.03378507 0.03379337 0.03385836 0.03386412
0.03387781 0.03392783 0.03393464 0.03394828
0.03414390 0.03416066 0.03416501 0.03423269
0.03424574 0.03425378 0.03427382 0.03428122
0.03428580 0.03430959 0.03431241 0.03432503
0.03433203 0.03434319 0.03438175 0.03439596
0.03440916 0.03441583 0.03446897 0.03610313
0.03611088 0.03612097 0.03665404 0.03667614
0.03692896 0.03693342 0.03694032 0.03699896
0.03700212 0.03700573 0.03705442 0.03724490
0.03731431 0.03732465 0.03732754 0.03735037
0.03735214 0.03735821 0.03748222 0.03748411
0.03751225 0.03751566 0.03752073 0.04617353
0.04618862 0.04620571 0.04701600 0.04747713
0.04749146 0.04750968 0.04759226 0.04892790
0.04893744 0.04894569 0.05070791 0.05071788
0.05084488 0.05084788 0.05086775 0.05086840
0.05087561 0.05088660 0.05094388 0.05317419
0.05318354 0.05318709 0.05430062 0.05444904
0.05445562 0.05445849 0.05448119 0.05449187
0.05455930 0.05457057 0.05459385 0.05787430
0.05789096 0.05791027 0.06045709 0.06174684
0.06176378 0.06186045 0.06187225 0.06188577
0.06223580 0.06224848 0.06230784 0.06232938
0.06233757 0.06234153 0.06235211 0.06235661
0.06235949 0.06237482 0.06237573 0.06239310
0.06241275 0.06242259 0.06245095 0.06250851
0.06252060 0.06253943 0.06254520 0.06255399
0.06256623 0.06428671 0.06429721 0.06431211
0.06510727 0.06528279 0.06530317 0.06535549
0.06536206 0.06539113 0.06542954 0.06544192
0.06546216 0.06557063 0.06558011 0.06559547
0.06560142 0.06563839 0.06565612 0.06567952
0.06569058 0.06570414 0.06574441 0.06574632
0.06579699 0.06604709 0.06605970 0.06607709
0.06624813 0.06625611 0.06626507 0.06679316
0.06680828 0.06681499 0.06683288 0.06683925
0.06688540 0.06697483 0.06698536 0.06700475
0.06700782 0.06702784 0.06705069 0.06722337
0.06723572 0.06724852 0.06728033 0.06728685
0.06729591 0.06867542 0.06867908 0.06868890
0.06889007 0.06890628 0.06890943 0.06892081
0.06892916 0.06893798 0.06895302 0.06896013
0.06897327 0.06897714 0.06899057 0.06899993
0.06900888 0.06901073 0.06901807 0.06909432
0.06910087 0.06910432 0.06911140 0.06912117
0.06914469 0.08354310 0.08357030 0.08359892
0.08750141 0.08752563 0.08754280 0.08840128
0.08841167 0.08844475 0.09066965 0.09068188
0.09068587 0.09071952 0.09073020 0.09075406
0.09075777 0.09076740 0.09084308 0.09092179
0.09093153 0.09095808 0.09097363 0.09101616
0.09102028 0.09105014 0.09113623 0.09116426
0.09118683 0.09119815 0.09120612 0.09132621
0.09175586 0.09176474 0.09177890 0.09213479
0.09213843 0.09214490 0.09232425 0.09245635
0.09246386 0.09247234 0.09256034 0.09256885
0.09286797 0.09287014 0.09287951 0.09288258
0.09288475 0.09289528 0.09295583 0.09296340
0.09297209 0.09301437 0.09302435 0.09303971
0.09304324 0.09305540 0.09314709 0.09319549
0.09321679 0.09321742 0.09325406 0.09326208
0.09332964 0.09334133 0.09335720 0.09545288
0.09546173 0.09547817 0.09653458 0.09654976
0.09655340 0.09676243 0.09677221 0.09677915
0.09678714 0.09679156 0.09679713 0.09690733
0.09691907 0.09692191 0.09693227 0.09694267
0.09694419 0.09697532 0.09703922 0.09704810
0.09741895 0.09742723 0.09744102 0.09755327
0.09756657 0.09757620 0.09769295 0.09769892
0.09771389 0.09772238 0.09773178 0.09774652
0.09775097 0.09776378 0.09777511 0.10058189
0.10059690 0.10063902 0.10113061 0.10139235
0.10143019 0.10147230 0.10149860 0.10152404
0.10164532 0.10166683 0.10169634 0.10182125
0.10183763 0.10185546 0.10185688 0.10189755
0.10190993 0.10193687 0.10194612 0.10206395
0.10212753 0.10217230 0.10218542 0.10306714
0.10307625 0.10310659 0.10324108 0.10325383
0.10325524 0.10331669 0.10335473 0.10336511
0.10337540 0.10338091 0.10339005 0.10939804
0.10943936 0.10945330 0.11095273 0.11098201
0.11098275 0.11111247 0.11118438 0.11119045
0.11127358 0.11129133 0.11130095 0.11132242
0.11133132 0.11134203 0.11134830 0.11135494
0.11136986 0.11139847 0.11140670 0.11147064
0.11149263 0.11149759 0.11153080 0.11285135
0.11286108 0.11289334 0.11304712 0.11306352
0.11307607 0.11309141 0.11310476 0.11314255
0.11318681 0.11319885 0.11320336 0.11320651
0.11321314 0.11322155 0.11322434 0.11322838
0.11323117 0.11323567 0.11324058 0.11324413
0.11325082 0.11325476 0.11326142 0.12122970
0.12124462 0.12126650 0.12264200 0.12267888
0.12271173 0.12276551 0.12280806 0.12281728
0.12288401 0.12292080 0.12293101 0.12382582
0.12383213 0.12385636 0.12396790 0.12440182
0.12442589 0.12464408 0.12465793 0.12467091
0.12476208 0.12476974 0.12478111 0.12479404
0.12480310 0.12481540 0.12481803 0.12483536
0.12490982 0.12491555 0.12492619 0.12493520
0.12496034 0.12496669 0.12497452 0.13090813
0.13092081 0.13094340 0.13223652 0.13223884
0.13224515 0.13231019 0.13246067 0.13246445
0.13247211 0.13261668 0.13262064 0.13336370
0.13338427 0.13341288 0.13379674 0.13381067
0.13381334 0.13387257 0.13389168 0.13390693
0.13391500 0.13394986 0.13398113 0.13399787
0.13401696 0.13403139 0.13403550 0.13416985
0.13419870 0.13423569 0.13423971 0.13426243
0.13426909 0.13428591 0.13434534 0.13823231
0.13825450 0.13826898 0.13924471 0.13925887
0.13949511 0.13950030 0.13951557 0.13960065
0.13968845 0.13970864 0.13972138 0.13983109
0.13983531 0.13984983 0.13986100 0.13988559
0.13989374 0.13991339 0.14006624 0.14007376
0.14008921 0.14011516 0.14012132 0.14201905
0.14226198 0.14226667 0.14228425 0.14265291
0.14266343 0.14293316 0.14296956 0.14302112
0.14329469 0.14334136 0.14336194 0.14342377
0.14344632 0.14346461 0.14354374 0.14359152
0.14360452 0.14510461 0.14513459 0.14518721
0.14534054 0.14541022 0.14542200 0.14545354
0.14548042 0.14586685 0.14586801 0.14588669
0.14591332 0.14592416 0.14594197 0.14595991
0.14599403 0.14600617 0.14601298 0.14602982
0.14604725 0.14618763 0.14625155 0.14628330
0.14630697 0.14831562 0.14833561 0.14838991
0.14841243 0.14844322 0.14846460 0.14850596
0.14855377 0.16095418 0.16097595 0.16099233
0.16226224 0.16228121 0.16229102 0.16250331
0.16251188 0.16253182 0.16283872 0.16284694
0.16286563 0.16396716 0.16398725 0.16401313
0.16418777 0.16420270 0.16429102 0.16430861
0.16432134 0.16432880 0.16433654 0.16434174
0.16434908 0.16436515 0.16436814 0.16438762
0.16439233 0.18043309 0.18045121 0.18047194
0.18111897 0.18112273 0.18133631 0.18133719
0.18134514 0.18154888 0.18156283 0.18158613
0.18170821 0.19176152 0.19185852 0.19207980
0.21739680
Fermi Energy [eV] : 5.915668
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27355182 -0.24636870 -0.23737323 -0.23735942
-0.23734740 -0.23689963 -0.23689625 -0.23504941
-0.22806751 -0.22806072 -0.22804931 -0.22744505
-0.22743743 -0.22742283 -0.22710551 -0.22709447
-0.22708695 -0.22708159 -0.22707582 -0.22345668
-0.21812046 -0.21811521 -0.21810273 -0.21791785
-0.21790697 -0.21790536 -0.21787145 -0.21473801
-0.20789572 -0.20787762 -0.20787399 -0.20763956
-0.20762861 -0.20589086 -0.19985568 -0.19983192
-0.19982449 -0.19890016 -0.19889421 -0.19886601
-0.19886156 -0.19884122 -0.19855049 -0.19853101
-0.19852829 -0.19841402 -0.19839487 -0.19838483
-0.19828895 -0.19827802 -0.19825907 -0.19817013
-0.19815443 -0.19808464 -0.19806399 -0.19804454
-0.19800265 -0.19442650 -0.19110103 -0.19107752
-0.19106228 -0.19068068 -0.19066103 -0.19065581
-0.19047923 -0.19003061 -0.19001917 -0.19000630
-0.19000097 -0.18998730 -0.18997677 -0.18997016
-0.18996618 -0.18995329 -0.18994958 -0.18991713
-0.18991252 -0.18990591 -0.18989622 -0.18988662
-0.18987878 -0.18161238 -0.17304669 -0.17299541
-0.17291532 -0.17248776 -0.17248531 -0.17243672
-0.17240222 -0.17237748 -0.17237512 -0.17226215
-0.17224887 -0.17062463 -0.16902595 -0.16897159
-0.16890959 -0.16771309 -0.16770313 -0.16769487
-0.16759939 -0.16752897 -0.16750374 -0.16747568
-0.16745495 -0.16744162 -0.16738917 -0.16737969
-0.16737668 -0.16723551 -0.16722470 -0.16720155
-0.16718864 -0.16717893 -0.16716623 -0.16708994
-0.16708563 -0.16304412 -0.16173494 -0.16170287
-0.16162284 -0.16098876 -0.15991196 -0.15989516
-0.15988016 -0.15963516 -0.15960389 -0.15713030
-0.15370559 -0.15366973 -0.15363722 -0.15281562
-0.15279447 -0.15232313 -0.15229983 -0.15229674
-0.15228526 -0.15227672 -0.15226558 -0.15217621
-0.15217019 -0.15215712 -0.15215446 -0.15214162
-0.15212564 -0.15182187 -0.15181395 -0.15181145
-0.15177886 -0.15177090 -0.15176472 -0.14956567
-0.14830987 -0.14827714 -0.14823749 -0.14774833
-0.14772858 -0.14770394 -0.14769598 -0.14767680
-0.14762622 -0.14762490 -0.14760314 -0.14756015
-0.14755261 -0.14753796 -0.14752865 -0.14751626
-0.14750999 -0.14748655 -0.14748091 -0.14745661
-0.14744492 -0.14744315 -0.14740331 -0.14396224
-0.14290064 -0.14287904 -0.14285195 -0.14232509
-0.14229355 -0.14229077 -0.14212378 -0.14210350
-0.14208079 -0.14207715 -0.14205955 -0.14183920
-0.14182342 -0.14179403 -0.14176719 -0.14175250
-0.14174108 -0.14172759 -0.14171633 -0.14164613
-0.14161646 -0.14160232 -0.14158881 -0.13522267
-0.13382944 -0.13379481 -0.13377310 -0.13339058
-0.13337512 -0.13335995 -0.13305883 -0.13304845
-0.13300689 -0.13296709 -0.13296123 -0.13284662
-0.13282057 -0.13281424 -0.13276161 -0.13274910
-0.13264100 -0.13263865 -0.13261596 -0.13260974
-0.13260343 -0.13259164 -0.13257664 -0.11361111
-0.11100571 -0.11099515 -0.11099048 -0.11060813
-0.11059071 -0.11057958 -0.11050900 -0.11049232
-0.11041381 -0.11041116 -0.11040519 -0.10101182
-0.09648389 -0.09641696 -0.09630903 -0.09568996
-0.09564582 -0.09423220 -0.09353901 -0.09352269
-0.09347099 -0.09285591 -0.09282445 -0.09265742
-0.09264217 -0.09262005 -0.09250418 -0.09249874
-0.09247443 -0.09243388 -0.09240992 -0.09239065
-0.09233814 -0.09232710 -0.09232407 -0.09215210
-0.09211788 -0.09210476 -0.09207393 -0.09205180
-0.09203750 -0.08983780 -0.08952727 -0.08951420
-0.08945525 -0.08932464 -0.08929274 -0.08927960
-0.08925153 -0.08922854 -0.08921865 -0.08920634
-0.08918215 -0.07642378 -0.07442162 -0.07441754
-0.07441437 -0.07378340 -0.07376019 -0.07373320
-0.07371934 -0.07370839 -0.07363247 -0.07361360
-0.07360610 -0.06627925 -0.06489146 -0.06485144
-0.06483848 -0.06215281 -0.05993825 -0.05991452
-0.05990607 -0.05780327 -0.05778955 -0.05777888
-0.05774638 -0.05774005 -0.05773337 -0.05757644
-0.05756064 -0.05723108 -0.05721371 -0.05717841
-0.05716490 -0.05716164 -0.05715710 -0.05714153
-0.05713857 -0.05703976 -0.05702812 -0.05702248
-0.05698298 -0.05304072 -0.05119403 -0.05118577
-0.05116240 -0.05001651 -0.04999200 -0.04998271
-0.04975376 -0.04973487 -0.04959434 -0.04957522
-0.04957189 -0.04954254 -0.04953655 -0.04952758
-0.04936903 -0.04935915 -0.04924434 -0.04924137
-0.04923238 -0.04922268 -0.04921883 -0.04921506
-0.04919436 -0.04566704 -0.04514466 -0.04511527
-0.04510887 -0.04313748 -0.04312043 -0.04311668
-0.04286972 -0.04286155 -0.04285720 -0.04285414
-0.04279154 -0.04278166 -0.04277503 -0.04277074
-0.04276722 -0.04267623 -0.04266521 -0.04260231
-0.04259574 -0.04258758 -0.04255782 -0.04255018
-0.04253974 -0.04231524 -0.04225294 -0.04223718
-0.04223047 -0.04222687 -0.04221029 -0.04220883
-0.04216596 -0.04208114 -0.04207087 -0.04206549
-0.04205245 -0.04204828 -0.04203534 -0.04202790
-0.04201839 -0.04197023 -0.04196091 -0.04194366
-0.04194045 -0.04192637 -0.04192194 -0.04190632
-0.04188609 -0.03030957 -0.02886523 -0.02886025
-0.02885490 -0.02801488 -0.02799140 -0.02749578
-0.02747015 -0.02746888 -0.02740497 -0.02740021
-0.02739313 -0.02734398 -0.02733400 -0.02733210
-0.02729516 -0.02729081 -0.02726438 -0.02707642
-0.02705105 -0.02704761 -0.02704364 -0.02704321
-0.02701595 -0.01972627 -0.01953531 -0.01952384
-0.01951413 -0.01940481 -0.01937803 -0.01109369
-0.01047672 -0.01045910 -0.01045077 -0.00964087
-0.00963274 -0.00962613 -0.00962012 -0.00960886
-0.00960385 -0.00957350 -0.00957126 -0.00404522
-0.00398633 -0.00396343 -0.00395371 -0.00278579
-0.00276409 -0.00275560 -0.00258138 -0.00208660
-0.00207726 -0.00206253 -0.00205852 -0.00205573
-0.00204328 -0.00202902 -0.00202024 -0.00201524
-0.00200938 -0.00198009 -0.00197032 -0.00196587
-0.00195383 -0.00195068 -0.00193838 0.02629813
0.02633836 0.02640101 0.03034086 0.03332071
0.03334163 0.03335737 0.03372776 0.03374437
0.03387746 0.03391545 0.03392595 0.03393013
0.03395153 0.03399126 0.03399700 0.03400215
0.03420808 0.03422012 0.03422089 0.03428703
0.03430197 0.03430551 0.03435408 0.03437007
0.03437898 0.03438364 0.03439196 0.03440632
0.03442536 0.03442946 0.03445444 0.03446304
0.03446788 0.03450114 0.03451915 0.03618675
0.03620158 0.03620828 0.03675068 0.03676278
0.03701819 0.03702662 0.03704534 0.03708373
0.03709226 0.03709783 0.03715964 0.03733511
0.03740489 0.03742059 0.03742325 0.03743444
0.03744342 0.03745324 0.03757714 0.03759338
0.03759512 0.03759739 0.03761707 0.04625435
0.04626981 0.04628813 0.04708230 0.04755352
0.04756421 0.04757475 0.04766339 0.04902186
0.04902980 0.04903210 0.05079283 0.05080649
0.05094437 0.05095623 0.05096171 0.05096502
0.05096794 0.05097327 0.05102517 0.05326249
0.05327312 0.05328686 0.05439634 0.05453374
0.05454651 0.05455424 0.05456608 0.05458662
0.05465467 0.05466591 0.05467736 0.05796470
0.05797737 0.05801299 0.06053495 0.06182976
0.06186590 0.06194148 0.06195320 0.06198028
0.06230278 0.06231286 0.06238567 0.06240758
0.06241800 0.06242727 0.06243146 0.06244035
0.06244607 0.06244864 0.06245920 0.06246652
0.06248677 0.06250033 0.06254347 0.06258991
0.06259955 0.06261562 0.06262000 0.06263082
0.06266218 0.06435832 0.06437133 0.06438803
0.06517989 0.06536072 0.06538586 0.06542806
0.06543968 0.06547013 0.06550175 0.06552413
0.06553661 0.06564622 0.06565156 0.06566349
0.06568401 0.06572412 0.06573611 0.06575231
0.06576575 0.06578127 0.06582059 0.06583198
0.06587746 0.06613399 0.06613805 0.06616677
0.06632579 0.06634705 0.06635236 0.06687675
0.06688647 0.06690044 0.06690683 0.06693316
0.06697018 0.06704739 0.06706629 0.06709122
0.06709489 0.06710755 0.06712956 0.06730713
0.06732074 0.06733754 0.06735002 0.06735924
0.06737572 0.06875237 0.06875818 0.06876252
0.06898027 0.06898417 0.06899311 0.06900247
0.06900555 0.06901872 0.06902724 0.06903357
0.06905480 0.06905802 0.06906920 0.06907658
0.06908274 0.06909588 0.06909888 0.06917229
0.06917958 0.06918068 0.06919309 0.06919759
0.06922292 0.08362718 0.08365529 0.08369257
0.08755602 0.08759675 0.08760654 0.08846966
0.08847749 0.08852714 0.09074087 0.09075813
0.09076035 0.09080372 0.09081968 0.09083195
0.09083351 0.09085621 0.09092312 0.09099218
0.09100671 0.09103367 0.09103767 0.09108003
0.09110507 0.09112168 0.09120376 0.09124452
0.09126008 0.09127258 0.09128940 0.09139513
0.09183378 0.09183683 0.09185897 0.09220407
0.09221910 0.09222142 0.09240676 0.09253084
0.09253638 0.09254556 0.09264723 0.09265488
0.09293905 0.09294465 0.09294558 0.09295243
0.09295876 0.09296599 0.09302393 0.09303438
0.09304200 0.09308642 0.09309301 0.09311744
0.09312287 0.09313489 0.09322300 0.09326203
0.09327659 0.09327975 0.09330692 0.09331117
0.09338936 0.09339587 0.09340439 0.09552197
0.09553328 0.09555225 0.09659497 0.09661461
0.09662436 0.09681681 0.09683384 0.09684309
0.09684955 0.09685377 0.09685652 0.09697853
0.09698461 0.09699971 0.09700759 0.09701157
0.09701751 0.09703778 0.09710005 0.09712662
0.09749027 0.09750212 0.09751997 0.09762657
0.09763845 0.09765231 0.09775900 0.09778164
0.09778850 0.09779678 0.09781022 0.09781564
0.09781899 0.09782279 0.09783631 0.10065427
0.10066756 0.10071665 0.10120217 0.10146619
0.10150217 0.10154278 0.10156788 0.10159583
0.10171157 0.10173876 0.10177062 0.10188931
0.10190528 0.10191902 0.10192328 0.10196391
0.10197372 0.10201081 0.10201341 0.10213639
0.10219350 0.10223474 0.10225159 0.10313269
0.10313989 0.10316462 0.10329336 0.10331483
0.10332029 0.10336568 0.10341400 0.10343118
0.10343392 0.10344156 0.10345444 0.10945331
0.10950864 0.10953417 0.11101289 0.11105131
0.11105713 0.11117223 0.11123993 0.11126215
0.11132883 0.11135789 0.11136743 0.11138475
0.11139485 0.11140223 0.11141015 0.11142147
0.11143034 0.11146109 0.11147735 0.11152298
0.11155373 0.11155720 0.11159027 0.11291425
0.11292456 0.11294599 0.11310141 0.11312927
0.11313236 0.11315275 0.11316504 0.11319371
0.11324571 0.11326107 0.11326848 0.11326998
0.11327563 0.11328139 0.11328678 0.11328906
0.11329764 0.11329994 0.11330301 0.11330834
0.11331183 0.11331432 0.11332440 0.12129384
0.12131687 0.12133643 0.12271178 0.12273915
0.12277807 0.12282123 0.12286781 0.12287949
0.12294857 0.12297738 0.12299101 0.12388938
0.12390021 0.12391632 0.12403403 0.12446517
0.12449388 0.12470099 0.12471249 0.12473134
0.12482308 0.12483295 0.12483843 0.12485323
0.12487090 0.12487527 0.12487709 0.12489389
0.12497952 0.12498594 0.12499257 0.12500628
0.12501772 0.12502763 0.12503901 0.13097530
0.13098434 0.13100717 0.13230764 0.13230958
0.13231696 0.13237903 0.13252955 0.13253101
0.13253546 0.13268176 0.13268897 0.13342456
0.13344212 0.13347464 0.13385143 0.13386714
0.13387150 0.13393189 0.13395207 0.13396666
0.13396863 0.13401057 0.13403312 0.13405243
0.13407163 0.13408578 0.13409581 0.13422340
0.13425253 0.13429193 0.13429411 0.13431252
0.13432639 0.13434022 0.13440061 0.13828646
0.13831472 0.13832672 0.13929990 0.13931500
0.13955557 0.13956389 0.13957299 0.13965159
0.13973910 0.13976801 0.13977305 0.13988673
0.13989219 0.13990584 0.13991494 0.13994022
0.13995379 0.13997543 0.14011799 0.14012910
0.14014053 0.14017002 0.14017347 0.14206524
0.14231049 0.14231584 0.14232635 0.14270064
0.14270259 0.14298434 0.14301527 0.14306802
0.14335116 0.14339334 0.14340945 0.14346964
0.14349468 0.14351464 0.14359339 0.14364160
0.14366103 0.14515616 0.14517552 0.14524112
0.14539401 0.14546037 0.14546750 0.14550724
0.14553679 0.14590866 0.14592065 0.14592768
0.14595425 0.14597075 0.14598382 0.14599884
0.14604660 0.14605466 0.14606941 0.14608448
0.14611078 0.14623029 0.14629716 0.14632797
0.14635934 0.14835876 0.14838399 0.14843382
0.14845231 0.14847539 0.14851328 0.14855262
0.14861910 0.16100534 0.16103345 0.16104383
0.16231494 0.16233600 0.16234612 0.16255471
0.16256403 0.16258233 0.16288595 0.16290022
0.16291354 0.16401596 0.16403421 0.16405713
0.16423836 0.16424648 0.16433841 0.16435450
0.16436812 0.16437029 0.16438229 0.16438903
0.16440022 0.16441147 0.16441390 0.16443187
0.16444082 0.18047227 0.18049343 0.18051209
0.18116389 0.18120207 0.18137187 0.18138049
0.18141424 0.18158648 0.18160306 0.18163486
0.18176987 0.19180222 0.19198261 0.19260706
Fermi Energy [eV] : 5.241105
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21559069 0.21610012 0.21617167 0.21622018
0.21639645 0.21819200 0.21972910 0.22015861
0.22022864 0.22028400 0.22030206 0.23314459
0.23494646 0.23495897 0.23498002 0.23548925
0.23549094 0.23657017 0.23770028 0.23771510
0.23772632 0.23794452 0.23799954 0.23813956
0.23818832 0.23820359 0.23833516 0.23835416
0.23838746 0.24422780 0.24828271 0.24836072
0.24838876 0.24940772 0.24946994 0.24947681
0.24957591 0.24959327 0.24975355 0.25000023
0.25005313 0.25008785 0.25011450 0.25012782
0.25014267 0.25017145 0.25018709 0.25021055
0.25021108 0.25022852 0.25025160 0.25025325
0.25027400 0.25027802 0.25029486 0.25031702
0.25035516 0.25256881 0.25272922 0.25274736
0.25275894 0.25279739 0.25281121 0.25987475
0.26264933 0.26268422 0.26271582 0.26485494
0.26493000 0.26535952 0.26539168 0.26541197
0.26587964 0.26592096 0.26593986 0.26598911
0.26602634 0.26603827 0.26607415 0.26608212
0.26609730 0.26629014 0.26636891 0.26638517
0.26640489 0.26640997 0.26642074 0.26643382
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3.42148848 3.42151233 3.42165431 3.42166762
3.42168454 3.42169509 3.42170339 3.42180679
3.42182912 3.42183517 3.42188418 3.42190957
3.42193838 3.42195585 3.42196395 3.42197197
3.42198631 3.42200349 3.42202095 3.42202885
3.42220334 3.42222879 3.42223331 3.42224571
3.42226149 3.42226902 3.42227699 3.42229517
3.42229969 3.42230608 3.42231429 3.42232196
3.42233631 3.42233892 3.42234743 3.42235062
3.42235707 3.42236466 3.42236840 3.42237172
3.42237632 3.42237942 3.42239190 3.42239938
3.42241234 3.42241648 3.42242467 3.42243515
3.42244254 3.42246311 3.42246427 3.42247055
3.42247982 3.42248714 3.42250122 3.42250615
3.42273492 3.42274440 3.42275785 3.42276382
3.42276553 3.42278163 3.42278870 3.42279879
3.42280614 3.42281456 3.42281576 3.42283037
3.42339541 3.42341026 3.42341544 3.42343056
3.42343442 3.42343851 3.47440922
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21475215 0.21618276 0.21627722 0.21629808
0.21640676 0.21650758 0.21982920 0.22003487
0.22032673 0.22036882 0.22038445 0.22040722
0.23335529 0.23509284 0.23510235 0.23511455
0.23562461 0.23563244 0.23675387 0.23783738
0.23785833 0.23786883 0.23809991 0.23812069
0.23831739 0.23832967 0.23835902 0.23847246
0.23848219 0.23848611 0.24439045 0.24845771
0.24847745 0.24848788 0.24957196 0.24957588
0.24958614 0.24972696 0.24975022 0.24987455
0.25018455 0.25019539 0.25020147 0.25022120
0.25029471 0.25030446 0.25030979 0.25031928
0.25033064 0.25033911 0.25034955 0.25036368
0.25036934 0.25037475 0.25038022 0.25042664
0.25044309 0.25045555 0.25271361 0.25287050
0.25288384 0.25289063 0.25292223 0.25293174
0.26002523 0.26280710 0.26284890 0.26286891
0.26502598 0.26505078 0.26550970 0.26552793
0.26555437 0.26602096 0.26603098 0.26605653
0.26612782 0.26613590 0.26616767 0.26618928
0.26619549 0.26620994 0.26643008 0.26650176
0.26650468 0.26650708 0.26651963 0.26652715
0.26655382 0.26705728 0.26707094 0.26708391
0.26722326 0.26756654 0.26758387 0.26760158
0.26761358 0.26764081 0.26771914 0.26779543
0.26781523 0.26782399 0.26788430 0.26789410
0.26791786 0.26792103 0.26792732 0.26793257
0.26799370 0.26800962 0.26803621 0.26803968
0.26804836 0.26807181 0.26808186 0.26809972
0.26818455 0.26818879 0.26819092 0.26821668
0.26822858 0.26823774 0.26825161 0.26825795
0.26827149 0.26829266 0.27346518 0.27535144
0.27537070 0.27537807 0.27661388 0.27661876
0.27665092 0.27668212 0.27686196 0.27687917
0.27696481 0.27697737 0.27698532 0.27705698
0.27707526 0.27707948 0.27708749 0.27710462
0.27710728 0.27715413 0.27717238 0.27720118
0.27721531 0.27723836 0.27870879 0.27929957
0.27930294 0.27934052 0.28004525 0.28005863
0.28009333 0.28023282 0.28023730 0.28026544
0.28027411 0.28029603 0.28030391 0.28034740
0.28036021 0.28044383 0.28049017 0.28049742
0.28052534 0.28054600 0.28055346 0.28056492
0.28060588 0.28061084 0.28292880 0.28293942
0.28296230 0.28342572 0.28382058 0.28382864
0.28410868 0.28411389 0.28415332 0.28422559
0.28424263 0.28424839 0.28425757 0.28427554
0.28428461 0.28430048 0.28432434 0.28433668
0.28434487 0.28436181 0.28436443 0.28437552
0.28437790 0.28438734 0.28441206 0.28442252
0.28443770 0.28445761 0.28451626 0.28453296
0.28460413 0.28461210 0.28463224 0.28464866
0.28466260 0.28467516 0.28782017 0.28784387
0.28786090 0.29341740 0.29425661 0.29430306
0.29431053 0.29478254 0.29479214 0.29524811
0.29527193 0.29528380 0.29540712 0.29541495
0.29543091 0.29544946 0.29545611 0.29546636
0.29554765 0.29555421 0.29556648 0.29582741
0.29583134 0.29584643 0.29584834 0.29585331
0.29588260 0.29916399 0.29925817 0.29926941
0.29927860 0.30023874 0.30024866 0.30029394
0.30031507 0.30033487 0.30051095 0.30052878
0.30052997 0.30055778 0.30056654 0.30057434
0.30076091 0.30076910 0.30077408 0.30078471
0.30084941 0.30085836 0.30087042 0.30087641
0.30088337 0.30346068 0.30367534 0.30370308
0.30371258 0.30533250 0.30534325 0.30534752
0.30565303 0.30565565 0.30566348 0.30572434
0.30574099 0.30653490 0.30668700 0.30669353
0.30669941 0.30710904 0.30711409 0.30713429
0.30725341 0.30726434 0.30736639 0.30737094
0.30737304 0.30738209 0.30738757 0.30739339
0.30745143 0.30745910 0.30746726 0.30747500
0.30748286 0.30759117 0.30760998 0.30761917
0.30766272 0.30825762 0.30826460 0.30826841
0.30878602 0.30878882 0.30903070 0.30904217
0.30904346 0.30929138 0.30929919 0.30930874
0.30947374 0.31066899 0.31069111 0.31070408
0.31107061 0.31109769 0.31111404 0.31124194
0.31124847 0.31127020 0.31131241 0.31132963
0.31133872 0.31135728 0.31137250 0.31137709
0.31146212 0.31147676 0.31150374 0.31150708
0.31153242 0.31160339 0.31161133 0.31161895
0.31164897 0.31643450 0.31645202 0.31646317
0.31678948 0.31716470 0.31717783 0.31718453
0.31734395 0.31769599 0.31770658 0.31771684
0.31772308 0.31773212 0.31773868 0.31774619
0.31775510 0.31780096 0.31780765 0.31797393
0.31799588 0.31801992 0.31808212 0.31812444
0.31814644 0.31818783 0.31819181 0.31893259
0.32220466 0.32223274 0.32223924 0.32344119
0.32344761 0.32345285 0.32345569 0.32346500
0.32346917 0.32347344 0.32349226 0.32357317
0.32358851 0.32358885 0.32360906 0.32362403
0.32620035 0.32677835 0.32678994 0.32681434
0.32796665 0.32797819 0.32798765 0.32806909
0.32807599 0.32808981 0.32811532 0.32812168
0.32812965 0.32813586 0.32816128 0.32829606
0.32831152 0.32831882 0.32832139 0.32833380
0.32835214 0.32835479 0.32836451 0.32837389
0.32930672 0.32931859 0.32932975 0.32949145
0.32952266 0.32958610 0.32960308 0.32961136
0.32963218 0.32965052 0.32966613 0.32967997
0.32973947 0.32976314 0.32977005 0.32977775
0.32978957 0.32980766 0.32982684 0.32982863
0.32984443 0.32985712 0.32986042 0.32986467
0.32989700 0.32990837 0.32993736 0.33013719
0.33014919 0.33015662 0.33043827 0.33043978
0.33044757 0.33054783 0.33055472 0.33055551
0.33702313 0.33704673 0.33705927 0.33766453
0.33787126 0.33789445 0.33797633 0.33801538
0.33805257 0.33824314 0.33826683 0.33828397
0.33829099 0.33834014 0.33835893 0.33836151
0.33840471 0.33845041 0.33853031 0.33853493
0.33855380 0.33868482 0.33871130 0.33874260
0.33881543 0.33951787 0.33953571 0.33954283
0.33985572 0.33985982 0.33986315 0.34001491
0.34002514 0.34003030 0.34005199 0.34006602
0.34006777 0.34007062 0.34007460 0.34019100
0.34019745 0.34023684 0.34024503 0.34024731
0.34033359 0.34034544 0.34035270 0.34039291
0.35103591 0.35103972 0.35106896 0.35136135
0.35162102 0.35163149 0.35163587 0.35164802
0.35166721 0.35174982 0.35176083 0.35177187
0.35434822 0.35435912 0.35437729 0.35484385
0.35487069 0.35487887 0.35489543 0.35490276
0.35493836 0.35495298 0.35497814 0.35498403
0.35629015 0.35690764 0.35691461 0.35693653
0.35756151 0.35757348 0.35774085 0.35774962
0.35776909 0.35790175 0.35790576 0.35793004
0.35796391 0.35798203 0.35798832 0.35813363
0.35813827 0.35815851 0.35824906 0.35826216
0.35833719 0.35834506 0.35836228 0.35839454
0.35868234 0.35950677 0.35953241 0.35954194
0.36026000 0.36027891 0.36028826 0.36029540
0.36033314 0.36037382 0.36038221 0.36040759
0.36053981 0.36054301 0.36055268 0.36057656
0.36057847 0.36059142 0.36060043 0.36060569
0.36074638 0.36076415 0.36087356 0.36088181
0.36089870 0.36090165 0.36091817 0.36092707
0.36093789 0.36094190 0.36316934 0.36320501
0.36320628 0.36344980 0.36369889 0.36370975
0.36371826 0.36372277 0.36373401 0.36383164
0.36384512 0.36386138 0.36399099 0.36399944
0.36400584 0.36401298 0.36402089 0.36402475
0.36403240 0.36403571 0.36405695 0.36408386
0.36409501 0.36409965 0.36548418 0.36558348
0.36561937 0.36562546 0.36577738 0.36578446
0.36579582 0.36579841 0.36580747 0.36581301
0.36582522 0.36583434 0.36589748 0.36591496
0.36593439 0.36597310 0.36600060 0.36600280
0.36601618 0.36602870 0.36603269 0.36604711
0.36604941 0.36606265 0.37141080 0.37142680
0.37143493 0.37181720 0.37181793 0.37190051
0.37190568 0.37190714 0.37195782 0.37197493
0.37198148 0.37209705 0.38249640 0.38301623
0.38303242 0.38303892 0.38389593 0.38391566
0.38392546 0.38394417 0.38396011 0.38407670
0.38409407 0.38410080 0.38483861 0.38485055
0.38487826 0.38519556 0.38523514 0.38526071
0.38527622 0.38531207 0.38532812 0.38536696
0.38541122 0.38541788 0.39321448 0.39351517
0.39352758 0.39353255 0.39504169 0.39505339
0.39505552 0.39506155 0.39506263 0.39506892
0.39507142 0.39507945 0.39515260 0.39515769
0.39517019 0.39517117 0.39518015 0.39518724
0.39520154 0.39521086 0.39531071 0.39532373
0.39533473 0.39534980 0.39658865 0.39661357
0.39662531 0.39734571 0.39735092 0.39736632
0.39783863 0.39784463 0.39786371 0.39790195
0.39790922 0.39794323 0.39795653 0.39796484
0.39797199 0.39806556 0.39806997 0.39807187
0.39809783 0.39810497 0.39818789 0.39819751
0.39820444 0.39830722 0.40312447 0.40439195
0.40440013 0.40441497 0.40640473 0.40640773
0.40643742 0.40690621 0.40691752 0.40692468
0.40715023 0.40715542 0.40715969 0.40716657
0.40717390 0.40718710 0.40724585 0.40741757
0.40742314 0.40747522 0.40749466 0.40750249
0.40751656 0.40752166 0.40752466 0.40753884
0.40755332 0.40756338 0.40756419 0.40757534
0.40766165 0.40767604 0.40768205 0.40768848
0.40769493 0.40770982 0.40773194 0.40787549
0.40789157 0.40790065 0.40821176 0.40822385
0.40825431 0.40825709 0.40826304 0.40832997
0.40833285 0.40834541 0.40945853 0.40947856
0.40950556 0.40966876 0.40968873 0.40973333
0.40974073 0.40976026 0.40976635 0.40977055
0.40979376 0.40980378 0.40981844 0.40982265
0.40982722 0.40983354 0.40986118 0.40988053
0.40988414 0.40988701 0.40991411 0.40994696
0.40995002 0.40996753 0.41091271 0.41097679
0.41100355 0.41100591 0.41102189 0.41103593
0.41105445 0.41106380 0.41107146 0.41113817
0.41115109 0.41117602 0.41120491 0.41121090
0.41121525 0.41122056 0.41123933 0.41125065
0.41125325 0.41126328 0.41129686 0.41131493
0.41132195 0.41133577 0.41477686 0.41478989
0.41484806 0.41542638 0.41544914 0.41547379
0.41548234 0.41550118 0.41552894 0.41555093
0.41555267 0.41557378 0.41560401 0.41562096
0.41562579 0.41566582 0.41567704 0.41575247
0.41576381 0.41579182 0.41582434 0.41586099
0.41587345 0.41589505 0.41759306 0.41763705
0.41764014 0.41778435 0.41781070 0.41781764
0.41784528 0.41786152 0.41787026 0.41789197
0.41790934 0.41793569 0.41794397 0.41795305
0.41796229 0.41796700 0.41797849 0.41799347
0.41801952 0.41803014 0.41805390 0.41805918
0.41807348 0.41810762 0.43334025 0.43388989
0.43394062 0.43394994 0.43440980 0.43442278
0.43442744 0.43444495 0.43445786 0.43449114
0.43449928 0.43451626 0.45063332 0.45065344
0.45117935 0.45119082 0.45120041 0.45181717
0.45182182 0.45183229 0.45194979 0.45195457
0.45195674 0.45211333 0.45391256 0.45392776
0.45396053 0.45403208 0.45404226 0.45407646
0.45412463 0.45413195 0.45416564 0.45419360
0.45420995 0.45428064 0.45488128 0.45583986
0.45584823 0.45593454 0.45594199 0.45594308
0.45639403 0.45644081 0.45644631 0.45645210
0.45687356 0.45687642 0.45688579 0.45710170
0.46523072 0.46524703 0.46526396 0.46641283
0.46707305 0.46709132 0.46710237 0.46710635
0.46710806 0.46712351 0.46716354 0.46717858
0.46776178 0.46778646 0.46778980 0.46779639
0.46780902 0.46783773 0.46784617 0.46785019
0.46786478 0.46786735 0.46787308 0.46788008
0.47139880 0.47142741 0.47144215 0.47176400
0.47194262 0.47195892 0.47199072 0.47201993
0.47204806 0.47214413 0.47216014 0.47217529
0.47234094 0.47235786 0.47236785 0.47238127
0.47240392 0.47241219 0.47241506 0.47242498
0.47244927 0.47248626 0.47251824 0.47252590
0.47495661 0.47497728 0.47498079 0.47600193
0.47600815 0.47601880 0.47602235 0.47602956
0.47610518 0.47610859 0.47611667 0.47621380
0.48260666 0.48261494 0.48264421 0.48396129
0.48528859 0.48530304 0.48531897 0.48549758
0.48552414 0.48552822 0.48554040 0.48556164
0.48575060 0.48575595 0.48576217 0.48577771
0.48579561 0.48585952 0.48586966 0.48588906
0.48593948 0.48595492 0.48595855 0.48601173
0.48654905 0.48658554 0.48692441 0.48692834
0.48694070 0.48703277 0.48704564 0.48706519
0.48709390 0.48711209 0.48712328 0.48724730
0.48725515 0.48726352 0.48727181 0.48728656
0.48766351 0.48767930 0.48770195 0.48862906
0.48863915 0.48867368 0.48881055 0.48882605
0.48885510 0.48888033 0.48891067 0.48915263
0.48937977 0.48953971 0.48956951 0.48958798
0.48962369 0.48963620 0.48964894 0.48965347
0.48966065 0.48967416 0.48967799 0.48970373
0.49145918 0.49148392 0.49149233 0.49243278
0.49244570 0.49247494 0.49251094 0.49252004
0.49254010 0.49272279 0.49296309 0.49300853
0.49303281 0.49315251 0.49316440 0.49327431
0.49327842 0.49328268 0.49330310 0.49331089
0.49331525 0.49333893 0.49335781 0.49337023
0.49349287 0.49373861 0.49375947 0.49376707
0.49388024 0.49390818 0.49390994 0.49391995
0.49392074 0.49393350 0.49394234 0.49394650
0.49395688 0.49396366 0.49396925 0.49397296
0.49397885 0.49398758 0.49400654 0.49401730
0.49404152 0.49404275 0.49405342 0.49406512
0.49495686 0.49498048 0.49498852 0.49499823
0.49500978 0.49501920 0.49502558 0.49502792
0.49505403 0.49506826 0.49507503 0.49509848
0.49687042 0.49784898 0.49785849 0.49787280
0.49796144 0.49796993 0.49798994 0.49799508
0.49800594 0.49802948 0.49803449 0.49804905
0.49819646 0.49851792 0.49855632 0.49858775
0.49879047 0.49883498 0.50079512 0.50081121
0.50248187 0.50313160 0.50314200 0.50315024
0.50346423 0.50348804 0.50368084 0.50368640
0.50368986 0.50369909 0.50370100 0.50370721
0.50370971 0.50371490 0.50380854 0.50381741
0.50383616 0.50385059 0.50385529 0.50386455
0.50386771 0.50390817 0.50392447 0.50393829
0.50539035 0.50539166 0.50540621 0.50546552
0.50571285 0.50573242 0.50574509 0.50574720
0.50576820 0.50578208 0.50579332 0.50579462
0.51385236 0.51393218 0.51396093 0.51398684
0.51409531 0.51411502 0.51463819 0.51470769
0.51473750 0.51479618 0.51495601 0.51497616
0.51497929 0.51498696 0.51499873 0.51501669
0.51509550 0.51511417 0.51512957 0.51518183
0.51519119 0.51523568 0.51525007 0.51526426
0.51526717 0.51527643 0.51529166 0.51531549
0.51532930 0.51585178 0.51601019 0.51602414
0.51603810 0.51605248 0.51607502 0.51608620
0.51609805 0.51632482 0.51633867 0.51634835
0.51636283 0.51637103 0.52049896 0.52050661
0.52054727 0.52065627 0.52069059 0.52069888
0.52077471 0.52079654 0.52081609 0.52082788
0.52085471 0.52088974 0.52090176 0.52093898
0.52096562 0.52096579 0.52113867 0.52117858
0.52120778 0.52122536 0.52124284 0.52128532
0.52130544 0.52137786 0.53740035 0.53741333
0.53743441 0.53761493 0.53762353 0.53763244
0.53768418 0.53770423 0.53772281 0.53773005
0.53774077 0.53775242 0.55909126 0.55911610
0.55931738 0.55935531 0.55939269 0.55953730
0.55960019 0.55961814 0.55963064 0.55973155
0.56071843 0.56072739 0.56072981 0.56086882
0.56088159 0.56088948 0.56089487 0.56090370
0.56097910 0.56099400 0.56099865 0.56103430
0.56107030 0.56109364 0.56109851 0.56110770
0.56111111 0.56111940 0.56112196 0.56116115
0.56676417 0.56681059 0.56681510 0.56685369
0.56867640 0.56871098 0.56871530 0.56913323
0.56913851 0.56915404 0.56918511 0.56919840
0.56922611 0.56925504 0.56928691 0.56929596
0.56931467 0.56933331 0.56933691 0.56940110
0.56941684 0.56943183 0.56943687 0.56948240
0.57092195 0.57094586 0.57096288 0.57134633
0.57138387 0.57142015 0.57522693 0.57523264
0.57525085 0.57526512 0.57530019 0.57533683
0.57536915 0.57539367 0.57550641 0.57551983
0.57555260 0.57563009 0.57564388 0.57571483
0.57574407 0.57576374 0.57588770 0.57595153
0.57596296 0.57598930 0.57603064 0.57605531
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3.41352148 3.41431691 3.41433875 3.41437778
3.41446805 3.41460356 3.41462910 3.41464541
3.41473805 3.41477996 3.41507170 3.41508649
3.41509224 3.41511337 3.41523557 3.41523938
3.41525907 3.41530039 3.41530483 3.41530849
3.41533030 3.41533666 3.41535614 3.41536940
3.41538236 3.41571718 3.41577066 3.41580535
3.41582566 3.41583322 3.41589949 3.41591586
3.41594714 3.41623364 3.41628424 3.41630071
3.41631382 3.41633251 3.41633498 3.41635371
3.41637404 3.41640566 3.41641023 3.41644464
3.41648131 3.41657796 3.41658577 3.41659076
3.41662482 3.41664131 3.41665434 3.41667657
3.41668263 3.41670766 3.41671641 3.41674629
3.41676444 3.41677605 3.41684085 3.41685728
3.41686766 3.41689506 3.41691001 3.41717764
3.41736935 3.41737743 3.41738060 3.41751956
3.41756806 3.41758385 3.41759662 3.41760610
3.41790326 3.41791206 3.41794805 3.41838770
3.41841613 3.41842812 3.41848936 3.41850372
3.41855843 3.41856922 3.41859041 3.41860557
3.41863129 3.41864664 3.41865787 3.41866165
3.41866897 3.41867405 3.41867819 3.41869725
3.41877463 3.41879429 3.41882041 3.41887144
3.41888117 3.41890286 3.41890709 3.41891536
3.41892704 3.41893526 3.41902650 3.41903842
3.41904552 3.41912384 3.41915353 3.41917876
3.41924109 3.41925238 3.41926685 3.41929910
3.41930378 3.41932024 3.41935284 3.41942794
3.41945372 3.41945422 3.41946250 3.41947588
3.41947707 3.41948966 3.41950022 3.41953890
3.41955376 3.41958276 3.41959081 3.41960119
3.41968064 3.41979269 3.41981571 3.41982297
3.41987803 3.41989334 3.41990634 3.41991409
3.41991951 3.41993047 3.41993687 3.41994503
3.41995793 3.41998881 3.42001496 3.42003866
3.42007210 3.42008125 3.42010301 3.42026692
3.42027948 3.42028899 3.42030132 3.42031768
3.42033259 3.42041116 3.42042027 3.42044055
3.42046872 3.42047182 3.42047916 3.42048408
3.42049736 3.42050422 3.42053088 3.42054609
3.42056417 3.42066972 3.42070395 3.42072776
3.42073182 3.42074661 3.42075881 3.42123711
3.42131974 3.42133806 3.42135146 3.42136223
3.42136874 3.42139604 3.42143020 3.42143698
3.42147502 3.42150753 3.42152872 3.42167250
3.42168553 3.42170242 3.42171249 3.42172254
3.42182829 3.42184931 3.42185369 3.42190388
3.42192496 3.42195797 3.42197566 3.42198467
3.42198831 3.42200442 3.42202258 3.42203678
3.42204603 3.42222509 3.42224926 3.42225091
3.42226410 3.42227962 3.42228819 3.42229775
3.42231344 3.42231524 3.42232300 3.42233591
3.42234086 3.42235335 3.42235497 3.42236529
3.42237030 3.42237697 3.42238032 3.42238332
3.42239031 3.42239412 3.42239656 3.42240852
3.42241413 3.42242801 3.42243036 3.42244029
3.42244932 3.42245774 3.42247785 3.42248158
3.42248652 3.42249758 3.42250392 3.42251812
3.42252488 3.42275709 3.42276232 3.42277158
3.42277992 3.42278797 3.42279739 3.42280388
3.42281492 3.42281993 3.42283058 3.42283464
3.42284613 3.42341421 3.42342568 3.42343060
3.42344738 3.42345343 3.42345679 3.47456065
HOMO - LUMO gap [eV] : -0.049147
HOMO - LUMO gap [eV] : 0.602599
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.060718852483660
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002745 -2018.0558322733 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00002310 -2018.0572487551 -1.42E-03
3 OT DIIS 0.15E+00 2.5 0.00000987 -2018.0606623601 -3.41E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996306 -0.0000003694
Total charge density on r-space grids: -0.0000003692
Total charge density g-space grids: -0.0000003692
Overlap energy of the core charge distribution: 0.00000000339862
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78133865075597
Hartree energy: 2749.50045511266990
Exchange-correlation energy: -617.10746536001056
Total energy: -2018.06066236010270
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -2018.0606623601
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.1694969159
Ideal and single determinant S**2 : 0.750000 0.755664
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.486081 2.481792 0.032127 0.004289
2 Si 2 2.003092 1.998826 -0.001918 0.004266
3 Si 2 2.002275 1.999769 -0.002044 0.002505
4 Si 2 2.003428 1.998933 -0.002361 0.004495
5 Si 2 2.002736 2.000447 -0.003183 0.002289
6 Si 2 2.002988 1.999964 -0.002952 0.003024
7 Si 2 2.003589 1.999972 -0.003561 0.003616
8 Si 2 2.000612 1.998817 0.000571 0.001795
9 Si 2 2.001005 1.999655 -0.000660 0.001350
10 Si 2 2.000944 1.998735 0.000321 0.002209
11 Si 2 2.000225 1.999736 0.000039 0.000489
12 Si 2 2.001292 1.998803 -0.000095 0.002489
13 Si 2 2.000226 1.999388 0.000386 0.000839
14 Si 2 2.000884 1.999305 -0.000189 0.001579
15 Si 2 2.001608 1.999624 -0.001232 0.001983
16 Si 2 2.000390 1.999467 0.000144 0.000923
17 Si 2 2.000741 1.999342 -0.000083 0.001399
18 Si 2 2.001168 1.998468 0.000364 0.002700
19 Si 2 2.000433 1.999575 -0.000008 0.000857
20 Si 2 2.001303 1.999098 -0.000402 0.002205
21 Si 2 2.000788 1.998950 0.000262 0.001839
22 Si 2 2.001612 1.998783 -0.000395 0.002829
23 Si 2 2.001338 1.998880 -0.000218 0.002458
24 Si 2 2.001200 1.999844 -0.001044 0.001355
25 Si 2 2.002542 1.998741 -0.001283 0.003801
26 Si 2 1.991157 1.984924 0.023920 0.006233
27 Si 2 2.000031 1.998812 0.001158 0.001219
28 Si 2 2.001444 1.998276 0.000281 0.003168
29 Si 2 2.003553 1.999798 -0.003350 0.003755
30 Si 2 2.004910 1.998872 -0.003782 0.006038
31 Si 2 2.002299 1.998249 -0.000548 0.004050
32 Si 2 2.001060 1.998654 0.000286 0.002406
33 Si 2 2.001557 1.999342 -0.000899 0.002214
34 Si 2 2.001764 1.998335 -0.000099 0.003429
35 Si 2 2.000963 1.998820 0.000217 0.002143
36 Si 2 2.001818 1.998525 -0.000343 0.003293
37 Si 2 2.000392 1.999600 0.000007 0.000792
38 Si 2 2.001321 1.999252 -0.000572 0.002069
39 Si 2 2.001370 1.998927 -0.000297 0.002443
40 Si 2 2.000778 1.999270 -0.000048 0.001508
41 Si 2 2.000188 1.998738 0.001073 0.001450
42 Si 2 2.001170 1.998869 -0.000040 0.002301
43 Si 2 2.000333 1.999619 0.000048 0.000714
44 Si 2 2.001121 1.999035 -0.000155 0.002086
45 Si 2 2.000161 1.999412 0.000427 0.000748
46 Si 2 2.000715 1.999568 -0.000283 0.001147
47 Si 2 2.000960 1.999443 -0.000403 0.001517
48 Si 2 2.000397 1.999704 -0.000101 0.000693
49 Si 2 2.000643 1.999543 -0.000186 0.001099
50 Si 2 2.001083 1.998306 0.000611 0.002777
51 Si 2 2.000478 1.999304 0.000217 0.001174
52 Si 2 2.001178 1.999116 -0.000295 0.002062
53 Si 2 2.000614 1.999167 0.000219 0.001447
54 Si 2 2.001245 1.998958 -0.000203 0.002287
55 Si 2 2.001194 1.999110 -0.000304 0.002083
56 Si 2 2.000728 1.999644 -0.000372 0.001084
57 Si 2 2.001120 1.998214 0.000666 0.002906
58 Si 2 2.001855 1.998227 -0.000083 0.003628
59 Si 2 2.000824 1.999325 -0.000149 0.001500
60 Si 2 2.001336 1.999119 -0.000455 0.002217
61 Si 2 2.001216 1.999000 -0.000215 0.002216
62 Si 2 2.001617 1.998352 0.000031 0.003265
63 Si 2 2.001987 1.998482 -0.000469 0.003505
64 Si 2 2.001213 1.999238 -0.000451 0.001975
65 Si 2 2.000728 1.998978 0.000294 0.001751
66 Si 2 2.001449 1.998820 -0.000269 0.002628
67 Si 2 2.001030 1.998841 0.000129 0.002189
68 Si 2 2.002324 1.998542 -0.000866 0.003783
69 Si 2 2.000323 1.999685 -0.000008 0.000638
70 Si 2 2.000606 1.998944 0.000450 0.001662
71 Si 2 2.001470 1.998875 -0.000346 0.002595
72 Si 2 2.001172 1.999598 -0.000770 0.001574
73 Si 2 2.000280 1.999583 0.000137 0.000697
74 Si 2 2.001075 1.998998 -0.000073 0.002076
75 Si 2 2.000244 1.999681 0.000075 0.000563
76 Si 2 2.001149 1.998746 0.000105 0.002403
77 Si 2 1.999978 1.999746 0.000276 0.000232
78 Si 2 2.000563 1.999580 -0.000142 0.000983
79 Si 2 2.000769 1.999396 -0.000165 0.001372
80 Si 2 2.000362 1.999756 -0.000118 0.000606
81 Si 2 2.000651 1.999484 -0.000135 0.001167
82 Si 2 2.001054 1.998725 0.000221 0.002330
83 Si 2 2.000235 1.999335 0.000430 0.000899
84 Si 2 2.001143 1.999171 -0.000314 0.001972
85 Si 2 2.000693 1.999209 0.000098 0.001484
86 Si 2 2.001237 1.999104 -0.000341 0.002132
87 Si 2 2.001001 1.999136 -0.000137 0.001864
88 Si 2 2.000596 1.999646 -0.000242 0.000950
89 Si 2 2.001432 1.998871 -0.000303 0.002561
90 Si 2 2.001612 1.998168 0.000220 0.003444
91 Si 2 2.000460 1.998762 0.000778 0.001698
92 Si 2 2.001342 1.998928 -0.000270 0.002414
93 Si 2 2.001231 1.999096 -0.000327 0.002135
94 Si 2 2.001618 1.998382 -0.000000 0.003237
95 Si 2 2.002082 1.998552 -0.000634 0.003530
96 Si 2 2.001494 1.998868 -0.000362 0.002627
97 Si 2 2.001295 1.998944 -0.000239 0.002351
98 Si 2 2.001653 1.997789 0.000557 0.003864
99 Si 2 2.001736 1.997634 0.000631 0.004102
100 Si 2 1.996843 1.982939 0.020218 0.013904
101 Si 2 2.002490 2.000783 -0.003274 0.001707
102 Si 2 2.000853 1.998917 0.000229 0.001936
103 Si 2 2.004425 1.999340 -0.003765 0.005085
104 Si 2 2.000329 1.998232 0.001439 0.002097
105 Si 2 1.999689 1.998743 0.001569 0.000946
106 Si 2 2.000995 1.999035 -0.000030 0.001960
107 Si 2 2.000639 2.000111 -0.000750 0.000528
108 Si 2 2.001453 1.999140 -0.000593 0.002313
109 Si 2 2.000215 1.999563 0.000222 0.000651
110 Si 2 2.000518 1.999582 -0.000100 0.000936
111 Si 2 2.001062 1.999152 -0.000214 0.001909
112 Si 2 2.000287 1.999525 0.000188 0.000762
113 Si 2 2.000529 1.999491 -0.000021 0.001038
114 Si 2 2.001082 1.998232 0.000686 0.002849
115 Si 2 2.000232 1.999522 0.000247 0.000710
116 Si 2 2.001046 1.999048 -0.000094 0.001998
117 Si 2 2.000906 1.999120 -0.000026 0.001787
118 Si 2 2.001388 1.999190 -0.000578 0.002198
119 Si 2 2.001148 1.998912 -0.000060 0.002235
120 Si 2 2.000558 1.999462 -0.000020 0.001097
121 Si 2 2.001434 1.997707 0.000858 0.003727
122 Si 2 2.003168 1.998169 -0.001337 0.004999
123 Si 2 2.000271 1.998893 0.000836 0.001377
124 Si 2 2.002591 1.999571 -0.002162 0.003019
125 Si 2 2.003941 1.999700 -0.003641 0.004241
126 Si 2 2.002697 1.998640 -0.001337 0.004057
127 Si 2 2.002848 1.998612 -0.001461 0.004236
128 Si 2 2.002641 1.999673 -0.002314 0.002968
129 Si 2 2.003216 1.998329 -0.001544 0.004887
130 Si 2 2.000571 1.999011 0.000418 0.001560
131 Si 2 2.001570 1.998818 -0.000387 0.002752
132 Si 2 2.001089 1.999101 -0.000190 0.001988
133 Si 2 2.002232 1.999026 -0.001258 0.003205
134 Si 2 2.000745 1.999414 -0.000159 0.001331
135 Si 2 2.000943 1.998616 0.000442 0.002327
136 Si 2 2.001379 1.998838 -0.000217 0.002542
137 Si 2 2.002039 1.997631 0.000330 0.004408
138 Si 2 2.000142 1.999283 0.000575 0.000860
139 Si 2 2.000828 1.999427 -0.000255 0.001402
140 Si 2 2.000359 1.999560 0.000081 0.000799
141 Si 2 2.001749 1.998804 -0.000553 0.002945
142 Si 2 2.000592 1.999520 -0.000111 0.001072
143 Si 2 2.000660 1.999325 0.000015 0.001334
144 Si 2 2.001020 1.999266 -0.000286 0.001755
145 Si 2 2.002099 1.998362 -0.000462 0.003737
146 Si 2 2.000094 1.998430 0.001476 0.001663
147 Si 2 2.000982 1.999281 -0.000263 0.001700
148 Si 2 2.000664 1.999663 -0.000327 0.001000
149 Si 2 2.002234 1.998240 -0.000474 0.003995
150 Si 2 2.001212 1.999090 -0.000302 0.002122
151 Si 2 2.000982 1.999279 -0.000261 0.001703
152 Si 2 2.001180 1.999214 -0.000394 0.001966
153 Si 2 2.002686 1.997057 0.000257 0.005628
154 Si 2 2.001018 1.998347 0.000635 0.002671
155 Si 2 2.001070 1.999185 -0.000255 0.001885
156 Si 2 2.001070 1.999977 -0.001047 0.001093
157 Si 2 2.002734 1.997957 -0.000691 0.004777
158 Si 2 2.001624 1.998858 -0.000482 0.002766
159 Si 2 2.001732 1.998497 -0.000229 0.003235
160 Si 2 2.001720 1.998793 -0.000513 0.002927
161 Si 2 2.001604 1.997960 0.000436 0.003645
162 Si 2 2.000684 1.999201 0.000115 0.001483
163 Si 2 2.001584 1.998730 -0.000313 0.002854
164 Si 2 2.001102 1.999211 -0.000314 0.001891
165 Si 2 2.001545 1.998893 -0.000437 0.002652
166 Si 2 2.000613 1.999711 -0.000324 0.000902
167 Si 2 2.000965 1.998628 0.000406 0.002337
168 Si 2 2.001320 1.999071 -0.000391 0.002249
169 Si 2 2.001628 1.998806 -0.000434 0.002822
170 Si 2 2.000311 1.999423 0.000265 0.000888
171 Si 2 2.000920 1.999324 -0.000245 0.001596
172 Si 2 2.000286 1.999607 0.000107 0.000679
173 Si 2 2.001230 1.999078 -0.000308 0.002152
174 Si 2 2.000410 1.999797 -0.000207 0.000613
175 Si 2 2.000525 1.999280 0.000195 0.001246
176 Si 2 2.000888 1.999442 -0.000330 0.001446
177 Si 2 2.001821 1.998494 -0.000315 0.003326
178 Si 2 2.000295 1.998891 0.000814 0.001405
179 Si 2 2.000923 1.999188 -0.000111 0.001734
180 Si 2 2.000508 1.999776 -0.000285 0.000732
181 Si 2 2.001928 1.998570 -0.000498 0.003358
182 Si 2 2.001062 1.999378 -0.000440 0.001684
183 Si 2 2.000796 1.999363 -0.000159 0.001433
184 Si 2 2.001020 1.999281 -0.000301 0.001739
185 Si 2 2.002548 1.998021 -0.000569 0.004526
186 Si 2 2.000693 1.998368 0.000939 0.002325
187 Si 2 2.000927 1.998963 0.000110 0.001963
188 Si 2 2.000652 1.999758 -0.000410 0.000895
189 Si 2 2.002417 1.998219 -0.000636 0.004198
190 Si 2 2.001489 1.998998 -0.000487 0.002491
191 Si 2 2.001744 1.998536 -0.000279 0.003208
192 Si 2 2.001614 1.998756 -0.000370 0.002858
193 Si 2 2.002040 1.998508 -0.000548 0.003532
194 Si 2 2.000665 1.999366 -0.000030 0.001299
195 Si 2 2.001793 1.998412 -0.000206 0.003381
196 Si 2 2.001482 1.998675 -0.000157 0.002808
197 Si 2 2.001454 1.998642 -0.000096 0.002813
198 Si 2 2.000730 1.999521 -0.000251 0.001209
199 Si 2 2.001356 1.998511 0.000132 0.002845
200 Si 2 2.001226 1.999112 -0.000338 0.002115
201 Si 2 2.001449 1.998895 -0.000344 0.002554
202 Si 2 2.000176 1.999610 0.000214 0.000566
203 Si 2 2.000721 1.999392 -0.000113 0.001328
204 Si 2 2.000210 1.999590 0.000199 0.000620
205 Si 2 2.001196 1.999185 -0.000381 0.002010
206 Si 2 2.000379 1.999826 -0.000205 0.000553
207 Si 2 2.000537 1.999503 -0.000040 0.001034
208 Si 2 2.000830 1.999456 -0.000286 0.001373
209 Si 2 2.001570 1.998746 -0.000317 0.002824
210 Si 2 2.000217 1.999179 0.000604 0.001038
211 Si 2 2.000750 1.999253 -0.000002 0.001497
212 Si 2 2.000463 1.999800 -0.000263 0.000664
213 Si 2 2.001764 1.998752 -0.000516 0.003012
214 Si 2 2.001013 1.999327 -0.000340 0.001685
215 Si 2 2.000698 1.999553 -0.000251 0.001145
216 Si 2 2.001021 1.999269 -0.000290 0.001752
217 Si 2 2.002560 1.998085 -0.000645 0.004475
218 Si 2 2.000968 1.998546 0.000486 0.002421
219 Si 2 2.000867 1.998924 0.000210 0.001943
220 Si 2 2.000621 1.999652 -0.000273 0.000969
221 Si 2 2.002519 1.998224 -0.000743 0.004295
222 Si 2 2.001639 1.998935 -0.000574 0.002704
223 Si 2 2.001584 1.998807 -0.000391 0.002777
224 Si 2 2.001696 1.998705 -0.000401 0.002991
225 Si 2 2.002739 1.996826 0.000435 0.005914
226 Si 2 2.001010 1.999571 -0.000581 0.001440
227 Si 2 2.001648 1.998827 -0.000475 0.002822
228 Si 2 2.001424 1.999242 -0.000666 0.002182
229 Si 2 2.001691 1.998375 -0.000066 0.003316
230 Si 2 2.000689 1.999455 -0.000144 0.001234
231 Si 2 2.001133 1.998774 0.000093 0.002359
232 Si 2 2.001260 1.998964 -0.000223 0.002296
233 Si 2 2.001587 1.998695 -0.000282 0.002893
234 Si 2 2.000164 1.999489 0.000348 0.000675
235 Si 2 2.000764 1.999492 -0.000256 0.001272
236 Si 2 2.000222 1.999470 0.000308 0.000752
237 Si 2 2.001521 1.998838 -0.000359 0.002682
238 Si 2 2.000412 1.999638 -0.000049 0.000774
239 Si 2 2.000612 1.999389 -0.000001 0.001223
240 Si 2 2.000995 1.999180 -0.000175 0.001815
241 Si 2 2.001706 1.998655 -0.000362 0.003051
242 Si 2 2.000115 1.998800 0.001085 0.001315
243 Si 2 2.000871 1.999386 -0.000257 0.001484
244 Si 2 2.000539 1.999686 -0.000225 0.000853
245 Si 2 2.002268 1.998476 -0.000744 0.003792
246 Si 2 2.000996 1.999224 -0.000220 0.001772
247 Si 2 2.000870 1.999437 -0.000306 0.001433
248 Si 2 2.001175 1.999184 -0.000359 0.001991
249 Si 2 2.002714 1.998000 -0.000714 0.004714
250 Si 2 2.001090 1.997949 0.000961 0.003141
251 Si 2 2.000981 1.999008 0.000011 0.001974
252 Si 2 2.000518 1.999566 -0.000084 0.000953
253 Si 2 2.003338 1.998194 -0.001531 0.005144
254 Si 2 2.001722 1.998946 -0.000667 0.002776
255 Si 2 2.001827 1.998773 -0.000600 0.003054
256 Si 2 2.001594 1.998745 -0.000339 0.002848
257 Si 2 2.001018 1.999159 -0.000178 0.001859
258 Si 2 2.000916 1.999323 -0.000239 0.001593
259 Si 2 2.001435 1.999149 -0.000584 0.002286
260 Si 2 2.001381 1.998931 -0.000312 0.002450
261 Si 2 2.000355 1.999397 0.000249 0.000958
262 Si 2 2.000687 1.999401 -0.000088 0.001286
263 Si 2 2.000888 1.998586 0.000526 0.002302
264 Si 2 2.001312 1.999646 -0.000958 0.001666
265 Si 2 2.000568 1.999501 -0.000069 0.001067
266 Si 2 2.000411 1.999634 -0.000045 0.000777
267 Si 2 1.999998 1.999541 0.000461 0.000457
268 Si 2 2.000676 1.999539 -0.000216 0.001137
269 Si 2 2.000378 1.999824 -0.000202 0.000554
270 Si 2 2.000250 1.999774 -0.000024 0.000476
271 Si 2 2.000414 1.999274 0.000312 0.001139
272 Si 2 2.000434 1.999724 -0.000158 0.000711
273 Si 2 2.000700 1.999058 0.000242 0.001641
274 Si 2 2.000468 1.999321 0.000211 0.001147
275 Si 2 2.000411 1.999733 -0.000144 0.000678
276 Si 2 2.000518 1.999508 -0.000027 0.001010
277 Si 2 2.000975 1.999370 -0.000346 0.001605
278 Si 2 2.000876 1.999333 -0.000209 0.001543
279 Si 2 2.000661 1.999467 -0.000128 0.001194
280 Si 2 2.000465 1.999314 0.000221 0.001152
281 Si 2 2.001641 1.998649 -0.000289 0.002992
282 Si 2 2.000968 1.998834 0.000198 0.002134
283 Si 2 2.000530 1.999563 -0.000093 0.000967
284 Si 2 2.000567 1.999221 0.000212 0.001346
285 Si 2 2.001300 1.998826 -0.000126 0.002473
286 Si 2 2.001490 1.998945 -0.000436 0.002545
287 Si 2 2.001612 1.998702 -0.000314 0.002910
288 Si 2 2.001234 1.998570 0.000196 0.002663
289 Si 2 2.001031 1.999325 -0.000355 0.001706
290 Si 2 2.001016 1.999275 -0.000291 0.001741
291 Si 2 2.001444 1.998624 -0.000068 0.002820
292 Si 2 2.001555 1.998888 -0.000444 0.002667
293 Si 2 2.000274 1.999525 0.000201 0.000749
294 Si 2 2.000412 1.999617 -0.000029 0.000794
295 Si 2 2.001077 1.998355 0.000568 0.002723
296 Si 2 2.000783 1.999407 -0.000191 0.001376
297 Si 2 2.000319 1.999661 0.000020 0.000659
298 Si 2 2.000563 1.999634 -0.000197 0.000930
299 Si 2 2.000400 1.999604 -0.000005 0.000796
300 Si 2 2.000540 1.999689 -0.000229 0.000851
301 Si 2 2.000144 1.999963 -0.000106 0.000181
302 Si 2 2.000151 1.999954 -0.000105 0.000197
303 Si 2 2.000215 1.999458 0.000327 0.000758
304 Si 2 2.000354 1.999707 -0.000061 0.000646
305 Si 2 2.000544 1.999127 0.000328 0.001417
306 Si 2 2.000552 1.999439 0.000009 0.001113
307 Si 2 2.000489 1.999653 -0.000142 0.000836
308 Si 2 2.000524 1.999686 -0.000210 0.000837
309 Si 2 2.000806 1.999486 -0.000292 0.001320
310 Si 2 2.000773 1.999583 -0.000356 0.001189
311 Si 2 2.000533 1.999517 -0.000050 0.001017
312 Si 2 2.000449 1.999218 0.000333 0.001231
313 Si 2 2.001590 1.998663 -0.000253 0.002927
314 Si 2 2.001249 1.998885 -0.000135 0.002364
315 Si 2 2.000636 1.999458 -0.000094 0.001178
316 Si 2 2.000559 1.999562 -0.000121 0.000998
317 Si 2 2.001328 1.998946 -0.000274 0.002381
318 Si 2 2.001576 1.999101 -0.000678 0.002475
319 Si 2 2.001354 1.998758 -0.000113 0.002596
320 Si 2 2.001103 1.998698 0.000199 0.002405
321 Si 2 2.001190 1.999163 -0.000353 0.002027
322 Si 2 2.000870 1.999366 -0.000236 0.001504
323 Si 2 2.001082 1.999191 -0.000274 0.001891
324 Si 2 2.001086 1.999208 -0.000294 0.001879
325 Si 2 2.000215 1.999399 0.000386 0.000816
326 Si 2 2.000366 1.999740 -0.000105 0.000626
327 Si 2 2.000604 1.999101 0.000295 0.001503
328 Si 2 2.000596 1.999436 -0.000032 0.001161
329 Si 2 2.000247 1.999760 -0.000007 0.000488
330 Si 2 2.000435 1.999750 -0.000185 0.000685
331 Si 2 2.000302 1.999731 -0.000033 0.000571
332 Si 2 2.000375 1.999740 -0.000115 0.000634
333 Si 2 2.000059 1.999980 -0.000039 0.000078
334 Si 2 2.000111 1.999938 -0.000048 0.000173
335 Si 2 2.000214 1.999691 0.000095 0.000523
336 Si 2 2.000246 1.999733 0.000021 0.000513
337 Si 2 2.000463 1.999307 0.000231 0.001156
338 Si 2 2.000515 1.999589 -0.000104 0.000926
339 Si 2 2.000408 1.999704 -0.000112 0.000704
340 Si 2 2.000450 1.999655 -0.000106 0.000795
341 Si 2 2.000718 1.999497 -0.000215 0.001222
342 Si 2 2.000773 1.999504 -0.000277 0.001269
343 Si 2 2.000519 1.999647 -0.000166 0.000872
344 Si 2 2.000369 1.999264 0.000368 0.001105
345 Si 2 2.001471 1.998753 -0.000223 0.002718
346 Si 2 2.001185 1.999007 -0.000192 0.002178
347 Si 2 2.000602 1.999585 -0.000187 0.001017
348 Si 2 2.000579 1.999512 -0.000091 0.001067
349 Si 2 2.001196 1.998861 -0.000058 0.002335
350 Si 2 2.001371 1.999087 -0.000458 0.002284
351 Si 2 2.001355 1.998907 -0.000261 0.002448
352 Si 2 2.000779 1.998740 0.000481 0.002039
353 Si 2 2.000979 1.999342 -0.000321 0.001637
354 Si 2 2.000768 1.999375 -0.000142 0.001393
355 Si 2 2.000944 1.999125 -0.000070 0.001819
356 Si 2 2.001116 1.998931 -0.000047 0.002185
357 Si 2 2.000286 1.999148 0.000566 0.001137
358 Si 2 2.000469 1.999788 -0.000257 0.000681
359 Si 2 2.000910 1.998925 0.000165 0.001986
360 Si 2 2.000646 1.999354 0.000000 0.001292
361 Si 2 2.000386 1.999697 -0.000083 0.000689
362 Si 2 2.000385 1.999790 -0.000175 0.000595
363 Si 2 2.000132 1.999611 0.000256 0.000521
364 Si 2 2.000433 1.999562 0.000005 0.000871
365 Si 2 2.000263 1.999813 -0.000076 0.000451
366 Si 2 2.000146 1.999814 0.000040 0.000333
367 Si 2 2.000515 1.999679 -0.000194 0.000836
368 Si 2 2.000273 1.999805 -0.000078 0.000468
369 Si 2 2.000525 1.999356 0.000119 0.001170
370 Si 2 2.000461 1.999500 0.000040 0.000961
371 Si 2 2.000374 1.999817 -0.000191 0.000557
372 Si 2 2.000455 1.999397 0.000148 0.001058
373 Si 2 2.000937 1.999276 -0.000213 0.001662
374 Si 2 2.000790 1.999335 -0.000124 0.001455
375 Si 2 2.000660 1.999529 -0.000189 0.001131
376 Si 2 2.000224 1.999313 0.000463 0.000912
377 Si 2 2.001574 1.998793 -0.000367 0.002781
378 Si 2 2.001052 1.999027 -0.000079 0.002026
379 Si 2 2.000888 2.000024 -0.000912 0.000864
380 Si 2 2.000489 1.999254 0.000257 0.001235
381 Si 2 2.001182 1.998704 0.000114 0.002478
382 Si 2 2.001194 1.999099 -0.000293 0.002095
383 Si 2 2.001508 1.998812 -0.000320 0.002697
384 Si 2 2.001250 1.999135 -0.000385 0.002115
385 Si 2 2.002087 1.999183 -0.001270 0.002905
386 Si 2 2.000362 1.998829 0.000809 0.001532
387 Si 2 1.995238 1.984194 0.020567 0.011044
388 Si 2 2.001987 1.997289 0.000724 0.004697
389 Si 2 2.000887 1.999328 -0.000215 0.001559
390 Si 2 2.002377 2.000348 -0.002725 0.002029
391 Si 2 2.003732 1.999574 -0.003305 0.004158
392 Si 2 2.001721 1.998097 0.000181 0.003624
393 Si 2 2.000344 1.998840 0.000816 0.001504
394 Si 2 2.000349 1.999771 -0.000120 0.000579
395 Si 2 2.001063 1.999427 -0.000490 0.001636
396 Si 2 2.000775 1.999928 -0.000702 0.000847
397 Si 2 2.000444 1.999644 -0.000087 0.000800
398 Si 2 2.000392 1.999566 0.000042 0.000825
399 Si 2 2.000650 1.999449 -0.000099 0.001201
400 Si 2 2.000914 1.999444 -0.000358 0.001470
401 Si 2 2.000900 1.999308 -0.000208 0.001592
402 Si 2 2.000451 1.999397 0.000152 0.001055
403 Si 2 2.000877 1.999356 -0.000233 0.001521
404 Si 2 2.000327 1.999227 0.000446 0.001100
405 Si 2 2.001013 1.999480 -0.000493 0.001533
406 Si 2 2.000927 1.999228 -0.000155 0.001699
407 Si 2 2.000719 1.999251 0.000029 0.001468
408 Si 2 2.001160 1.998980 -0.000139 0.002180
409 Si 2 2.001816 1.997860 0.000324 0.003956
410 Si 2 2.002651 1.999413 -0.002063 0.003238
411 Si 2 2.002462 1.999913 -0.002375 0.002549
412 Si 2 2.000288 1.998632 0.001080 0.001655
413 Si 2 2.002219 1.999186 -0.001405 0.003034
414 Si 2 2.003840 1.999467 -0.003308 0.004373
415 Si 2 2.002247 1.999005 -0.001252 0.003242
416 Si 2 2.003086 1.999156 -0.002241 0.003930
417 Si 2 2.001524 1.998052 0.000424 0.003472
418 Si 2 2.001210 1.999573 -0.000783 0.001637
419 Si 2 2.002024 1.998735 -0.000759 0.003289
420 Si 2 2.001140 1.999013 -0.000154 0.002127
421 Si 2 2.000458 1.999609 -0.000067 0.000849
422 Si 2 2.000252 1.998924 0.000824 0.001328
423 Si 2 2.001100 1.998955 -0.000055 0.002145
424 Si 2 2.001155 1.999231 -0.000386 0.001924
425 Si 2 2.000482 1.999635 -0.000118 0.000847
426 Si 2 2.000394 1.999688 -0.000082 0.000706
427 Si 2 2.000850 1.999129 0.000021 0.001721
428 Si 2 2.000333 1.999739 -0.000072 0.000594
429 Si 2 2.000148 1.999928 -0.000076 0.000220
430 Si 2 2.000069 1.999758 0.000173 0.000311
431 Si 2 2.000455 1.999589 -0.000044 0.000866
432 Si 2 2.000868 1.999378 -0.000246 0.001490
433 Si 2 2.000685 1.999498 -0.000182 0.001187
434 Si 2 2.000626 1.999455 -0.000081 0.001171
435 Si 2 2.000935 1.999380 -0.000315 0.001555
436 Si 2 2.000376 1.999489 0.000135 0.000886
437 Si 2 2.000782 1.999556 -0.000338 0.001227
438 Si 2 2.000793 1.999461 -0.000254 0.001332
439 Si 2 2.000746 1.999375 -0.000122 0.001371
440 Si 2 2.000971 1.999143 -0.000114 0.001828
441 Si 2 2.001662 1.998828 -0.000489 0.002834
442 Si 2 2.001451 1.998716 -0.000167 0.002735
443 Si 2 2.001100 1.999033 -0.000133 0.002067
444 Si 2 2.000460 1.999169 0.000371 0.001291
445 Si 2 2.001539 1.999113 -0.000652 0.002425
446 Si 2 2.002047 1.998809 -0.000856 0.003238
447 Si 2 2.001673 1.998783 -0.000456 0.002890
448 Si 2 2.001430 1.998687 -0.000117 0.002742
449 Si 2 2.000936 1.999340 -0.000276 0.001595
450 Si 2 2.000637 1.999249 0.000114 0.001389
451 Si 2 2.001446 1.998881 -0.000327 0.002565
452 Si 2 2.000904 1.998962 0.000135 0.001942
453 Si 2 2.000431 1.999774 -0.000205 0.000657
454 Si 2 2.000262 1.999148 0.000590 0.001115
455 Si 2 2.000909 1.999198 -0.000107 0.001710
456 Si 2 2.001256 1.998989 -0.000245 0.002268
457 Si 2 2.000411 1.999764 -0.000175 0.000647
458 Si 2 2.000305 1.999752 -0.000056 0.000553
459 Si 2 2.000712 1.999541 -0.000252 0.001171
460 Si 2 2.000233 1.999648 0.000119 0.000585
461 Si 2 2.000150 1.999966 -0.000117 0.000184
462 Si 2 2.000217 1.999775 0.000009 0.000442
463 Si 2 2.000558 1.999676 -0.000234 0.000882
464 Si 2 2.000782 1.999482 -0.000263 0.001300
465 Si 2 2.000624 1.999504 -0.000129 0.001120
466 Si 2 2.000553 1.999676 -0.000229 0.000878
467 Si 2 2.000928 1.999319 -0.000247 0.001609
468 Si 2 2.000303 1.999491 0.000206 0.000812
469 Si 2 2.000807 1.999565 -0.000372 0.001241
470 Si 2 2.000794 1.999344 -0.000138 0.001450
471 Si 2 2.000650 1.999322 0.000028 0.001328
472 Si 2 2.001008 1.998905 0.000087 0.002104
473 Si 2 2.001481 1.998934 -0.000415 0.002547
474 Si 2 2.001009 1.999252 -0.000261 0.001757
475 Si 2 2.000971 1.999230 -0.000201 0.001741
476 Si 2 2.000680 1.999643 -0.000323 0.001038
477 Si 2 2.001202 1.999134 -0.000336 0.002067
478 Si 2 2.001156 1.998677 0.000167 0.002479
479 Si 2 2.001394 1.998730 -0.000125 0.002664
480 Si 2 2.001661 1.998881 -0.000542 0.002780
481 Si 2 2.000463 1.998633 0.000903 0.001830
482 Si 2 2.000559 1.999108 0.000333 0.001451
483 Si 2 2.003013 1.999295 -0.002308 0.003718
484 Si 2 2.002100 1.999292 -0.001391 0.002808
485 Si 2 2.001114 1.999830 -0.000944 0.001284
486 Si 2 2.000991 1.999711 -0.000702 0.001280
487 Si 2 2.003094 2.000429 -0.003522 0.002665
488 Si 2 2.002690 1.999483 -0.002173 0.003207
489 Si 2 2.000510 1.999645 -0.000155 0.000866
490 Si 2 2.000287 1.999715 -0.000002 0.000572
491 Si 2 2.000886 1.999219 -0.000105 0.001667
492 Si 2 2.000172 1.999461 0.000367 0.000711
493 Si 2 2.000547 1.999811 -0.000358 0.000737
494 Si 2 2.000269 1.999909 -0.000178 0.000359
495 Si 2 2.001099 1.999912 -0.001011 0.001187
496 Si 2 2.000805 1.999342 -0.000147 0.001463
497 Si 2 2.000711 1.999511 -0.000222 0.001200
498 Si 2 2.000808 1.999992 -0.000800 0.000816
499 Si 2 2.000893 1.999444 -0.000337 0.001449
500 Si 2 2.000178 1.999306 0.000516 0.000872
501 Si 2 2.001010 1.999320 -0.000330 0.001690
502 Si 2 2.000764 1.999356 -0.000120 0.001408
503 Si 2 2.000675 1.999166 0.000159 0.001509
504 Si 2 2.001266 1.999324 -0.000589 0.001942
505 Si 2 2.001515 1.998848 -0.000364 0.002667
506 Si 2 2.000783 1.998584 0.000633 0.002198
507 Si 2 2.001150 1.998457 0.000393 0.002693
508 Si 2 1.999750 1.998246 0.002004 0.001504
509 Si 2 2.001612 1.998792 -0.000405 0.002820
510 Si 2 2.001293 1.998784 -0.000077 0.002509
511 Si 2 2.001652 1.998517 -0.000168 0.003135
512 Si 2 1.993749 1.984878 0.021373 0.008871
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.545 2.537 0.007 -0.082
2 Si 2 4.000 2.003 1.999 0.004 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.002 1.999 0.004 -0.001
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.003 1.999 0.004 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.001 1.999 0.002 -0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 2.000 0.001 -0.000
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.001 0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 -0.001
16 Si 2 4.000 2.001 1.999 0.001 0.000
17 Si 2 4.000 2.001 1.999 0.001 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.001 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.002 1.999 0.003 -0.001
26 Si 2 4.000 1.974 1.968 0.006 0.058
27 Si 2 4.000 2.001 1.999 0.002 0.000
28 Si 2 4.000 2.001 1.998 0.003 0.000
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.003
31 Si 2 4.000 2.002 1.999 0.003 -0.001
32 Si 2 4.000 2.001 1.998 0.003 0.001
33 Si 2 4.000 2.001 1.999 0.003 -0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.000
36 Si 2 4.000 2.002 1.999 0.003 -0.000
37 Si 2 4.000 2.000 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.001
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.001 1.999 0.002 0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.001
43 Si 2 4.000 2.001 2.000 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.002 -0.000
45 Si 2 4.000 2.001 1.999 0.001 0.000
46 Si 2 4.000 2.001 2.000 0.001 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.000 1.999 0.001 0.000
49 Si 2 4.000 2.001 1.999 0.001 0.000
50 Si 2 4.000 2.002 1.999 0.003 -0.001
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 -0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.001 1.999 0.002 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.001 1.999 0.003 -0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.001
59 Si 2 4.000 2.001 1.999 0.002 -0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.002 1.999 0.003 -0.001
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 1.999 0.002 -0.001
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.002 1.999 0.003 -0.000
69 Si 2 4.000 2.000 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.003 -0.000
72 Si 2 4.000 2.001 1.999 0.002 -0.000
73 Si 2 4.000 2.000 2.000 0.001 0.000
74 Si 2 4.000 2.001 1.999 0.002 -0.001
75 Si 2 4.000 2.000 2.000 0.001 -0.000
76 Si 2 4.000 2.001 1.999 0.002 0.000
77 Si 2 4.000 2.000 2.000 0.001 0.000
78 Si 2 4.000 2.001 2.000 0.001 -0.000
79 Si 2 4.000 2.001 1.999 0.001 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.000
81 Si 2 4.000 2.001 1.999 0.001 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.001 -0.000
84 Si 2 4.000 2.001 1.999 0.002 -0.000
85 Si 2 4.000 2.001 1.999 0.002 -0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.001 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 1.999 0.003 -0.001
91 Si 2 4.000 2.002 1.999 0.003 -0.001
92 Si 2 4.000 2.001 1.999 0.003 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.001 1.999 0.003 0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.000
98 Si 2 4.000 2.002 1.999 0.003 -0.000
99 Si 2 4.000 2.002 1.998 0.004 -0.000
100 Si 2 4.000 1.976 1.966 0.010 0.058
101 Si 2 4.000 2.002 2.000 0.002 -0.002
102 Si 2 4.000 2.001 1.999 0.002 -0.000
103 Si 2 4.000 2.004 1.998 0.005 -0.002
104 Si 2 4.000 2.001 1.998 0.003 0.001
105 Si 2 4.000 2.001 1.999 0.001 0.000
106 Si 2 4.000 2.001 1.999 0.002 -0.001
107 Si 2 4.000 2.001 2.000 0.001 -0.000
108 Si 2 4.000 2.001 1.999 0.002 0.000
109 Si 2 4.000 2.000 1.999 0.001 0.000
110 Si 2 4.000 2.001 2.000 0.001 -0.000
111 Si 2 4.000 2.001 1.999 0.002 -0.000
112 Si 2 4.000 2.001 1.999 0.001 0.000
113 Si 2 4.000 2.001 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.001 -0.000
116 Si 2 4.000 2.001 1.999 0.002 0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.002 1.998 0.003 -0.000
122 Si 2 4.000 2.003 1.999 0.005 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.999 0.004 -0.001
127 Si 2 4.000 2.002 1.999 0.004 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.000
129 Si 2 4.000 2.002 1.998 0.004 -0.001
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 0.000
133 Si 2 4.000 2.002 1.999 0.003 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.998 0.003 -0.000
138 Si 2 4.000 2.001 2.000 0.001 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.000 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.001 -0.000
143 Si 2 4.000 2.001 1.999 0.001 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.000
146 Si 2 4.000 2.002 1.999 0.002 -0.001
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.001 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.001 1.999 0.002 -0.000
151 Si 2 4.000 2.001 1.999 0.002 -0.000
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.004 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.000
157 Si 2 4.000 2.002 1.998 0.004 -0.001
158 Si 2 4.000 2.002 1.999 0.003 -0.000
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.003 0.000
161 Si 2 4.000 2.002 1.998 0.003 -0.000
162 Si 2 4.000 2.001 2.000 0.002 -0.001
163 Si 2 4.000 2.001 1.999 0.003 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.001
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.001
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.000 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 2.000 0.001 -0.000
176 Si 2 4.000 2.001 1.999 0.001 -0.000
177 Si 2 4.000 2.002 1.999 0.003 -0.000
178 Si 2 4.000 2.001 1.999 0.002 -0.001
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.000 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.001 1.999 0.002 -0.000
183 Si 2 4.000 2.001 2.000 0.001 -0.000
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.004 -0.001
186 Si 2 4.000 2.002 1.999 0.003 -0.001
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.004 -0.001
190 Si 2 4.000 2.002 1.999 0.002 -0.001
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.003 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.000
194 Si 2 4.000 2.001 2.000 0.001 -0.000
195 Si 2 4.000 2.002 1.999 0.003 -0.001
196 Si 2 4.000 2.001 1.999 0.003 -0.000
197 Si 2 4.000 2.001 1.999 0.003 -0.000
198 Si 2 4.000 2.001 1.999 0.001 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.001
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.000
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.000 2.000 0.001 -0.000
207 Si 2 4.000 2.001 2.000 0.001 -0.000
208 Si 2 4.000 2.001 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 2.000 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.000 1.999 0.001 0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.001
214 Si 2 4.000 2.001 1.999 0.002 -0.000
215 Si 2 4.000 2.001 2.000 0.001 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.004 -0.001
218 Si 2 4.000 2.002 1.999 0.003 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.998 0.004 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.002 -0.001
224 Si 2 4.000 2.001 1.999 0.003 0.000
225 Si 2 4.000 2.003 1.998 0.005 -0.000
226 Si 2 4.000 2.001 2.000 0.002 -0.001
227 Si 2 4.000 2.001 1.999 0.003 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.000
230 Si 2 4.000 2.001 1.999 0.001 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 2.000 0.001 -0.001
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.001
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 2.000 0.001 -0.000
239 Si 2 4.000 2.001 2.000 0.001 -0.000
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.001 -0.000
244 Si 2 4.000 2.000 1.999 0.001 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.001
246 Si 2 4.000 2.001 1.999 0.002 -0.000
247 Si 2 4.000 2.001 2.000 0.001 -0.000
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.998 0.004 -0.001
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 0.000
253 Si 2 4.000 2.003 1.998 0.004 -0.001
254 Si 2 4.000 2.002 1.999 0.003 -0.000
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.003 0.000
257 Si 2 4.000 2.001 1.999 0.002 0.000
258 Si 2 4.000 2.001 2.000 0.001 -0.001
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 1.999 0.001 0.000
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.001 -0.000
265 Si 2 4.000 2.001 1.999 0.001 0.000
266 Si 2 4.000 2.001 2.000 0.001 -0.001
267 Si 2 4.000 2.000 2.000 0.001 0.000
268 Si 2 4.000 2.001 2.000 0.001 -0.000
269 Si 2 4.000 2.000 2.000 0.001 0.000
270 Si 2 4.000 2.000 2.000 0.001 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.002 0.000
274 Si 2 4.000 2.001 2.000 0.001 -0.001
275 Si 2 4.000 2.000 1.999 0.001 0.000
276 Si 2 4.000 2.001 2.000 0.001 -0.000
277 Si 2 4.000 2.001 1.999 0.001 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 2.000 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.001 0.000
281 Si 2 4.000 2.001 1.999 0.003 -0.000
282 Si 2 4.000 2.001 1.999 0.002 -0.001
283 Si 2 4.000 2.001 1.999 0.001 0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.000
285 Si 2 4.000 2.001 1.999 0.002 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.002 1.999 0.002 -0.001
288 Si 2 4.000 2.001 1.999 0.003 0.000
289 Si 2 4.000 2.001 1.999 0.002 0.000
290 Si 2 4.000 2.001 2.000 0.002 -0.001
291 Si 2 4.000 2.001 1.999 0.003 -0.000
292 Si 2 4.000 2.002 1.999 0.002 -0.001
293 Si 2 4.000 2.001 1.999 0.001 0.000
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.002 1.999 0.003 -0.001
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.000 2.000 0.001 -0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 2.000 0.001 0.000
300 Si 2 4.000 2.000 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.000 0.000
302 Si 2 4.000 2.000 2.000 0.000 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 0.000
305 Si 2 4.000 2.001 1.999 0.001 -0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.000 2.000 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.001 1.999 0.001 -0.000
310 Si 2 4.000 2.001 2.000 0.001 -0.000
311 Si 2 4.000 2.001 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.001 0.000
313 Si 2 4.000 2.001 1.999 0.003 -0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.001
315 Si 2 4.000 2.001 1.999 0.001 0.000
316 Si 2 4.000 2.001 1.999 0.002 -0.000
317 Si 2 4.000 2.001 1.999 0.002 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.001
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.000
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.000 1.999 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.000 2.000 0.001 0.000
329 Si 2 4.000 2.000 2.000 0.001 0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.000 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.000 -0.000
334 Si 2 4.000 2.000 2.000 0.000 -0.000
335 Si 2 4.000 2.000 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 0.000
337 Si 2 4.000 2.001 1.999 0.001 -0.000
338 Si 2 4.000 2.001 2.000 0.001 -0.000
339 Si 2 4.000 2.000 2.000 0.001 0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.001 1.999 0.001 -0.000
342 Si 2 4.000 2.001 2.000 0.001 -0.000
343 Si 2 4.000 2.000 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.001
347 Si 2 4.000 2.001 1.999 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.002 -0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.001 1.999 0.002 0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.001
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 2.000 0.001 0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 1.999 0.001 0.000
361 Si 2 4.000 2.000 2.000 0.001 0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 0.000
364 Si 2 4.000 2.000 2.000 0.001 0.000
365 Si 2 4.000 2.000 2.000 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.000 0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.000 1.999 0.001 0.000
370 Si 2 4.000 2.001 2.000 0.001 -0.001
371 Si 2 4.000 2.000 2.000 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.001 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.001 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.000
377 Si 2 4.000 2.001 1.999 0.002 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.001 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.001 1.999 0.002 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.999 0.002 0.000
387 Si 2 4.000 1.975 1.967 0.008 0.058
388 Si 2 4.000 2.002 1.998 0.004 -0.000
389 Si 2 4.000 2.001 1.999 0.002 -0.000
390 Si 2 4.000 2.002 2.000 0.003 -0.002
391 Si 2 4.000 2.003 1.999 0.004 -0.002
392 Si 2 4.000 2.002 1.998 0.003 -0.000
393 Si 2 4.000 2.001 1.999 0.001 0.000
394 Si 2 4.000 2.000 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.002 -0.000
396 Si 2 4.000 2.001 2.000 0.001 -0.000
397 Si 2 4.000 2.000 2.000 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.000
399 Si 2 4.000 2.001 1.999 0.001 -0.000
400 Si 2 4.000 2.001 1.999 0.001 -0.000
401 Si 2 4.000 2.001 1.999 0.001 -0.000
402 Si 2 4.000 2.001 1.999 0.001 -0.000
403 Si 2 4.000 2.001 1.999 0.002 -0.000
404 Si 2 4.000 2.001 2.000 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.001 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.001 0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.001
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.002 -0.001
413 Si 2 4.000 2.002 1.999 0.003 -0.001
414 Si 2 4.000 2.003 1.999 0.004 -0.003
415 Si 2 4.000 2.002 1.999 0.003 -0.001
416 Si 2 4.000 2.002 1.999 0.004 -0.001
417 Si 2 4.000 2.002 1.998 0.003 -0.000
418 Si 2 4.000 2.001 1.999 0.002 -0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.000
421 Si 2 4.000 2.001 1.999 0.001 -0.000
422 Si 2 4.000 2.001 1.999 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 -0.000
424 Si 2 4.000 2.001 1.999 0.002 -0.000
425 Si 2 4.000 2.001 2.000 0.001 -0.000
426 Si 2 4.000 2.000 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.002 -0.000
428 Si 2 4.000 2.000 2.000 0.001 -0.000
429 Si 2 4.000 2.000 2.000 0.000 -0.000
430 Si 2 4.000 2.000 2.000 0.001 -0.000
431 Si 2 4.000 2.000 2.000 0.001 0.000
432 Si 2 4.000 2.001 1.999 0.001 -0.000
433 Si 2 4.000 2.001 2.000 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 2.000 0.001 -0.000
438 Si 2 4.000 2.001 1.999 0.001 -0.000
439 Si 2 4.000 2.001 1.999 0.001 0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.003 -0.000
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.002 -0.000
448 Si 2 4.000 2.001 1.999 0.003 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 1.999 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.002 -0.000
453 Si 2 4.000 2.001 2.000 0.001 -0.000
454 Si 2 4.000 2.001 1.999 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.002 0.000
456 Si 2 4.000 2.001 1.999 0.002 -0.000
457 Si 2 4.000 2.000 2.000 0.001 -0.000
458 Si 2 4.000 2.000 2.000 0.001 -0.000
459 Si 2 4.000 2.001 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.001 -0.000
461 Si 2 4.000 2.000 2.000 0.000 -0.000
462 Si 2 4.000 2.000 2.000 0.001 -0.000
463 Si 2 4.000 2.000 2.000 0.001 -0.000
464 Si 2 4.000 2.001 1.999 0.001 -0.000
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.001 2.000 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.002 -0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 2.000 0.001 -0.000
470 Si 2 4.000 2.001 1.999 0.001 -0.000
471 Si 2 4.000 2.001 1.999 0.001 -0.000
472 Si 2 4.000 2.001 1.999 0.002 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 -0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.001 1.999 0.003 -0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.001 2.000 0.001 -0.000
483 Si 2 4.000 2.002 1.999 0.003 -0.001
484 Si 2 4.000 2.002 1.999 0.003 -0.001
485 Si 2 4.000 2.001 1.999 0.002 -0.000
486 Si 2 4.000 2.001 1.999 0.002 -0.000
487 Si 2 4.000 2.002 2.000 0.003 -0.002
488 Si 2 4.000 2.002 1.999 0.003 -0.001
489 Si 2 4.000 2.000 2.000 0.001 0.000
490 Si 2 4.000 2.000 2.000 0.001 -0.000
491 Si 2 4.000 2.001 1.999 0.002 -0.000
492 Si 2 4.000 2.000 2.000 0.001 -0.000
493 Si 2 4.000 2.000 2.000 0.001 -0.000
494 Si 2 4.000 2.000 2.000 0.001 -0.000
495 Si 2 4.000 2.001 2.000 0.001 -0.000
496 Si 2 4.000 2.001 1.999 0.001 -0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.001 2.000 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 -0.000
500 Si 2 4.000 2.001 2.000 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.001 -0.000
502 Si 2 4.000 2.001 1.999 0.001 -0.000
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.001
506 Si 2 4.000 2.001 1.999 0.002 0.000
507 Si 2 4.000 2.001 1.998 0.003 0.000
508 Si 2 4.000 2.001 1.999 0.003 0.000
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 1.999 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.974 1.967 0.007 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -12.45003923 Y= -2.20362967 Z= -43.37858925 Total= 45.18364157
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27271262 -0.24644831 -0.23744264 -0.23742954
-0.23740978 -0.23699522 -0.23698860 -0.23513202
-0.22813664 -0.22813355 -0.22811862 -0.22750833
-0.22749712 -0.22748253 -0.22720462 -0.22719760
-0.22717680 -0.22716896 -0.22715555 -0.22353646
-0.21822040 -0.21820821 -0.21820008 -0.21797644
-0.21796785 -0.21796436 -0.21793946 -0.21476304
-0.20798048 -0.20795443 -0.20793300 -0.20769967
-0.20768832 -0.20597081 -0.19989807 -0.19986911
-0.19985206 -0.19901539 -0.19899915 -0.19897160
-0.19894894 -0.19891056 -0.19859920 -0.19857200
-0.19856935 -0.19852115 -0.19848992 -0.19846639
-0.19836135 -0.19835816 -0.19832459 -0.19825693
-0.19823065 -0.19818921 -0.19814272 -0.19809829
-0.19806951 -0.19452741 -0.19116045 -0.19112532
-0.19110368 -0.19076220 -0.19073463 -0.19073079
-0.19058630 -0.19014521 -0.19012045 -0.19010527
-0.19009354 -0.19008464 -0.19006263 -0.19005533
-0.19004873 -0.19002292 -0.19001433 -0.18999310
-0.18997193 -0.18995681 -0.18994390 -0.18993956
-0.18992404 -0.18163279 -0.17311214 -0.17304002
-0.17290077 -0.17260478 -0.17260119 -0.17252164
-0.17247454 -0.17246120 -0.17244859 -0.17228899
-0.17226193 -0.17068758 -0.16910251 -0.16901258
-0.16892965 -0.16781347 -0.16779803 -0.16778504
-0.16768794 -0.16762311 -0.16760686 -0.16756866
-0.16753040 -0.16750246 -0.16744166 -0.16741134
-0.16739218 -0.16734528 -0.16731250 -0.16729483
-0.16727900 -0.16726186 -0.16724520 -0.16711793
-0.16711014 -0.16311280 -0.16185212 -0.16179251
-0.16166703 -0.16103522 -0.15998382 -0.15995381
-0.15992399 -0.15966905 -0.15964749 -0.15718217
-0.15374023 -0.15370698 -0.15362913 -0.15286169
-0.15284908 -0.15239519 -0.15238040 -0.15237518
-0.15236778 -0.15234768 -0.15232349 -0.15227213
-0.15223240 -0.15220545 -0.15219916 -0.15217925
-0.15217135 -0.15192036 -0.15190433 -0.15188730
-0.15186006 -0.15185825 -0.15185002 -0.14966684
-0.14839627 -0.14834802 -0.14828607 -0.14784058
-0.14782908 -0.14781189 -0.14779343 -0.14776973
-0.14773384 -0.14770738 -0.14769623 -0.14764045
-0.14763740 -0.14761535 -0.14760541 -0.14758775
-0.14757770 -0.14753697 -0.14752982 -0.14748711
-0.14746714 -0.14746447 -0.14740207 -0.14405484
-0.14301303 -0.14297100 -0.14292365 -0.14241818
-0.14237545 -0.14235061 -0.14218996 -0.14218678
-0.14214596 -0.14213788 -0.14209956 -0.14191133
-0.14189735 -0.14189247 -0.14185736 -0.14180992
-0.14178589 -0.14176613 -0.14175132 -0.14172509
-0.14168887 -0.14164389 -0.14163835 -0.13527870
-0.13393598 -0.13387970 -0.13384186 -0.13346659
-0.13344702 -0.13342439 -0.13313273 -0.13311794
-0.13308488 -0.13302294 -0.13301816 -0.13290009
-0.13285863 -0.13285271 -0.13281429 -0.13280321
-0.13275559 -0.13273179 -0.13269253 -0.13267222
-0.13266302 -0.13265959 -0.13264457 -0.11361484
-0.11108035 -0.11106715 -0.11106373 -0.11067828
-0.11065735 -0.11064049 -0.11055039 -0.11052895
-0.11047167 -0.11046256 -0.11044849 -0.10098536
-0.09653872 -0.09643827 -0.09625988 -0.09572586
-0.09568760 -0.09431820 -0.09363235 -0.09360319
-0.09350827 -0.09294893 -0.09288513 -0.09273475
-0.09272777 -0.09267872 -0.09257646 -0.09256380
-0.09252242 -0.09247339 -0.09244724 -0.09243904
-0.09238960 -0.09236862 -0.09233817 -0.09226291
-0.09220287 -0.09217156 -0.09213405 -0.09212009
-0.09209536 -0.08990889 -0.08960535 -0.08959205
-0.08950037 -0.08943706 -0.08937603 -0.08936079
-0.08932390 -0.08929590 -0.08928917 -0.08924764
-0.08921459 -0.07642808 -0.07447016 -0.07446143
-0.07445877 -0.07385944 -0.07384447 -0.07379605
-0.07377048 -0.07375330 -0.07370476 -0.07368600
-0.07366580 -0.06630115 -0.06494612 -0.06490001
-0.06482333 -0.06222006 -0.05994843 -0.05988941
-0.05985335 -0.05791809 -0.05788626 -0.05786607
-0.05779802 -0.05779145 -0.05777346 -0.05765386
-0.05764790 -0.05733312 -0.05732067 -0.05728451
-0.05726273 -0.05724541 -0.05723512 -0.05721816
-0.05719851 -0.05715697 -0.05713693 -0.05710171
-0.05704523 -0.05313551 -0.05124486 -0.05121242
-0.05119237 -0.05007312 -0.05003354 -0.05001964
-0.04983808 -0.04983411 -0.04965173 -0.04964067
-0.04963211 -0.04962352 -0.04961484 -0.04959041
-0.04943694 -0.04942840 -0.04932685 -0.04931917
-0.04931170 -0.04929187 -0.04929010 -0.04926629
-0.04925806 -0.04571123 -0.04519576 -0.04516968
-0.04512285 -0.04322468 -0.04319153 -0.04318472
-0.04296115 -0.04295129 -0.04292989 -0.04292401
-0.04287459 -0.04285955 -0.04284955 -0.04284143
-0.04283221 -0.04275925 -0.04274718 -0.04267890
-0.04267534 -0.04265122 -0.04260089 -0.04257993
-0.04257468 -0.04242627 -0.04235769 -0.04234417
-0.04232728 -0.04230483 -0.04230222 -0.04228205
-0.04221655 -0.04218555 -0.04217833 -0.04216899
-0.04216139 -0.04215392 -0.04211965 -0.04210700
-0.04209192 -0.04205151 -0.04204102 -0.04202609
-0.04201725 -0.04200691 -0.04199472 -0.04196324
-0.04193861 -0.03035140 -0.02888877 -0.02888625
-0.02887837 -0.02807749 -0.02804460 -0.02757253
-0.02754694 -0.02753985 -0.02745877 -0.02745170
-0.02744601 -0.02740767 -0.02740119 -0.02739091
-0.02733702 -0.02733577 -0.02730892 -0.02715027
-0.02713108 -0.02712589 -0.02711854 -0.02711573
-0.02708691 -0.01977935 -0.01959904 -0.01958538
-0.01956700 -0.01948192 -0.01945032 -0.01114072
-0.01052460 -0.01050822 -0.01048283 -0.00971631
-0.00970698 -0.00970262 -0.00968675 -0.00967015
-0.00965343 -0.00964117 -0.00963094 -0.00412163
-0.00402345 -0.00399748 -0.00397176 -0.00284712
-0.00281895 -0.00280601 -0.00263139 -0.00221591
-0.00219661 -0.00217293 -0.00216496 -0.00215940
-0.00214816 -0.00210978 -0.00210341 -0.00209261
-0.00208052 -0.00204452 -0.00203650 -0.00202762
-0.00201951 -0.00200095 -0.00198130 0.02651645
0.02658292 0.02665484 0.03039725 0.03327244
0.03329267 0.03333050 0.03364179 0.03365139
0.03383588 0.03385723 0.03387819 0.03388528
0.03390213 0.03393165 0.03394732 0.03394992
0.03411640 0.03413589 0.03415122 0.03421040
0.03421978 0.03423601 0.03427659 0.03428414
0.03428659 0.03430190 0.03430473 0.03431989
0.03432145 0.03433335 0.03434746 0.03437856
0.03439699 0.03440447 0.03444411 0.03608445
0.03609090 0.03610418 0.03664085 0.03669003
0.03688958 0.03689284 0.03690027 0.03698204
0.03698381 0.03699302 0.03700287 0.03723300
0.03730163 0.03731498 0.03732041 0.03737470
0.03737532 0.03737989 0.03748420 0.03748817
0.03748935 0.03749528 0.03750827 0.04624160
0.04625410 0.04628450 0.04701496 0.04746961
0.04749074 0.04751274 0.04759318 0.04895462
0.04896526 0.04897508 0.05070986 0.05072199
0.05084154 0.05085190 0.05085369 0.05086713
0.05086937 0.05087485 0.05093988 0.05320155
0.05320765 0.05321620 0.05428708 0.05444216
0.05445995 0.05446334 0.05448389 0.05450622
0.05455440 0.05456496 0.05459303 0.05792103
0.05795015 0.05799474 0.06048530 0.06179930
0.06182349 0.06187751 0.06189163 0.06192266
0.06219829 0.06221198 0.06228821 0.06232191
0.06232575 0.06234046 0.06234358 0.06236271
0.06236589 0.06237905 0.06238329 0.06239159
0.06240823 0.06243043 0.06247073 0.06249066
0.06250936 0.06252728 0.06254227 0.06256454
0.06258254 0.06427035 0.06429587 0.06430001
0.06509141 0.06524315 0.06529467 0.06534050
0.06534795 0.06539549 0.06540500 0.06544170
0.06547651 0.06551910 0.06553159 0.06556655
0.06557165 0.06563330 0.06567156 0.06568640
0.06569458 0.06570618 0.06576278 0.06577275
0.06579261 0.06604032 0.06605402 0.06608743
0.06627953 0.06630556 0.06631949 0.06679216
0.06681070 0.06681558 0.06683201 0.06686419
0.06690152 0.06696398 0.06697862 0.06699916
0.06701264 0.06702672 0.06706462 0.06719762
0.06721817 0.06722609 0.06726137 0.06726638
0.06728875 0.06863684 0.06864875 0.06866107
0.06887643 0.06888109 0.06889017 0.06891231
0.06891703 0.06892644 0.06894628 0.06895634
0.06896262 0.06897511 0.06898136 0.06898994
0.06899434 0.06900210 0.06901255 0.06908307
0.06908954 0.06909297 0.06910553 0.06911975
0.06912628 0.08367227 0.08370684 0.08375227
0.08749470 0.08754777 0.08755823 0.08841179
0.08842947 0.08848502 0.09068275 0.09069142
0.09070320 0.09075214 0.09075728 0.09079019
0.09079237 0.09080769 0.09085911 0.09092102
0.09093213 0.09095866 0.09096838 0.09101967
0.09103419 0.09105189 0.09109922 0.09114143
0.09117051 0.09120865 0.09122396 0.09135229
0.09173763 0.09174795 0.09177051 0.09216103
0.09216870 0.09218454 0.09234740 0.09242705
0.09243736 0.09244807 0.09256364 0.09257658
0.09281868 0.09283968 0.09285178 0.09288185
0.09289322 0.09290577 0.09295438 0.09296182
0.09296989 0.09299601 0.09300089 0.09302084
0.09302753 0.09304221 0.09315492 0.09316641
0.09319837 0.09320348 0.09323218 0.09325128
0.09332233 0.09333675 0.09335629 0.09541765
0.09544919 0.09546590 0.09653155 0.09655476
0.09655862 0.09675689 0.09676274 0.09677162
0.09678544 0.09678844 0.09680578 0.09689341
0.09690376 0.09691163 0.09691854 0.09693025
0.09693705 0.09698088 0.09706419 0.09707231
0.09740837 0.09741669 0.09743592 0.09756368
0.09758331 0.09759494 0.09768865 0.09769668
0.09769766 0.09771057 0.09772084 0.09773119
0.09774028 0.09775159 0.09776601 0.10056497
0.10059047 0.10065867 0.10116381 0.10139146
0.10143217 0.10149080 0.10153652 0.10157449
0.10164144 0.10166389 0.10172075 0.10178513
0.10180974 0.10182738 0.10184598 0.10189525
0.10190852 0.10195869 0.10196782 0.10201295
0.10209927 0.10216632 0.10218731 0.10305265
0.10306615 0.10310266 0.10321908 0.10323948
0.10324088 0.10330183 0.10334440 0.10337014
0.10337571 0.10338431 0.10340139 0.10940467
0.10945940 0.10951577 0.11095081 0.11099929
0.11101082 0.11108349 0.11117506 0.11119214
0.11125477 0.11129417 0.11130528 0.11131058
0.11131594 0.11132967 0.11134461 0.11136215
0.11136429 0.11140665 0.11142513 0.11147271
0.11150998 0.11151508 0.11153579 0.11279267
0.11283014 0.11286232 0.11301030 0.11303874
0.11304589 0.11305705 0.11308278 0.11310811
0.11316443 0.11318169 0.11318469 0.11319203
0.11319747 0.11320528 0.11320942 0.11322276
0.11322532 0.11323621 0.11324415 0.11324737
0.11325433 0.11326782 0.11327126 0.12128906
0.12131004 0.12134980 0.12263205 0.12266808
0.12271074 0.12275056 0.12280049 0.12283962
0.12288664 0.12291975 0.12293729 0.12381684
0.12382479 0.12385986 0.12397314 0.12441483
0.12444140 0.12463556 0.12465881 0.12467210
0.12475619 0.12476595 0.12477913 0.12479064
0.12479439 0.12481338 0.12481692 0.12484104
0.12490533 0.12491593 0.12491984 0.12493433
0.12494605 0.12495361 0.12497644 0.13092786
0.13094319 0.13097971 0.13226443 0.13227158
0.13228232 0.13230107 0.13242981 0.13243770
0.13244825 0.13262081 0.13262782 0.13335684
0.13338412 0.13343184 0.13379901 0.13381086
0.13381367 0.13384793 0.13387598 0.13388734
0.13390624 0.13395234 0.13396122 0.13400040
0.13400690 0.13403010 0.13404689 0.13413945
0.13417401 0.13421387 0.13422410 0.13426913
0.13428002 0.13428493 0.13435990 0.13823899
0.13826838 0.13828266 0.13929565 0.13931620
0.13949622 0.13949987 0.13952076 0.13957777
0.13965092 0.13968151 0.13968711 0.13979052
0.13980474 0.13982867 0.13983898 0.13987738
0.13989517 0.13991966 0.14005776 0.14006401
0.14008716 0.14012372 0.14013436 0.14203787
0.14224620 0.14225774 0.14228221 0.14263402
0.14264703 0.14287657 0.14295407 0.14303339
0.14325808 0.14331050 0.14336543 0.14343097
0.14344621 0.14347822 0.14353938 0.14362600
0.14362953 0.14507091 0.14511440 0.14518288
0.14532521 0.14540646 0.14542870 0.14547401
0.14550149 0.14581247 0.14581793 0.14583529
0.14587228 0.14589300 0.14591019 0.14594627
0.14601563 0.14604128 0.14604968 0.14607288
0.14609279 0.14614078 0.14622771 0.14627681
0.14631078 0.14826897 0.14828889 0.14832572
0.14838070 0.14840783 0.14848302 0.14851115
0.14859610 0.16098608 0.16100764 0.16102922
0.16227670 0.16229204 0.16230426 0.16248210
0.16249300 0.16251252 0.16282130 0.16283346
0.16285463 0.16394846 0.16396941 0.16401474
0.16414748 0.16416496 0.16425550 0.16428857
0.16430386 0.16431510 0.16433096 0.16433292
0.16434919 0.16436557 0.16437323 0.16440515
0.16440817 0.18044257 0.18045793 0.18048466
0.18110472 0.18111578 0.18131706 0.18132353
0.18132646 0.18153111 0.18154998 0.18157601
0.18167799 0.19174490 0.19185865 0.19208137
0.21671721
Fermi Energy [eV] : 5.897175
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27246008 -0.24637644 -0.23736513 -0.23735341
-0.23732686 -0.23692332 -0.23691506 -0.23505944
-0.22805538 -0.22805292 -0.22803168 -0.22743625
-0.22742179 -0.22740677 -0.22713302 -0.22712499
-0.22710647 -0.22709820 -0.22708107 -0.22345826
-0.21814441 -0.21813464 -0.21812371 -0.21790291
-0.21789336 -0.21789139 -0.21786739 -0.21467570
-0.20789985 -0.20786750 -0.20785335 -0.20762497
-0.20761578 -0.20590312 -0.19980867 -0.19977446
-0.19976594 -0.19894314 -0.19892647 -0.19889191
-0.19886568 -0.19882981 -0.19852778 -0.19850111
-0.19849417 -0.19844977 -0.19841787 -0.19839733
-0.19829788 -0.19829059 -0.19825611 -0.19818270
-0.19815703 -0.19811642 -0.19807589 -0.19803226
-0.19800463 -0.19446037 -0.19108085 -0.19104344
-0.19103070 -0.19068702 -0.19066193 -0.19065775
-0.19051057 -0.19007264 -0.19005059 -0.19003734
-0.19002262 -0.19001308 -0.18999391 -0.18998782
-0.18998270 -0.18995523 -0.18994494 -0.18992529
-0.18990670 -0.18989396 -0.18987691 -0.18986831
-0.18985618 -0.18154382 -0.17302796 -0.17295447
-0.17282047 -0.17253315 -0.17252767 -0.17245105
-0.17240555 -0.17238957 -0.17237397 -0.17222165
-0.17219484 -0.17062286 -0.16902045 -0.16893514
-0.16884558 -0.16775132 -0.16773407 -0.16772319
-0.16762175 -0.16756195 -0.16754411 -0.16750451
-0.16746273 -0.16742981 -0.16737244 -0.16734167
-0.16732757 -0.16728223 -0.16725196 -0.16723849
-0.16721829 -0.16719563 -0.16718242 -0.16705442
-0.16704760 -0.16304250 -0.16178905 -0.16173873
-0.16160461 -0.16095912 -0.15990308 -0.15986302
-0.15984470 -0.15961419 -0.15957366 -0.15711413
-0.15365538 -0.15361001 -0.15354042 -0.15280223
-0.15277608 -0.15233415 -0.15231426 -0.15229996
-0.15229814 -0.15227721 -0.15224530 -0.15220716
-0.15216134 -0.15213657 -0.15213061 -0.15211376
-0.15210296 -0.15185212 -0.15184183 -0.15182710
-0.15180203 -0.15179203 -0.15177676 -0.14961046
-0.14832026 -0.14827173 -0.14820873 -0.14777768
-0.14776128 -0.14775031 -0.14773618 -0.14770856
-0.14766815 -0.14764168 -0.14763477 -0.14758119
-0.14757567 -0.14755372 -0.14754932 -0.14752469
-0.14751492 -0.14747085 -0.14746521 -0.14741880
-0.14740265 -0.14739897 -0.14733302 -0.14399993
-0.14294466 -0.14290378 -0.14285634 -0.14236143
-0.14231047 -0.14229468 -0.14212768 -0.14212479
-0.14208336 -0.14207727 -0.14204172 -0.14185489
-0.14184042 -0.14183308 -0.14179662 -0.14174976
-0.14172588 -0.14170615 -0.14168830 -0.14166376
-0.14162312 -0.14159318 -0.14157194 -0.13521891
-0.13386604 -0.13380674 -0.13377466 -0.13340799
-0.13338761 -0.13336409 -0.13307029 -0.13305797
-0.13302129 -0.13295953 -0.13295347 -0.13283445
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0.18172366 0.19178107 0.19199041 0.19274978
Fermi Energy [eV] : 5.244988
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21568805 0.21611605 0.21620836 0.21625298
0.21643238 0.21886230 0.21971802 0.22017776
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0.29570839 0.29572046 0.29574694 0.29576964
0.29903026 0.29913928 0.29915341 0.29918174
0.30011797 0.30015639 0.30017236 0.30020012
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0.30701072 0.30702488 0.30704008 0.30715262
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0.30869297 0.30893065 0.30894143 0.30895069
0.30918455 0.30919954 0.30922748 0.30938973
0.31055183 0.31058591 0.31060005 0.31095627
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0.31124300 0.31127177 0.31129219 0.31134652
0.31138046 0.31139822 0.31141106 0.31143835
0.31148087 0.31149119 0.31150614 0.31154116
0.31632953 0.31636747 0.31638835 0.31667148
0.31709455 0.31711083 0.31711788 0.31723551
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0.31761704 0.31762810 0.31766137 0.31768001
0.31770745 0.31771368 0.31785377 0.31787480
0.31790100 0.31795880 0.31799105 0.31806241
0.31811047 0.31812954 0.31885742 0.32209409
0.32213239 0.32215659 0.32331041 0.32332584
0.32333135 0.32335371 0.32338247 0.32339184
0.32339752 0.32341128 0.32347896 0.32348329
0.32348664 0.32353307 0.32356841 0.32610827
0.32668156 0.32670356 0.32671864 0.32787160
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0.32801031 0.32802367 0.32803581 0.32804315
0.32805691 0.32806382 0.32820565 0.32821290
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0.32826161 0.32827229 0.32828498 0.32921443
0.32922055 0.32924564 0.32935262 0.32939708
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0.32965177 0.32966218 0.32967122 0.32968120
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0.32975705 0.32977007 0.32978680 0.32981669
0.32983199 0.32986257 0.33002630 0.33004504
0.33005085 0.33035397 0.33036791 0.33037975
0.33044532 0.33044736 0.33047389 0.33688973
0.33694346 0.33695683 0.33760432 0.33776833
0.33779528 0.33788614 0.33791428 0.33797660
0.33812175 0.33812388 0.33816492 0.33816959
0.33823279 0.33824520 0.33825289 0.33831503
0.33838638 0.33846516 0.33848898 0.33850403
0.33856503 0.33859246 0.33863166 0.33873805
0.33941112 0.33943781 0.33944817 0.33974296
0.33975036 0.33976102 0.33992087 0.33993321
0.33994183 0.33994942 0.33996201 0.33999230
0.33999790 0.34001057 0.34009227 0.34010930
0.34013199 0.34014059 0.34014436 0.34027802
0.34028181 0.34028693 0.34029687 0.35093658
0.35096162 0.35098090 0.35122556 0.35152017
0.35153650 0.35154425 0.35155680 0.35159777
0.35164997 0.35166514 0.35169282 0.35424998
0.35426323 0.35428169 0.35468689 0.35472127
0.35474976 0.35480152 0.35480923 0.35481235
0.35486326 0.35487917 0.35490543 0.35615578
0.35680314 0.35681813 0.35686103 0.35750146
0.35751832 0.35763215 0.35764220 0.35766610
0.35778256 0.35779915 0.35782618 0.35785964
0.35787823 0.35789536 0.35802632 0.35803430
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1.58523196 1.58970289 1.58974223 1.58977397
1.59256913 1.59262603 1.59275817 1.59294020
1.59301763 1.59413828 1.59414213 1.59422082
1.59427038 1.59440352 1.59443472 1.59446774
1.59451528 1.59453716 1.59457365 1.59460545
1.59461901 1.59464555 1.59467919 1.59471196
1.59475945 1.59480493 1.59484445 1.59485568
1.59761759 1.59765976 1.59770983 1.59773726
1.59787144 1.59831265 1.59832911 1.59842571
1.59851178 1.59853083 1.59857538 1.59863941
1.59865901 1.59868798 1.59869859 1.59901005
1.59919468 1.59921242 1.59949454 1.59950443
1.59963325 1.59975047 1.59980941 1.59986670
1.59998577 1.60000385 1.60011076 1.60011916
1.60013501 1.60015543 1.60022510 1.60025500
1.60030360 1.60045254 1.60045936 1.60049202
1.60373834 1.60376266 1.60379249 1.60424868
1.60428312 1.60453935 1.60455775 1.60456757
1.60457559 1.60465416 1.60471433 1.60473020
1.60474640 1.60478758 1.60486055 1.60489889
1.60491694 1.60493006 1.60500344 1.60508912
1.60509836 1.60510997 1.60522876 1.60524607
1.60542016 1.60552660 1.60556145 1.60557908
1.60561165 1.60565516 1.60570029 1.60571380
1.60573845 1.60593735 1.60601243 1.60607496
1.61374619 1.61437798 1.61443700 1.61443899
1.61468104 1.61473418 1.61487983 1.61494984
1.61506121 1.61509192 1.61513502 1.61524259
1.61531237 1.61534675 1.61539790 1.61542754
1.61552411 1.61557670 1.61560534 1.61563946
1.61573506 1.61605944 1.61610656 1.61618570
1.62633041 1.62642330 1.62643792 1.62649888
1.62659289 1.62670603 1.62687822 1.62689911
1.64555767 1.64562039 1.64564317 1.64572439
1.64576962 1.64603942 1.64607428 1.64613009
1.64624559 1.64627479 1.64634548 1.64638258
1.64642543 1.64645125 1.64650931 1.64655103
1.64662631 1.64674690 1.64680068 1.64680997
1.64681916 1.64686070 1.64693095 1.64711302
1.65522503 1.65531027 1.65541484 1.65549284
1.65554584 1.65575365 1.65578720 1.65581251
1.65585034 1.65591037 1.65597682 1.65600664
1.66369382 1.66373598 1.66392941 1.66396304
1.66399286 1.66401062 1.66410445 1.66417970
1.66418396 1.66423805 1.66424121 1.66437626
1.66509042 1.66516207 1.66527586 1.66529493
1.66533636 1.66544688 1.66547951 1.66555894
1.66560898 1.66564984 1.66570092 1.66583878
1.68708093 1.68708496 1.68710691 1.68712711
1.68714886 1.68776192 1.70410290 1.70411698
1.70517228 1.70520658 1.70522914 1.70525303
1.70527988 1.70529971 1.70536265 1.70551568
1.70554608 1.70565126 1.70566543 1.70568908
1.70571072 1.70574820 1.70577630 1.70580959
1.70582655 1.70584227 1.70585648 1.70596643
1.70597222 1.70602474 1.70809734 1.70813381
1.70814764 1.70816836 1.70821029 1.70828170
1.70829509 1.70833805 1.70836206 1.70838025
1.70839747 1.70843062 1.70860259 1.70861711
1.70864480 1.70866190 1.70868248 1.70882469
1.70886277 1.70891363 1.70896425 1.70899193
1.70904698 1.70909811 1.70990051 1.71003354
1.71023811 1.71785507 1.71789343 1.71792250
1.71848721 1.71852259 1.71859565 1.71860652
1.71864049 1.71889754 1.71908400 1.71915631
1.71918943 1.71919678 1.71922755 1.71924477
1.71926851 1.71927301 1.71928707 1.71934909
1.71936295 1.71937302 1.72001245 1.72001458
1.72006640 1.73282079 1.73283645 1.73289500
1.73291284 1.73293280 1.73300626 1.73308048
1.73311301 1.73323716 1.73326737 1.73333256
1.73339701 1.73343594 1.73349121 1.73357962
1.73359153 1.74681264 1.74907170 1.74909619
1.74923100 1.74931651 1.74942873 1.74950283
1.75022723 1.75029155 1.75033411 1.75038076
1.75051468 1.75057972 1.75059800 1.75072497
1.75115938 1.75121638 1.75123955 1.75126265
1.75129876 1.75133479 1.75134725 1.75137056
1.75140954 1.75147552 1.75149688 1.75152396
1.75156280 1.75160057 1.75161710 1.75166327
1.75168638 1.75170849 1.75175036 1.75178316
1.75180626 1.75183495 1.75185868 1.75189723
1.75193602 1.75196515 1.75207472 1.75210297
1.75246223 1.75247310 1.75314507 1.75327049
1.75339338 1.76568552 1.76572056 1.76577253
1.76579215 1.76585546 1.76593830 1.76600487
1.76603202 1.76611661 1.76632369 1.76640482
1.76644197 1.76650679 1.76673570 1.76676097
1.76678000 1.76682823 1.76684558 1.76693068
1.76712594 1.76714579 1.76751494 1.76754212
1.76759163 1.77482206 1.77484861 1.77492213
1.77502444 1.77504766 1.77524000 1.77531215
1.77535724 1.77537945 1.77543812 1.77547306
1.77550699 1.77560673 1.77571686 1.77579150
1.77584138 1.77589719 1.77592333 1.77597243
1.77600678 1.77605316 1.77707351 1.77715608
1.77720051 1.78691694 1.78698019 1.78698361
1.78699584 1.78703979 1.78736806 1.78739233
1.78740240 1.78752189 1.78753169 1.78755579
1.78759991 1.78764358 1.78768937 1.78779282
1.78782856 1.78784843 1.78789596 1.78791348
1.78792275 1.78798784 1.78817296 1.78821444
1.78824309 1.79172536 1.79283185 1.79288520
1.79292852 1.79324285 1.79327883 1.79329746
1.79330818 1.79333506 1.79339973 1.79342081
1.79345537 1.80546606 1.80549935 1.80557704
1.80562061 1.80566049 1.80597308 1.80599406
1.80604086 1.80610899 1.80612856 1.80616777
1.80619077 1.80621306 1.80622403 1.80624497
1.80625621 1.80628707 1.80633529 1.80635318
1.80638873 1.80648849 1.80672940 1.80684527
1.80687051 1.80948770 1.80950561 1.80956736
1.80959748 1.80961965 1.80966354 1.80978154
1.80979325 1.80980244 1.80998966 1.81002177
1.81011875 1.82554995 1.82562024 1.82565891
1.82566765 1.82571651 1.82576812 1.82590369
1.82594463 1.82602045 1.82611751 1.82616507
1.82623535 1.92798715 1.92805718 1.92807063
1.92812942 1.92819995 1.92826986 1.92840906
1.92841938 1.92852412 1.92905924 1.92911827
1.92922808 1.95733054 1.95738871 1.95757856
1.95795260 1.95805372 1.95806677 1.95813758
1.95817916 1.95823726 1.95842334 1.95854014
1.95863713 1.95875532 1.95877535 1.95894499
1.95909021 1.95914702 1.95951887 3.14763102
3.33997206 3.35869462 3.35870371 3.35872397
3.35919614 3.35920461 3.36838625 3.37349718
3.37356500 3.37360738 3.37448727 3.37453630
3.37460683 3.37466069 3.37558714 3.37566629
3.37569549 3.37577241 3.37583475 3.37590680
3.37593782 3.37599111 3.37601146 3.37602051
3.37603268 3.37604692 3.38088892 3.38273042
3.38281126 3.38293348 3.38754203 3.38760721
3.38773661 3.38783646 3.39136720 3.39143965
3.39150047 3.39152161 3.39235897 3.39243157
3.39253395 3.39254302 3.39257183 3.39259812
3.39261964 3.39262331 3.39278465 3.39278632
3.39281712 3.39283105 3.39284616 3.39287660
3.39289166 3.39291658 3.39378145 3.39400395
3.39404207 3.39406567 3.39451997 3.39457766
3.39461022 3.39464835 3.39469793 3.39471728
3.39504344 3.39505862 3.39507857 3.39509187
3.39510873 3.39512729 3.39533639 3.39536462
3.39538994 3.39541173 3.39544807 3.39549200
3.39549425 3.39551510 3.39559869 3.39561646
3.39562561 3.39565960 3.39569660 3.39573434
3.39574623 3.39581658 3.39582720 3.39583821
3.39585030 3.39586009 3.39587835 3.39589060
3.39590118 3.39590555 3.39593598 3.39594680
3.39598206 3.39599132 3.39602542 3.39603816
3.39606692 3.39609972 3.39612609 3.39613837
3.39614831 3.39616421 3.39628670 3.39630572
3.39896194 3.39900672 3.39904600 3.39908859
3.39964102 3.39964889 3.39969398 3.39971977
3.39973271 3.39974502 3.39984892 3.39985845
3.40128740 3.40190851 3.40197269 3.40203474
3.40467781 3.40688759 3.40692125 3.40694481
3.40697090 3.40718447 3.40721341 3.40727809
3.40758495 3.40759374 3.40780102 3.40782630
3.40784521 3.40791878 3.40794530 3.40816766
3.40821069 3.40836385 3.40838037 3.40840167
3.40840863 3.40841823 3.40843451 3.40845221
3.40849480 3.40851122 3.40854928 3.40859593
3.40863176 3.40866018 3.40870081 3.40972847
3.40976081 3.40980585 3.40984902 3.40989298
3.40990903 3.40991297 3.40996304 3.41003795
3.41007837 3.41010573 3.41012913 3.41047762
3.41048216 3.41051704 3.41062944 3.41065767
3.41068650 3.41077775 3.41078339 3.41080606
3.41082810 3.41083835 3.41090055 3.41094885
3.41095991 3.41102375 3.41107421 3.41108382
3.41110677 3.41111441 3.41113127 3.41114200
3.41114986 3.41115579 3.41117129 3.41124178
3.41126690 3.41128460 3.41129100 3.41129917
3.41130599 3.41132395 3.41133154 3.41133872
3.41134590 3.41136453 3.41137817 3.41138387
3.41139065 3.41139476 3.41141046 3.41142630
3.41142914 3.41144451 3.41153307 3.41160102
3.41164435 3.41172938 3.41181732 3.41182263
3.41185011 3.41186365 3.41187542 3.41189074
3.41191011 3.41192684 3.41198503 3.41200388
3.41203537 3.41214177 3.41215298 3.41219762
3.41240063 3.41241884 3.41243459 3.41244317
3.41245608 3.41245833 3.41246812 3.41247888
3.41249762 3.41250377 3.41254348 3.41255883
3.41265369 3.41268580 3.41269270 3.41269594
3.41270341 3.41272313 3.41308958 3.41337239
3.41339765 3.41340246 3.41341539 3.41345264
3.41347981 3.41348392 3.41349844 3.41351303
3.41431597 3.41441131 3.41444055 3.41446135
3.41460394 3.41464177 3.41466494 3.41478892
3.41485086 3.41505750 3.41508126 3.41509239
3.41512786 3.41516656 3.41517881 3.41519868
3.41523965 3.41524727 3.41526737 3.41528302
3.41531814 3.41533599 3.41535305 3.41537592
3.41564770 3.41573592 3.41580138 3.41581324
3.41581532 3.41584176 3.41586518 3.41589138
3.41618064 3.41618337 3.41620983 3.41621425
3.41625444 3.41627164 3.41634060 3.41635276
3.41636973 3.41640659 3.41644615 3.41644988
3.41652635 3.41656288 3.41658393 3.41658787
3.41659899 3.41662079 3.41665096 3.41665746
3.41667368 3.41671088 3.41671462 3.41672379
3.41675037 3.41679521 3.41684030 3.41686617
3.41688394 3.41691072 3.41718544 3.41727231
3.41728801 3.41729544 3.41747440 3.41752535
3.41756565 3.41760608 3.41763619 3.41790928
3.41792570 3.41795380 3.41838539 3.41839483
3.41840767 3.41847215 3.41851171 3.41853899
3.41855875 3.41857025 3.41857651 3.41859249
3.41860165 3.41860504 3.41861474 3.41862600
3.41863137 3.41863587 3.41867946 3.41877640
3.41877777 3.41880040 3.41881747 3.41882063
3.41882561 3.41884373 3.41885650 3.41887340
3.41888927 3.41896336 3.41898252 3.41899161
3.41908281 3.41910758 3.41914315 3.41920381
3.41920749 3.41921536 3.41924592 3.41925154
3.41925984 3.41932596 3.41936199 3.41940724
3.41941773 3.41942819 3.41943170 3.41944932
3.41947723 3.41948585 3.41951690 3.41953478
3.41954807 3.41956099 3.41956553 3.41961839
3.41973147 3.41976751 3.41978674 3.41980187
3.41983699 3.41987122 3.41988965 3.41990109
3.41993116 3.41993568 3.41995906 3.41996187
3.41997394 3.41997897 3.41999600 3.42001360
3.42004207 3.42005092 3.42021802 3.42024529
3.42025559 3.42026036 3.42026886 3.42027693
3.42037517 3.42038138 3.42039339 3.42041157
3.42043133 3.42044831 3.42046792 3.42047537
3.42049272 3.42050831 3.42051579 3.42052118
3.42063373 3.42065736 3.42067815 3.42068335
3.42069829 3.42071878 3.42119178 3.42127486
3.42128035 3.42129043 3.42132463 3.42136284
3.42138137 3.42140422 3.42141952 3.42149183
3.42151359 3.42153076 3.42163543 3.42164843
3.42166082 3.42167511 3.42168472 3.42176099
3.42177556 3.42179827 3.42185051 3.42186390
3.42188192 3.42189310 3.42189917 3.42193972
3.42195885 3.42197472 3.42199868 3.42201078
3.42218699 3.42219306 3.42220956 3.42222250
3.42223433 3.42223950 3.42224769 3.42225764
3.42226324 3.42228224 3.42228689 3.42229664
3.42230396 3.42230644 3.42231655 3.42232677
3.42233267 3.42234099 3.42235092 3.42236000
3.42236483 3.42237807 3.42237985 3.42239088
3.42239730 3.42240433 3.42241221 3.42242307
3.42242671 3.42243945 3.42246008 3.42247131
3.42248074 3.42248868 3.42250422 3.42253556
3.42273193 3.42274707 3.42275163 3.42277120
3.42277610 3.42277925 3.42278325 3.42278823
3.42280190 3.42280974 3.42281877 3.42283092
3.42338228 3.42339525 3.42340057 3.42341519
3.42342687 3.42344120 3.47526561
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21471301 0.21618705 0.21630416 0.21633230
0.21642460 0.21652821 0.21983243 0.22003140
0.22033594 0.22036073 0.22041501 0.22042793
0.23350179 0.23512282 0.23513712 0.23514790
0.23563688 0.23564867 0.23675955 0.23786177
0.23788435 0.23790390 0.23812616 0.23815454
0.23831160 0.23832864 0.23836365 0.23847098
0.23847692 0.23848560 0.24451199 0.24852989
0.24855585 0.24856959 0.24958619 0.24959706
0.24960362 0.24977050 0.24980441 0.24986322
0.25013505 0.25016081 0.25016411 0.25021376
0.25025958 0.25028035 0.25028539 0.25030912
0.25032261 0.25034090 0.25034867 0.25035524
0.25036965 0.25037815 0.25039027 0.25044042
0.25045682 0.25049453 0.25270119 0.25285587
0.25286676 0.25288267 0.25292479 0.25293957
0.26009650 0.26293412 0.26299006 0.26303303
0.26508324 0.26513864 0.26554086 0.26556841
0.26559385 0.26605364 0.26606035 0.26609909
0.26610855 0.26613005 0.26615467 0.26618111
0.26619643 0.26621042 0.26646585 0.26648014
0.26648334 0.26648482 0.26650367 0.26650962
0.26654240 0.26709541 0.26710166 0.26711340
0.26721045 0.26752484 0.26756102 0.26760178
0.26761239 0.26763631 0.26771120 0.26778141
0.26780276 0.26782223 0.26787138 0.26788612
0.26790728 0.26791649 0.26792250 0.26792835
0.26797531 0.26801517 0.26801666 0.26802551
0.26804007 0.26805748 0.26807058 0.26810219
0.26816765 0.26817339 0.26817912 0.26818693
0.26820101 0.26821681 0.26823663 0.26825600
0.26826777 0.26827722 0.27348290 0.27540380
0.27542471 0.27543761 0.27661141 0.27662245
0.27666536 0.27668867 0.27690059 0.27691727
0.27693784 0.27695909 0.27697282 0.27704502
0.27707258 0.27708638 0.27709593 0.27710713
0.27712409 0.27715616 0.27719176 0.27719686
0.27720692 0.27724660 0.27866928 0.27927981
0.27929049 0.27936227 0.28002644 0.28005917
0.28010438 0.28022239 0.28024553 0.28027080
0.28028352 0.28030296 0.28031733 0.28036544
0.28039108 0.28042077 0.28047189 0.28047391
0.28053397 0.28053930 0.28056584 0.28057742
0.28059392 0.28062519 0.28293806 0.28295597
0.28298350 0.28340029 0.28383408 0.28384173
0.28409303 0.28409991 0.28415019 0.28420064
0.28422483 0.28423056 0.28424393 0.28427014
0.28428894 0.28430358 0.28431104 0.28431876
0.28433122 0.28434576 0.28435508 0.28437285
0.28437830 0.28438863 0.28440745 0.28443025
0.28443493 0.28445184 0.28451400 0.28455474
0.28456926 0.28458785 0.28460717 0.28463208
0.28465531 0.28467985 0.28780881 0.28783675
0.28786770 0.29341300 0.29427900 0.29434180
0.29435514 0.29480255 0.29482274 0.29524214
0.29528506 0.29529889 0.29540128 0.29540673
0.29542916 0.29545475 0.29546350 0.29549576
0.29553900 0.29554829 0.29557064 0.29579701
0.29580693 0.29582386 0.29583201 0.29584799
0.29587529 0.29916715 0.29928792 0.29929667
0.29932271 0.30024797 0.30027205 0.30029153
0.30032274 0.30034181 0.30050693 0.30052022
0.30052813 0.30056172 0.30056999 0.30059024
0.30077633 0.30077931 0.30079553 0.30080052
0.30083668 0.30085099 0.30086190 0.30086962
0.30087877 0.30346113 0.30371791 0.30374417
0.30376584 0.30531207 0.30531806 0.30532746
0.30566431 0.30567210 0.30567866 0.30572783
0.30574641 0.30652548 0.30667152 0.30667396
0.30668316 0.30710842 0.30711974 0.30714812
0.30723658 0.30725140 0.30735524 0.30735825
0.30736195 0.30738407 0.30739024 0.30739454
0.30743716 0.30744470 0.30744898 0.30746492
0.30747336 0.30760304 0.30762922 0.30764180
0.30767094 0.30824200 0.30824923 0.30826149
0.30878347 0.30878481 0.30902654 0.30903808
0.30904768 0.30928033 0.30929128 0.30931150
0.30947672 0.31067125 0.31070335 0.31072001
0.31108052 0.31108991 0.31111773 0.31122346
0.31123517 0.31125946 0.31131821 0.31132995
0.31134163 0.31135688 0.31138072 0.31139427
0.31146020 0.31147671 0.31150957 0.31151165
0.31154579 0.31158439 0.31159978 0.31161421
0.31165150 0.31643783 0.31647204 0.31648923
0.31677052 0.31719284 0.31720845 0.31721744
0.31734339 0.31768903 0.31770024 0.31770915
0.31771547 0.31771729 0.31773590 0.31776858
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1.46150339 1.46190588 1.46191111 1.46191853
1.46196157 1.46197715 1.46200657 1.46201543
1.47720332 1.47721442 1.47729197 1.47740454
1.47743446 1.47802174 1.47807016 1.47811806
1.47833928 1.47836051 1.47837489 1.47841934
1.47845515 1.47851663 1.47852478 1.47855245
1.47855867 1.47867187 1.47874792 1.47878076
1.47883580 1.47886524 1.47889294 1.47893021
1.48531430 1.48532986 1.48535817 1.48628484
1.48631542 1.48633922 1.48672632 1.48675184
1.48677471 1.48686522 1.48688483 1.48691069
1.48819007 1.48911847 1.48917171 1.48939179
1.48946953 1.48951538 1.49378284 1.49424726
1.49431266 1.49448883 1.49450847 1.49452932
1.49527409 1.49529688 1.49532875 1.49538643
1.49541600 1.49542736 1.49544916 1.49546762
1.49549394 1.49558329 1.49562030 1.49568232
1.49570742 1.49577511 1.49583089 1.49586818
1.49593508 1.49593990 1.49630263 1.49632915
1.49636605 1.49645571 1.49656954 1.49659826
1.49663110 1.49664967 1.50609321 1.50612008
1.50617581 1.50620849 1.50624538 1.50627336
1.50658173 1.50660949 1.50661664 1.50670021
1.50671022 1.50671455 1.50674014 1.50677556
1.50678712 1.50684271 1.50686545 1.50694522
1.50695793 1.50698351 1.50701291 1.50703038
1.50706586 1.50708629 1.51175798 1.51177091
1.51179791 1.51260742 1.51262531 1.51264869
1.51269270 1.51270631 1.51271929 1.51274356
1.51276720 1.51280666 1.51283954 1.51285695
1.51288354 1.51290272 1.52315488 1.52319055
1.52322620 1.52329832 1.52331917 1.52336138
1.52373786 1.52374513 1.52387554 1.52403880
1.52408220 1.52408389 1.58037531 1.58080177
1.58099931 1.58110070 1.58126822 1.58130891
1.58172192 1.58189103 1.58209555 1.58229507
1.58236003 1.58248655 1.58377361 1.58386391
1.58391690 1.58400115 1.58404626 1.58426522
1.58477553 1.58482086 1.58482743 1.58484759
1.58486431 1.58488430 1.58497327 1.58502828
1.58504270 1.58509194 1.58512610 1.58514871
1.58516826 1.58520286 1.58524274 1.58526407
1.58528727 1.58534179 1.58983232 1.58985808
1.58986827 1.59269948 1.59276007 1.59290436
1.59308693 1.59312467 1.59427472 1.59428029
1.59435730 1.59439705 1.59453604 1.59455620
1.59457967 1.59463629 1.59466047 1.59469558
1.59472569 1.59474019 1.59477606 1.59478762
1.59483142 1.59486820 1.59492331 1.59493967
1.59497441 1.59775140 1.59777155 1.59782135
1.59785675 1.59798587 1.59844929 1.59846285
1.59855315 1.59862437 1.59866061 1.59871068
1.59875847 1.59881528 1.59883416 1.59883851
1.59915544 1.59930770 1.59932532 1.59960036
1.59962282 1.59974157 1.59986822 1.59991252
1.59998027 1.60010358 1.60012243 1.60021173
1.60023972 1.60025948 1.60026880 1.60031514
1.60035114 1.60040895 1.60058840 1.60059019
1.60061940 1.60386125 1.60387986 1.60389981
1.60436157 1.60439665 1.60465324 1.60466946
1.60468856 1.60469346 1.60475346 1.60482482
1.60484940 1.60486011 1.60490379 1.60497640
1.60500383 1.60502022 1.60503870 1.60512163
1.60519565 1.60520707 1.60522527 1.60534116
1.60535809 1.60555860 1.60564576 1.60567816
1.60569369 1.60572658 1.60576061 1.60581703
1.60582757 1.60586443 1.60607428 1.60612914
1.60619447 1.61387648 1.61450118 1.61454979
1.61457574 1.61480165 1.61484286 1.61500818
1.61508208 1.61517380 1.61522767 1.61524543
1.61535882 1.61543527 1.61546008 1.61550025
1.61553064 1.61562730 1.61568184 1.61571143
1.61574797 1.61585507 1.61616700 1.61621533
1.61630062 1.62647226 1.62652682 1.62657462
1.62661444 1.62670073 1.62679777 1.62697719
1.62700255 1.64569842 1.64575162 1.64575870
1.64585079 1.64590598 1.64614093 1.64617774
1.64623284 1.64636897 1.64640158 1.64644311
1.64648223 1.64654799 1.64655559 1.64662659
1.64667312 1.64672625 1.64686133 1.64690182
1.64692066 1.64693619 1.64697158 1.64703187
1.64720584 1.65531652 1.65540899 1.65550365
1.65557374 1.65563567 1.65584617 1.65586417
1.65589669 1.65593474 1.65599168 1.65605269
1.65608228 1.66381954 1.66385235 1.66406493
1.66409494 1.66412188 1.66412820 1.66420290
1.66428380 1.66428634 1.66433915 1.66435363
1.66447681 1.66521500 1.66528731 1.66539724
1.66542087 1.66546398 1.66557731 1.66560524
1.66567787 1.66573579 1.66577321 1.66581819
1.66595659 1.68716713 1.68717579 1.68720434
1.68721229 1.68723404 1.68784881 1.70422980
1.70425789 1.70530295 1.70533774 1.70535438
1.70539964 1.70541527 1.70541685 1.70547638
1.70564237 1.70565134 1.70576812 1.70578409
1.70580815 1.70583249 1.70585922 1.70589721
1.70592319 1.70594518 1.70596505 1.70597493
1.70606553 1.70607676 1.70612375 1.70820351
1.70822241 1.70825661 1.70827786 1.70832570
1.70838786 1.70840644 1.70845004 1.70846512
1.70848119 1.70851891 1.70852929 1.70871825
1.70874199 1.70876244 1.70877195 1.70879760
1.70894629 1.70898515 1.70902962 1.70907174
1.70909386 1.70914893 1.70919753 1.71000310
1.71014369 1.71033789 1.71798049 1.71801381
1.71804207 1.71860064 1.71863371 1.71868470
1.71870808 1.71875687 1.71900285 1.71920029
1.71926257 1.71928951 1.71929984 1.71932946
1.71935317 1.71937994 1.71938538 1.71940822
1.71945130 1.71947775 1.71948805 1.72012116
1.72012521 1.72018478 1.73291849 1.73292913
1.73299066 1.73300998 1.73304940 1.73310115
1.73317704 1.73321898 1.73332279 1.73336737
1.73343262 1.73348337 1.73352476 1.73359809
1.73368028 1.73368925 1.74694329 1.74920857
1.74921470 1.74935501 1.74945599 1.74955882
1.74962934 1.75035146 1.75041768 1.75046229
1.75050918 1.75064531 1.75071154 1.75073680
1.75084497 1.75127592 1.75132888 1.75135106
1.75137141 1.75140825 1.75143509 1.75145831
1.75147810 1.75151497 1.75157828 1.75159851
1.75163884 1.75166003 1.75172127 1.75172864
1.75176755 1.75179269 1.75181820 1.75185827
1.75189492 1.75191863 1.75194172 1.75196378
1.75200283 1.75206151 1.75208724 1.75217574
1.75221648 1.75255920 1.75258987 1.75330662
1.75339943 1.75352994 1.76579748 1.76583288
1.76589300 1.76592884 1.76597725 1.76606842
1.76611377 1.76615613 1.76625082 1.76644728
1.76653039 1.76657362 1.76662595 1.76685392
1.76688533 1.76689198 1.76693947 1.76696555
1.76704022 1.76723064 1.76726074 1.76765167
1.76769196 1.76773929 1.77495067 1.77496051
1.77503972 1.77513564 1.77516524 1.77535166
1.77542440 1.77546722 1.77549624 1.77555646
1.77557347 1.77564440 1.77571819 1.77583215
1.77589986 1.77595850 1.77601812 1.77604889
1.77608444 1.77611408 1.77615952 1.77721953
1.77727866 1.77733623 1.78702334 1.78709355
1.78709492 1.78711708 1.78715644 1.78746246
1.78749520 1.78749933 1.78761929 1.78763708
1.78765421 1.78770101 1.78773626 1.78779016
1.78789335 1.78792644 1.78795388 1.78799731
1.78801476 1.78802989 1.78808599 1.78828223
1.78833470 1.78835322 1.79183726 1.79294550
1.79299954 1.79304103 1.79335470 1.79339227
1.79340722 1.79341934 1.79344468 1.79350527
1.79352410 1.79355837 1.80557098 1.80561280
1.80568435 1.80573680 1.80577417 1.80608111
1.80608962 1.80614709 1.80621355 1.80623325
1.80628459 1.80630601 1.80632621 1.80633678
1.80636255 1.80637210 1.80639323 1.80645181
1.80646681 1.80650409 1.80659194 1.80684893
1.80697919 1.80698938 1.80957134 1.80959218
1.80966322 1.80970072 1.80974625 1.80980329
1.80988082 1.80989888 1.80991158 1.81011860
1.81014981 1.81026408 1.82563918 1.82572071
1.82575429 1.82576245 1.82580462 1.82585900
1.82599109 1.82603992 1.82610941 1.82621403
1.82626601 1.82633465 1.92809305 1.92815556
1.92817624 1.92823461 1.92829887 1.92836820
1.92851532 1.92851704 1.92862480 1.92915735
1.92921235 1.92933696 1.95742928 1.95751784
1.95768803 1.95803771 1.95815582 1.95816464
1.95826052 1.95828357 1.95833671 1.95852300
1.95863077 1.95873960 1.95887298 1.95888306
1.95906039 1.95921985 1.95933976 1.95966656
3.14771227 3.34004826 3.35871657 3.35872514
3.35874699 3.35921680 3.35922558 3.36841828
3.37352240 3.37359403 3.37363735 3.37450932
3.37455766 3.37462969 3.37468576 3.37560215
3.37568203 3.37571080 3.37578987 3.37585154
3.37592494 3.37595630 3.37601084 3.37603207
3.37604121 3.37605323 3.37606803 3.38091920
3.38275157 3.38283484 3.38297104 3.38756593
3.38763276 3.38778058 3.38789812 3.39139182
3.39145988 3.39152537 3.39154875 3.39237741
3.39245916 3.39255566 3.39256270 3.39259460
3.39262014 3.39264250 3.39264809 3.39280001
3.39280347 3.39283420 3.39284759 3.39286578
3.39289778 3.39291514 3.39294158 3.39380522
3.39402225 3.39406043 3.39408257 3.39454023
3.39459638 3.39463219 3.39466539 3.39471590
3.39473543 3.39506116 3.39507851 3.39509710
3.39511003 3.39512654 3.39514700 3.39535713
3.39538399 3.39540980 3.39543192 3.39546692
3.39550908 3.39551248 3.39553391 3.39561750
3.39563609 3.39564369 3.39567561 3.39571427
3.39574999 3.39576452 3.39583275 3.39584302
3.39585939 3.39586752 3.39587808 3.39589701
3.39591065 3.39592036 3.39592466 3.39595649
3.39596514 3.39600474 3.39601278 3.39604919
3.39606381 3.39608771 3.39611745 3.39614473
3.39615568 3.39616865 3.39618294 3.39631218
3.39633315 3.39897874 3.39903088 3.39906835
3.39912121 3.39965669 3.39966433 3.39971090
3.39973765 3.39975131 3.39976284 3.39987481
3.39988413 3.40131646 3.40193118 3.40200772
3.40208004 3.40469677 3.40691057 3.40694510
3.40696728 3.40699215 3.40720593 3.40723880
3.40730114 3.40760370 3.40761287 3.40782124
3.40784401 3.40787368 3.40793637 3.40797221
3.40818547 3.40823662 3.40837847 3.40839933
3.40842145 3.40843081 3.40844127 3.40845691
3.40847502 3.40851761 3.40853482 3.40857297
3.40861574 3.40865393 3.40868181 3.40871630
3.40975131 3.40978277 3.40982794 3.40986637
3.40992066 3.40993177 3.40993200 3.40998360
3.41005905 3.41009309 3.41012176 3.41014587
3.41049614 3.41050312 3.41053913 3.41064614
3.41068343 3.41070839 3.41079557 3.41080023
3.41082519 3.41084795 3.41086238 3.41092275
3.41096919 3.41098064 3.41104503 3.41109252
3.41110146 3.41112641 3.41113347 3.41115147
3.41116337 3.41117072 3.41117625 3.41119154
3.41126215 3.41128709 3.41130157 3.41131107
3.41132006 3.41132481 3.41134046 3.41134893
3.41135742 3.41136728 3.41138029 3.41139385
3.41140043 3.41140749 3.41141339 3.41143028
3.41144858 3.41144921 3.41146504 3.41154966
3.41161727 3.41166131 3.41174823 3.41183660
3.41184085 3.41186982 3.41188319 3.41189549
3.41191048 3.41193102 3.41194805 3.41200346
3.41202418 3.41205645 3.41216271 3.41216971
3.41222323 3.41241688 3.41243693 3.41244913
3.41245852 3.41247161 3.41247472 3.41248394
3.41249692 3.41251771 3.41252238 3.41256434
3.41257997 3.41266907 3.41270466 3.41270983
3.41272022 3.41272434 3.41274225 3.41311114
3.41339269 3.41341733 3.41342048 3.41343444
3.41347087 3.41349900 3.41350345 3.41351705
3.41353083 3.41433787 3.41443001 3.41446617
3.41448828 3.41462696 3.41465964 3.41468547
3.41480394 3.41488151 3.41508087 3.41510329
3.41511073 3.41515220 3.41518482 3.41519781
3.41521952 3.41526089 3.41526736 3.41528752
3.41530261 3.41534092 3.41535770 3.41538024
3.41540571 3.41566205 3.41575903 3.41581929
3.41582877 3.41583503 3.41586343 3.41588470
3.41591175 3.41619615 3.41620108 3.41622930
3.41623093 3.41626841 3.41628912 3.41635914
3.41637534 3.41638694 3.41642639 3.41646827
3.41647118 3.41654487 3.41658240 3.41660531
3.41660902 3.41661790 3.41663907 3.41666782
3.41667765 3.41669220 3.41672652 3.41673324
3.41674017 3.41676855 3.41681281 3.41685903
3.41688637 3.41690024 3.41693440 3.41720599
3.41729224 3.41730973 3.41731530 3.41748827
3.41754576 3.41758836 3.41763069 3.41765892
3.41793318 3.41794876 3.41797864 3.41840255
3.41841229 3.41842780 3.41848786 3.41852814
3.41855607 3.41857741 3.41858876 3.41859439
3.41861176 3.41861969 3.41862369 3.41863279
3.41864624 3.41865225 3.41865753 3.41870327
3.41879689 3.41879858 3.41882090 3.41883516
3.41884023 3.41884438 3.41886333 3.41887245
3.41889290 3.41890865 3.41897912 3.41899912
3.41900814 3.41910271 3.41912861 3.41916578
3.41922248 3.41922653 3.41923703 3.41926459
3.41926939 3.41928271 3.41934478 3.41937825
3.41942441 3.41944034 3.41944418 3.41944975
3.41947032 3.41949865 3.41950522 3.41953268
3.41955613 3.41956783 3.41958157 3.41958676
3.41963337 3.41975098 3.41978450 3.41981006
3.41981567 3.41985394 3.41988828 3.41990965
3.41991846 3.41994827 3.41995311 3.41997661
3.41997882 3.41999128 3.41999689 3.42001364
3.42003247 3.42006408 3.42006783 3.42023592
3.42026519 3.42027263 3.42028190 3.42028699
3.42029468 3.42039090 3.42039826 3.42040951
3.42043048 3.42044896 3.42046489 3.42048478
3.42049195 3.42051428 3.42052673 3.42053717
3.42054280 3.42065223 3.42067807 3.42069981
3.42070132 3.42071190 3.42073924 3.42121392
3.42128835 3.42130270 3.42130634 3.42134543
3.42138655 3.42140253 3.42142034 3.42143831
3.42150577 3.42153875 3.42155354 3.42165428
3.42166550 3.42167668 3.42169268 3.42170701
3.42177865 3.42179407 3.42181884 3.42186838
3.42187979 3.42189942 3.42191368 3.42191468
3.42196048 3.42197973 3.42198982 3.42201642
3.42203133 3.42220258 3.42220847 3.42222321
3.42223634 3.42225153 3.42225527 3.42227123
3.42227844 3.42228135 3.42229725 3.42230178
3.42231297 3.42231964 3.42232271 3.42233282
3.42234300 3.42234982 3.42236056 3.42236870
3.42237977 3.42238282 3.42239498 3.42239955
3.42240846 3.42241509 3.42242184 3.42243101
3.42244165 3.42244642 3.42245955 3.42247632
3.42249011 3.42249893 3.42250880 3.42252416
3.42256059 3.42275049 3.42276181 3.42276678
3.42279125 3.42279246 3.42279463 3.42280299
3.42280998 3.42282606 3.42282862 3.42284079
3.42285243 3.42339481 3.42341245 3.42341880
3.42343076 3.42344470 3.42347238 3.47545518
HOMO - LUMO gap [eV] : -0.028005
HOMO - LUMO gap [eV] : 0.597650
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.061186617707335
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002274 -2018.0594100534 -2.02E+03
2 OT DIIS 0.15E+00 2.4 0.00001841 -2018.0603638055 -9.54E-04
3 OT DIIS 0.15E+00 2.5 0.00000861 -2018.0621627426 -1.80E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996306 -0.0000003694
Total charge density on r-space grids: -0.0000003692
Total charge density g-space grids: -0.0000003692
Overlap energy of the core charge distribution: 0.00000000339864
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78659852151713
Hartree energy: 2749.49559816809870
Exchange-correlation energy: -617.10936866872839
Total energy: -2018.06216274263011
outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -2018.0621627426
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.1686713275
Ideal and single determinant S**2 : 0.750000 0.754824
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.483161 2.479809 0.037030 0.003352
2 Si 2 2.003986 1.999231 -0.003216 0.004755
3 Si 2 2.003514 2.000750 -0.004263 0.002764
4 Si 2 2.004352 1.999309 -0.003662 0.005043
5 Si 2 2.002328 2.000200 -0.002528 0.002128
6 Si 2 2.002661 1.999456 -0.002117 0.003205
7 Si 2 2.003074 1.999872 -0.002946 0.003202
8 Si 2 2.001566 1.999634 -0.001200 0.001932
9 Si 2 2.001141 1.999609 -0.000750 0.001532
10 Si 2 2.001142 1.998614 0.000244 0.002529
11 Si 2 2.001017 2.000354 -0.001371 0.000663
12 Si 2 2.001647 1.998858 -0.000505 0.002788
13 Si 2 2.000387 1.999449 0.000164 0.000938
14 Si 2 2.001101 1.999282 -0.000383 0.001819
15 Si 2 2.000662 1.998461 0.000877 0.002202
16 Si 2 2.000780 1.999771 -0.000551 0.001009
17 Si 2 2.000579 1.999524 -0.000103 0.001055
18 Si 2 2.000862 1.997956 0.001182 0.002906
19 Si 2 2.000607 1.999710 -0.000317 0.000896
20 Si 2 2.001281 1.998708 0.000011 0.002574
21 Si 2 2.000762 1.999311 -0.000074 0.001451
22 Si 2 2.001626 1.999181 -0.000808 0.002445
23 Si 2 2.001067 1.998896 0.000038 0.002171
24 Si 2 2.000378 1.999288 0.000334 0.001090
25 Si 2 2.002098 1.998869 -0.000967 0.003229
26 Si 2 1.991385 1.983984 0.024630 0.007401
27 Si 2 1.999358 1.998387 0.002255 0.000971
28 Si 2 2.000687 1.997054 0.002258 0.003633
29 Si 2 2.003235 1.999901 -0.003136 0.003334
30 Si 2 2.004436 1.998898 -0.003334 0.005538
31 Si 2 2.003089 1.999661 -0.002750 0.003428
32 Si 2 2.000194 1.997902 0.001904 0.002293
33 Si 2 2.001296 1.999459 -0.000755 0.001837
34 Si 2 2.002180 1.998382 -0.000562 0.003799
35 Si 2 2.001611 1.999489 -0.001099 0.002122
36 Si 2 2.002144 1.998520 -0.000663 0.003624
37 Si 2 2.000328 1.999587 0.000085 0.000741
38 Si 2 2.000489 1.998149 0.001362 0.002341
39 Si 2 2.001083 1.999048 -0.000130 0.002035
40 Si 2 2.001155 1.999559 -0.000714 0.001597
41 Si 2 2.000801 1.998957 0.000242 0.001844
42 Si 2 2.001218 1.998611 0.000171 0.002607
43 Si 2 2.000497 1.999780 -0.000278 0.000717
44 Si 2 2.001299 1.998785 -0.000084 0.002514
45 Si 2 2.000160 1.999136 0.000704 0.001024
46 Si 2 2.000877 1.999426 -0.000303 0.001451
47 Si 2 2.000868 1.999174 -0.000042 0.001694
48 Si 2 2.000780 2.000067 -0.000847 0.000713
49 Si 2 2.000529 1.999874 -0.000402 0.000655
50 Si 2 2.000892 1.997852 0.001256 0.003039
51 Si 2 2.000422 1.999262 0.000316 0.001160
52 Si 2 2.001547 1.998836 -0.000383 0.002711
53 Si 2 2.000314 1.999152 0.000534 0.001162
54 Si 2 2.001451 1.999628 -0.001079 0.001823
55 Si 2 2.000733 1.999084 0.000183 0.001649
56 Si 2 2.000777 1.999949 -0.000726 0.000829
57 Si 2 2.001115 1.998694 0.000191 0.002421
58 Si 2 2.001485 1.997753 0.000761 0.003732
59 Si 2 1.999983 1.998799 0.001218 0.001184
60 Si 2 2.001551 1.999077 -0.000628 0.002474
61 Si 2 2.000999 1.999155 -0.000155 0.001844
62 Si 2 2.002793 1.999864 -0.002657 0.002930
63 Si 2 2.001667 1.998781 -0.000448 0.002886
64 Si 2 2.001270 1.999601 -0.000872 0.001669
65 Si 2 2.000565 1.999097 0.000338 0.001467
66 Si 2 2.001314 1.998274 0.000411 0.003040
67 Si 2 2.001160 1.998935 -0.000095 0.002225
68 Si 2 2.002473 1.998094 -0.000567 0.004379
69 Si 2 2.000484 1.999851 -0.000334 0.000633
70 Si 2 2.000773 1.999054 0.000174 0.001719
71 Si 2 2.001383 1.999133 -0.000516 0.002249
72 Si 2 2.000807 1.999019 0.000174 0.001787
73 Si 2 2.000529 1.999596 -0.000125 0.000933
74 Si 2 2.001108 1.998463 0.000429 0.002645
75 Si 2 2.000206 1.999651 0.000143 0.000555
76 Si 2 2.001259 1.998252 0.000489 0.003008
77 Si 2 2.000164 1.999707 0.000129 0.000457
78 Si 2 2.000758 1.999562 -0.000320 0.001195
79 Si 2 2.001141 1.999622 -0.000763 0.001519
80 Si 2 2.000757 1.999980 -0.000737 0.000778
81 Si 2 2.000408 1.999501 0.000091 0.000907
82 Si 2 2.000961 1.998248 0.000792 0.002713
83 Si 2 2.000192 1.999240 0.000568 0.000952
84 Si 2 2.001512 1.998860 -0.000371 0.002652
85 Si 2 2.000657 1.999375 -0.000032 0.001282
86 Si 2 2.001146 1.999484 -0.000630 0.001662
87 Si 2 2.000805 1.999177 0.000017 0.001628
88 Si 2 2.000915 2.000043 -0.000958 0.000872
89 Si 2 2.001112 1.999075 -0.000188 0.002037
90 Si 2 2.001475 1.997794 0.000731 0.003681
91 Si 2 2.000288 1.998928 0.000784 0.001359
92 Si 2 2.002063 1.999218 -0.001281 0.002844
93 Si 2 2.001188 1.999418 -0.000606 0.001769
94 Si 2 2.001585 1.998752 -0.000338 0.002833
95 Si 2 2.001619 1.998561 -0.000180 0.003058
96 Si 2 2.002054 1.999564 -0.001618 0.002491
97 Si 2 2.000955 1.998853 0.000192 0.002102
98 Si 2 2.001003 1.996347 0.002650 0.004656
99 Si 2 2.001390 1.996906 0.001703 0.004484
100 Si 2 1.998215 1.981770 0.020016 0.016445
101 Si 2 2.002271 2.000596 -0.002867 0.001675
102 Si 2 2.001923 2.000068 -0.001991 0.001855
103 Si 2 2.004009 1.999424 -0.003433 0.004585
104 Si 2 1.999983 1.997389 0.002628 0.002594
105 Si 2 2.000220 1.998651 0.001129 0.001568
106 Si 2 2.001100 1.998626 0.000274 0.002474
107 Si 2 2.000120 1.999423 0.000458 0.000697
108 Si 2 2.001179 1.998432 0.000389 0.002747
109 Si 2 2.000642 1.999845 -0.000487 0.000796
110 Si 2 2.000804 1.999681 -0.000485 0.001123
111 Si 2 2.002443 2.000352 -0.002795 0.002091
112 Si 2 2.000591 1.999699 -0.000290 0.000892
113 Si 2 2.000296 1.999534 0.000170 0.000762
114 Si 2 2.001625 1.998231 0.000144 0.003394
115 Si 2 2.000473 1.999548 -0.000021 0.000925
116 Si 2 2.001209 1.998704 0.000087 0.002504
117 Si 2 2.000991 1.999640 -0.000632 0.001351
118 Si 2 2.001002 1.999201 -0.000203 0.001801
119 Si 2 2.001076 1.998979 -0.000056 0.002097
120 Si 2 2.001048 2.000059 -0.001107 0.000989
121 Si 2 2.001233 1.997867 0.000900 0.003366
122 Si 2 2.003814 1.998281 -0.002096 0.005533
123 Si 2 2.001024 1.999712 -0.000736 0.001312
124 Si 2 2.003328 1.999921 -0.003248 0.003407
125 Si 2 2.003759 1.999888 -0.003647 0.003871
126 Si 2 2.001571 1.997842 0.000587 0.003729
127 Si 2 2.001579 1.997790 0.000631 0.003790
128 Si 2 2.003355 2.000481 -0.003836 0.002874
129 Si 2 2.002660 1.998232 -0.000892 0.004428
130 Si 2 2.000885 1.999373 -0.000257 0.001512
131 Si 2 2.001619 1.998951 -0.000570 0.002667
132 Si 2 2.001494 1.999565 -0.001059 0.001930
133 Si 2 2.000782 1.997853 0.001365 0.002929
134 Si 2 2.000991 1.999735 -0.000726 0.001256
135 Si 2 2.000877 1.999017 0.000106 0.001860
136 Si 2 2.001505 1.998864 -0.000369 0.002642
137 Si 2 2.002257 1.997596 0.000147 0.004660
138 Si 2 2.000089 1.999406 0.000505 0.000683
139 Si 2 2.000819 1.999435 -0.000254 0.001384
140 Si 2 2.000312 1.999586 0.000102 0.000726
141 Si 2 2.001274 1.998394 0.000332 0.002880
142 Si 2 2.000794 1.999567 -0.000361 0.001226
143 Si 2 2.000694 1.999231 0.000075 0.001462
144 Si 2 2.001038 1.999338 -0.000376 0.001699
145 Si 2 2.001680 1.998345 -0.000025 0.003336
146 Si 2 1.999672 1.998463 0.001865 0.001209
147 Si 2 2.000819 1.999215 -0.000034 0.001604
148 Si 2 2.000427 1.999540 0.000033 0.000887
149 Si 2 2.002068 1.998648 -0.000716 0.003420
150 Si 2 2.001173 1.999483 -0.000656 0.001690
151 Si 2 2.000785 1.999445 -0.000230 0.001340
152 Si 2 2.000990 1.999246 -0.000236 0.001743
153 Si 2 2.002213 1.997341 0.000446 0.004872
154 Si 2 2.000358 1.998074 0.001568 0.002284
155 Si 2 2.000903 1.999331 -0.000234 0.001572
156 Si 2 2.000113 1.999286 0.000601 0.000827
157 Si 2 2.003592 1.999345 -0.002937 0.004248
158 Si 2 2.001796 1.999328 -0.001124 0.002468
159 Si 2 2.001580 1.998952 -0.000532 0.002628
160 Si 2 2.001508 1.998801 -0.000309 0.002707
161 Si 2 2.001517 1.998213 0.000270 0.003304
162 Si 2 2.000530 1.999148 0.000322 0.001381
163 Si 2 2.001650 1.998769 -0.000420 0.002881
164 Si 2 2.001270 1.999355 -0.000625 0.001916
165 Si 2 2.001162 1.998443 0.000396 0.002719
166 Si 2 2.000597 1.999860 -0.000457 0.000737
167 Si 2 2.000554 1.998803 0.000643 0.001750
168 Si 2 2.001501 1.999118 -0.000619 0.002384
169 Si 2 2.001609 1.998616 -0.000225 0.002992
170 Si 2 2.000062 1.999348 0.000590 0.000715
171 Si 2 2.000775 1.999190 0.000035 0.001585
172 Si 2 2.000258 1.999619 0.000123 0.000639
173 Si 2 2.001146 1.998759 0.000094 0.002387
174 Si 2 2.000683 2.000081 -0.000764 0.000602
175 Si 2 2.000591 1.999438 -0.000029 0.001153
176 Si 2 2.001072 1.999641 -0.000713 0.001430
177 Si 2 2.001609 1.998641 -0.000250 0.002969
178 Si 2 1.999986 1.998887 0.001127 0.001098
179 Si 2 2.000733 1.998986 0.000282 0.001747
180 Si 2 2.000467 1.999734 -0.000200 0.000733
181 Si 2 2.001742 1.998674 -0.000416 0.003068
182 Si 2 2.001150 1.999981 -0.001130 0.001169
183 Si 2 2.000531 1.999593 -0.000124 0.000938
184 Si 2 2.001030 1.999460 -0.000489 0.001570
185 Si 2 2.002262 1.998310 -0.000572 0.003951
186 Si 2 2.000219 1.998251 0.001529 0.001968
187 Si 2 2.000726 1.999049 0.000225 0.001678
188 Si 2 2.000552 1.999884 -0.000436 0.000668
189 Si 2 2.002279 1.998413 -0.000692 0.003866
190 Si 2 2.001640 1.999705 -0.001345 0.001935
191 Si 2 2.001307 1.998810 -0.000117 0.002497
192 Si 2 2.001620 1.998889 -0.000509 0.002731
193 Si 2 2.001818 1.998432 -0.000250 0.003386
194 Si 2 2.000346 1.999026 0.000627 0.001320
195 Si 2 2.001930 1.998351 -0.000281 0.003579
196 Si 2 2.001627 1.998601 -0.000228 0.003026
197 Si 2 2.001525 1.998687 -0.000212 0.002838
198 Si 2 2.000695 1.999742 -0.000438 0.000953
199 Si 2 2.001094 1.998785 0.000120 0.002309
200 Si 2 2.001439 1.999105 -0.000544 0.002334
201 Si 2 2.001579 1.998775 -0.000354 0.002803
202 Si 2 1.999892 1.999384 0.000724 0.000507
203 Si 2 2.000596 1.999249 0.000155 0.001348
204 Si 2 2.000308 1.999584 0.000109 0.000724
205 Si 2 2.001283 1.999051 -0.000334 0.002233
206 Si 2 2.000551 1.999970 -0.000521 0.000581
207 Si 2 2.000736 1.999776 -0.000512 0.000960
208 Si 2 2.001048 1.999574 -0.000622 0.001474
209 Si 2 2.001367 1.998681 -0.000048 0.002685
210 Si 2 1.999742 1.998931 0.001327 0.000811
211 Si 2 2.000512 1.998982 0.000506 0.001530
212 Si 2 2.000469 1.999714 -0.000183 0.000755
213 Si 2 2.001679 1.998972 -0.000651 0.002706
214 Si 2 2.001011 1.999847 -0.000858 0.001164
215 Si 2 2.000621 1.999824 -0.000445 0.000797
216 Si 2 2.001147 1.999424 -0.000571 0.001723
217 Si 2 2.002325 1.998109 -0.000434 0.004216
218 Si 2 2.000538 1.998411 0.001051 0.002126
219 Si 2 2.000600 1.998861 0.000539 0.001739
220 Si 2 2.000726 1.999896 -0.000622 0.000830
221 Si 2 2.002296 1.998109 -0.000404 0.004187
222 Si 2 2.001544 1.999417 -0.000961 0.002127
223 Si 2 2.001355 1.999113 -0.000468 0.002242
224 Si 2 2.001742 1.998888 -0.000630 0.002854
225 Si 2 2.002540 1.996843 0.000617 0.005696
226 Si 2 2.000145 1.998635 0.001220 0.001510
227 Si 2 2.001771 1.998747 -0.000518 0.003024
228 Si 2 2.001194 1.998928 -0.000122 0.002266
229 Si 2 2.002637 1.999487 -0.002124 0.003151
230 Si 2 2.000837 1.999809 -0.000646 0.001028
231 Si 2 2.001193 1.999298 -0.000492 0.001895
232 Si 2 2.001164 1.998787 0.000049 0.002377
233 Si 2 2.001564 1.998562 -0.000126 0.003003
234 Si 2 2.000027 1.999344 0.000629 0.000683
235 Si 2 2.000684 1.999317 -0.000001 0.001366
236 Si 2 1.999924 1.999248 0.000828 0.000676
237 Si 2 2.001588 1.999047 -0.000635 0.002541
238 Si 2 2.000522 1.999736 -0.000258 0.000786
239 Si 2 2.001143 1.999868 -0.001011 0.001276
240 Si 2 2.000903 1.999063 0.000034 0.001840
241 Si 2 2.001363 1.998591 0.000046 0.002772
242 Si 2 2.000003 1.998814 0.001183 0.001188
243 Si 2 2.000719 1.999116 0.000165 0.001602
244 Si 2 2.000375 1.999584 0.000041 0.000791
245 Si 2 2.001877 1.998648 -0.000526 0.003229
246 Si 2 2.000814 1.999531 -0.000344 0.001283
247 Si 2 2.000970 1.999732 -0.000702 0.001237
248 Si 2 2.000998 1.999228 -0.000226 0.001770
249 Si 2 2.002080 1.997746 0.000174 0.004334
250 Si 2 2.001239 1.998259 0.000502 0.002980
251 Si 2 2.001030 1.999083 -0.000114 0.001947
252 Si 2 2.000725 2.000005 -0.000729 0.000720
253 Si 2 2.002141 1.997462 0.000398 0.004679
254 Si 2 2.001412 1.999075 -0.000487 0.002338
255 Si 2 2.001521 1.998968 -0.000489 0.002552
256 Si 2 2.001395 1.998724 -0.000119 0.002672
257 Si 2 2.000743 1.999320 -0.000063 0.001424
258 Si 2 2.001010 1.999516 -0.000526 0.001494
259 Si 2 2.001271 1.998895 -0.000166 0.002376
260 Si 2 2.001616 1.999217 -0.000832 0.002399
261 Si 2 2.000092 1.999222 0.000686 0.000870
262 Si 2 2.000916 1.999373 -0.000288 0.001543
263 Si 2 2.000738 1.998629 0.000634 0.002109
264 Si 2 2.000546 1.998853 0.000602 0.001693
265 Si 2 2.000551 1.999369 0.000080 0.001181
266 Si 2 2.000524 1.999834 -0.000358 0.000690
267 Si 2 1.999789 1.999290 0.000921 0.000499
268 Si 2 2.000678 1.999685 -0.000363 0.000994
269 Si 2 2.000153 1.999596 0.000252 0.000557
270 Si 2 2.000318 1.999533 0.000149 0.000784
271 Si 2 2.000709 1.999288 0.000003 0.001421
272 Si 2 2.000386 1.999738 -0.000124 0.000647
273 Si 2 2.000390 1.999119 0.000491 0.001271
274 Si 2 2.000488 1.999569 -0.000057 0.000920
275 Si 2 2.000479 1.999713 -0.000193 0.000766
276 Si 2 2.000657 1.999647 -0.000304 0.001011
277 Si 2 2.000576 1.999516 -0.000092 0.001059
278 Si 2 2.000785 1.999308 -0.000093 0.001477
279 Si 2 2.000361 1.999353 0.000285 0.001008
280 Si 2 2.000353 1.999429 0.000218 0.000923
281 Si 2 2.001119 1.998777 0.000105 0.002342
282 Si 2 2.000941 1.999134 -0.000076 0.001807
283 Si 2 2.000910 2.000238 -0.001147 0.000672
284 Si 2 2.000758 1.999585 -0.000343 0.001173
285 Si 2 2.000939 1.998968 0.000093 0.001970
286 Si 2 2.001497 1.999077 -0.000574 0.002421
287 Si 2 2.000993 1.998456 0.000551 0.002537
288 Si 2 2.001490 1.998976 -0.000465 0.002514
289 Si 2 2.000708 1.999438 -0.000146 0.001270
290 Si 2 2.000938 1.999250 -0.000188 0.001688
291 Si 2 2.001316 1.998518 0.000166 0.002798
292 Si 2 2.001916 1.999185 -0.001101 0.002731
293 Si 2 1.999934 1.999241 0.000825 0.000693
294 Si 2 2.000721 1.999801 -0.000522 0.000920
295 Si 2 2.000755 1.998187 0.001057 0.002568
296 Si 2 2.000769 1.999481 -0.000250 0.001289
297 Si 2 2.000339 1.999640 0.000021 0.000700
298 Si 2 2.000547 1.999646 -0.000193 0.000901
299 Si 2 2.000125 1.999354 0.000521 0.000772
300 Si 2 2.000676 1.999911 -0.000587 0.000766
301 Si 2 2.000008 1.999682 0.000309 0.000326
302 Si 2 2.000537 1.999971 -0.000508 0.000567
303 Si 2 2.000375 1.999351 0.000274 0.001024
304 Si 2 2.000360 1.999845 -0.000206 0.000515
305 Si 2 2.000130 1.999251 0.000619 0.000879
306 Si 2 2.000453 1.999536 0.000011 0.000917
307 Si 2 2.000363 1.999551 0.000085 0.000812
308 Si 2 2.000753 1.999834 -0.000586 0.000919
309 Si 2 2.000394 1.999623 -0.000017 0.000771
310 Si 2 2.000766 1.999782 -0.000548 0.000984
311 Si 2 2.000239 1.999415 0.000346 0.000825
312 Si 2 2.000293 1.999339 0.000368 0.000954
313 Si 2 2.001071 1.998895 0.000034 0.002176
314 Si 2 2.001167 1.999039 -0.000207 0.002128
315 Si 2 2.000506 1.999737 -0.000243 0.000769
316 Si 2 2.000735 1.999915 -0.000650 0.000820
317 Si 2 2.000830 1.998952 0.000218 0.001877
318 Si 2 2.001350 1.999113 -0.000463 0.002237
319 Si 2 2.000962 1.998650 0.000388 0.002312
320 Si 2 2.000993 1.998799 0.000208 0.002194
321 Si 2 2.000803 1.999156 0.000040 0.001647
322 Si 2 2.000791 1.999207 0.000003 0.001584
323 Si 2 2.001006 1.999140 -0.000146 0.001867
324 Si 2 2.001537 1.999528 -0.001065 0.002009
325 Si 2 1.999993 1.999111 0.000896 0.000882
326 Si 2 2.000469 1.999661 -0.000130 0.000808
327 Si 2 2.000413 1.999069 0.000518 0.001343
328 Si 2 2.000858 1.999581 -0.000439 0.001278
329 Si 2 2.000188 1.999628 0.000183 0.000560
330 Si 2 2.000297 1.999600 0.000103 0.000697
331 Si 2 1.999950 1.999461 0.000590 0.000489
332 Si 2 2.000650 1.999987 -0.000638 0.000663
333 Si 2 2.000027 1.999802 0.000171 0.000225
334 Si 2 2.000413 1.999792 -0.000205 0.000621
335 Si 2 2.000452 1.999594 -0.000047 0.000858
336 Si 2 2.000412 1.999845 -0.000257 0.000567
337 Si 2 2.000068 1.999346 0.000586 0.000722
338 Si 2 2.000267 1.999442 0.000292 0.000825
339 Si 2 2.000132 1.999517 0.000351 0.000615
340 Si 2 2.000758 1.999793 -0.000551 0.000965
341 Si 2 2.000442 1.999771 -0.000212 0.000671
342 Si 2 2.000800 1.999637 -0.000437 0.001164
343 Si 2 2.000422 1.999593 -0.000015 0.000829
344 Si 2 2.000362 1.999383 0.000254 0.000979
345 Si 2 2.001029 1.998875 0.000096 0.002154
346 Si 2 2.000970 1.998928 0.000102 0.002043
347 Si 2 2.000172 1.999561 0.000267 0.000611
348 Si 2 2.000747 1.999746 -0.000493 0.001001
349 Si 2 2.000929 1.998965 0.000106 0.001965
350 Si 2 2.001365 1.999235 -0.000601 0.002130
351 Si 2 2.001246 1.998955 -0.000202 0.002291
352 Si 2 2.000622 1.998669 0.000709 0.001953
353 Si 2 2.000433 1.999296 0.000271 0.001138
354 Si 2 2.000995 1.999405 -0.000400 0.001590
355 Si 2 2.001522 1.999455 -0.000977 0.002067
356 Si 2 2.001300 1.999110 -0.000411 0.002190
357 Si 2 2.000243 1.999122 0.000635 0.001121
358 Si 2 2.000254 1.999396 0.000350 0.000859
359 Si 2 2.000899 1.999178 -0.000077 0.001720
360 Si 2 2.001092 1.999618 -0.000710 0.001475
361 Si 2 2.000191 1.999493 0.000316 0.000699
362 Si 2 2.000494 1.999771 -0.000265 0.000722
363 Si 2 2.000216 1.999506 0.000277 0.000710
364 Si 2 2.000522 1.999806 -0.000328 0.000716
365 Si 2 2.000251 1.999758 -0.000009 0.000494
366 Si 2 2.000216 1.999490 0.000293 0.000726
367 Si 2 2.000602 1.999404 -0.000005 0.001198
368 Si 2 2.000302 1.999746 -0.000048 0.000556
369 Si 2 2.000045 1.999296 0.000659 0.000749
370 Si 2 2.000478 1.999492 0.000030 0.000986
371 Si 2 2.000339 1.999603 0.000058 0.000736
372 Si 2 2.000522 1.999402 0.000076 0.001120
373 Si 2 2.000700 1.999659 -0.000359 0.001041
374 Si 2 2.000625 1.999391 -0.000016 0.001235
375 Si 2 2.000630 1.999549 -0.000179 0.001080
376 Si 2 2.000001 1.999171 0.000828 0.000830
377 Si 2 2.000877 1.998818 0.000305 0.002059
378 Si 2 2.001053 1.999075 -0.000128 0.001977
379 Si 2 2.000081 1.999320 0.000599 0.000760
380 Si 2 2.000577 1.999469 -0.000046 0.001108
381 Si 2 2.000984 1.998954 0.000062 0.002030
382 Si 2 2.001250 1.999322 -0.000572 0.001928
383 Si 2 2.001405 1.999030 -0.000435 0.002375
384 Si 2 2.000777 1.998760 0.000464 0.002017
385 Si 2 2.002037 1.999181 -0.001218 0.002856
386 Si 2 1.999816 1.997960 0.002223 0.001856
387 Si 2 1.996590 1.983577 0.019832 0.013013
388 Si 2 2.001509 1.996484 0.002007 0.005024
389 Si 2 2.002031 2.000388 -0.002419 0.001643
390 Si 2 2.001943 1.999439 -0.001381 0.002504
391 Si 2 2.003172 1.999326 -0.002497 0.003846
392 Si 2 2.001464 1.997104 0.001432 0.004361
393 Si 2 2.000969 1.998895 0.000136 0.002074
394 Si 2 2.000541 1.999783 -0.000324 0.000758
395 Si 2 2.001201 1.999046 -0.000247 0.002155
396 Si 2 2.000039 1.999090 0.000872 0.000949
397 Si 2 2.000854 1.999725 -0.000578 0.001129
398 Si 2 2.000721 1.999320 -0.000041 0.001401
399 Si 2 2.001808 2.000377 -0.002186 0.001431
400 Si 2 2.001350 1.999502 -0.000852 0.001848
401 Si 2 2.000859 1.999396 -0.000256 0.001463
402 Si 2 2.000876 1.999805 -0.000681 0.001071
403 Si 2 2.001286 1.999376 -0.000663 0.001910
404 Si 2 2.000522 1.999184 0.000295 0.001338
405 Si 2 2.000916 1.999393 -0.000309 0.001523
406 Si 2 2.001010 1.999358 -0.000367 0.001652
407 Si 2 2.000425 1.999072 0.000503 0.001353
408 Si 2 2.001697 1.999376 -0.001073 0.002321
409 Si 2 2.001962 1.998097 -0.000059 0.003864
410 Si 2 2.003314 2.000037 -0.003351 0.003277
411 Si 2 2.003421 2.000688 -0.004109 0.002733
412 Si 2 2.000967 1.999338 -0.000304 0.001629
413 Si 2 2.001219 1.998332 0.000449 0.002887
414 Si 2 2.003543 1.999165 -0.002708 0.004378
415 Si 2 2.000913 1.997863 0.001224 0.003050
416 Si 2 2.003962 1.999639 -0.003601 0.004324
417 Si 2 2.001836 1.998337 -0.000173 0.003500
418 Si 2 2.000477 1.998673 0.000851 0.001804
419 Si 2 2.002347 1.998544 -0.000891 0.003803
420 Si 2 2.001491 1.999172 -0.000663 0.002320
421 Si 2 2.000683 1.999629 -0.000312 0.001054
422 Si 2 2.001389 1.999850 -0.001239 0.001539
423 Si 2 2.000766 1.998889 0.000345 0.001878
424 Si 2 2.001766 1.999344 -0.001110 0.002422
425 Si 2 2.001006 1.999804 -0.000809 0.001202
426 Si 2 2.000394 1.999524 0.000082 0.000870
427 Si 2 2.001052 1.998836 0.000112 0.002216
428 Si 2 2.000500 1.999718 -0.000218 0.000781
429 Si 2 2.000543 1.999802 -0.000345 0.000741
430 Si 2 2.000510 1.999732 -0.000242 0.000778
431 Si 2 2.000551 1.999464 -0.000015 0.001086
432 Si 2 2.001614 1.999576 -0.001191 0.002038
433 Si 2 2.000701 1.999664 -0.000366 0.001037
434 Si 2 2.000569 1.999439 -0.000009 0.001130
435 Si 2 2.001268 1.999304 -0.000572 0.001964
436 Si 2 2.000642 1.999518 -0.000160 0.001125
437 Si 2 2.000825 1.999586 -0.000411 0.001239
438 Si 2 2.000707 1.999439 -0.000146 0.001268
439 Si 2 2.000195 1.999028 0.000776 0.001167
440 Si 2 2.001395 1.999303 -0.000698 0.002092
441 Si 2 2.001568 1.998958 -0.000526 0.002610
442 Si 2 2.001849 1.999049 -0.000897 0.002800
443 Si 2 2.001775 1.999606 -0.001380 0.002169
444 Si 2 2.000669 1.999408 -0.000077 0.001261
445 Si 2 2.001323 1.998945 -0.000268 0.002378
446 Si 2 2.001070 1.997810 0.001119 0.003260
447 Si 2 2.001006 1.998419 0.000575 0.002588
448 Si 2 2.001841 1.998828 -0.000669 0.003014
449 Si 2 2.001048 1.999442 -0.000490 0.001606
450 Si 2 2.000733 1.999004 0.000263 0.001730
451 Si 2 2.001802 1.998787 -0.000590 0.003015
452 Si 2 2.001766 1.999482 -0.001248 0.002284
453 Si 2 2.000515 1.999468 0.000016 0.001047
454 Si 2 2.000307 1.998932 0.000761 0.001375
455 Si 2 2.000850 1.999256 -0.000105 0.001594
456 Si 2 2.002353 1.999394 -0.001747 0.002959
457 Si 2 2.000808 1.999717 -0.000525 0.001091
458 Si 2 2.000235 1.999366 0.000399 0.000870
459 Si 2 2.001020 1.999278 -0.000297 0.001742
460 Si 2 2.000647 1.999772 -0.000419 0.000875
461 Si 2 2.000642 1.999912 -0.000555 0.000730
462 Si 2 2.000322 1.999442 0.000237 0.000880
463 Si 2 2.000491 1.999191 0.000317 0.001300
464 Si 2 2.001483 1.999628 -0.001111 0.001855
465 Si 2 2.000653 1.999615 -0.000268 0.001038
466 Si 2 2.000227 1.999239 0.000533 0.000988
467 Si 2 2.001298 1.999057 -0.000355 0.002240
468 Si 2 2.000623 1.999391 -0.000014 0.001232
469 Si 2 2.001081 1.999825 -0.000906 0.001256
470 Si 2 2.000738 1.999391 -0.000128 0.001347
471 Si 2 2.000352 1.999099 0.000549 0.001253
472 Si 2 2.001382 1.998793 -0.000174 0.002589
473 Si 2 2.001541 1.999158 -0.000699 0.002383
474 Si 2 2.000777 1.998999 0.000224 0.001778
475 Si 2 2.001110 1.999276 -0.000386 0.001835
476 Si 2 2.000105 1.998972 0.000924 0.001133
477 Si 2 2.001545 1.999493 -0.001038 0.002052
478 Si 2 2.001100 1.998769 0.000131 0.002331
479 Si 2 2.001362 1.998910 -0.000272 0.002452
480 Si 2 2.001818 1.998663 -0.000480 0.003155
481 Si 2 2.000613 1.998696 0.000690 0.001917
482 Si 2 2.001487 1.999530 -0.001017 0.001957
483 Si 2 2.004436 1.999806 -0.004243 0.004630
484 Si 2 2.003336 2.000031 -0.003368 0.003305
485 Si 2 2.000234 1.998753 0.001013 0.001480
486 Si 2 1.999898 1.998234 0.001868 0.001664
487 Si 2 2.002575 2.000047 -0.002622 0.002528
488 Si 2 2.004096 2.000103 -0.004198 0.003993
489 Si 2 2.000666 1.999268 0.000066 0.001398
490 Si 2 2.000587 1.999582 -0.000169 0.001005
491 Si 2 2.001691 1.999374 -0.001065 0.002317
492 Si 2 2.000738 1.999788 -0.000526 0.000950
493 Si 2 2.000803 1.999636 -0.000439 0.001167
494 Si 2 2.000178 1.999270 0.000552 0.000908
495 Si 2 2.000232 1.998591 0.001177 0.001641
496 Si 2 2.001245 1.999323 -0.000568 0.001922
497 Si 2 2.000607 1.999479 -0.000085 0.001128
498 Si 2 2.000040 1.999025 0.000935 0.001015
499 Si 2 2.001308 1.999287 -0.000594 0.002021
500 Si 2 2.000310 1.999155 0.000535 0.001155
501 Si 2 2.001353 1.999874 -0.001227 0.001479
502 Si 2 2.000804 1.999518 -0.000322 0.001287
503 Si 2 2.000607 1.998989 0.000404 0.001618
504 Si 2 2.001172 1.998981 -0.000154 0.002191
505 Si 2 2.001435 1.998978 -0.000414 0.002457
506 Si 2 1.999958 1.997503 0.002539 0.002454
507 Si 2 2.000808 1.997571 0.001621 0.003236
508 Si 2 1.999074 1.997251 0.003675 0.001823
509 Si 2 2.002910 2.000265 -0.003175 0.002645
510 Si 2 2.002262 1.999882 -0.002143 0.002380
511 Si 2 2.002620 1.999711 -0.002331 0.002910
512 Si 2 1.994841 1.983811 0.021347 0.011030
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.544 2.536 0.008 -0.080
2 Si 2 4.000 2.003 1.999 0.004 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.002
4 Si 2 4.000 2.003 1.999 0.004 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.001
9 Si 2 4.000 2.001 1.999 0.002 -0.001
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 2.000 0.001 -0.000
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.001 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 0.000
16 Si 2 4.000 2.001 1.999 0.001 -0.000
17 Si 2 4.000 2.001 1.999 0.001 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.001 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.001 1.999 0.002 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.000 1.999 0.002 0.001
25 Si 2 4.000 2.002 1.999 0.003 -0.001
26 Si 2 4.000 1.974 1.967 0.007 0.059
27 Si 2 4.000 2.001 1.999 0.002 0.001
28 Si 2 4.000 2.001 1.998 0.003 0.001
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.002
31 Si 2 4.000 2.002 1.999 0.003 -0.001
32 Si 2 4.000 2.001 1.998 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.002 1.999 0.002 -0.001
36 Si 2 4.000 2.002 1.999 0.003 -0.000
37 Si 2 4.000 2.000 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.000
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.001 1.999 0.002 -0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.001
43 Si 2 4.000 2.001 2.000 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.002 -0.000
45 Si 2 4.000 2.001 1.999 0.002 0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 2.000 0.001 -0.000
49 Si 2 4.000 2.000 2.000 0.001 0.000
50 Si 2 4.000 2.002 1.999 0.003 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 -0.000
53 Si 2 4.000 2.001 1.999 0.002 0.000
54 Si 2 4.000 2.001 1.999 0.002 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.001 0.000
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.000
59 Si 2 4.000 2.001 1.999 0.002 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.002 1.999 0.003 -0.002
63 Si 2 4.000 2.002 1.999 0.003 -0.000
64 Si 2 4.000 2.001 1.999 0.002 -0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 1.999 0.002 -0.000
67 Si 2 4.000 2.002 1.999 0.002 -0.001
68 Si 2 4.000 2.002 1.998 0.004 -0.000
69 Si 2 4.000 2.001 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.001 1.999 0.001 -0.000
74 Si 2 4.000 2.001 1.999 0.002 -0.000
75 Si 2 4.000 2.000 2.000 0.001 0.000
76 Si 2 4.000 2.001 1.999 0.003 0.000
77 Si 2 4.000 2.000 1.999 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.001 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.001 1.999 0.001 -0.000
81 Si 2 4.000 2.000 1.999 0.001 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.000
83 Si 2 4.000 2.001 1.999 0.001 -0.000
84 Si 2 4.000 2.001 1.999 0.002 -0.000
85 Si 2 4.000 2.001 1.999 0.002 -0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.001 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 1.999 0.003 -0.000
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.002 1.999 0.003 -0.001
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.000
96 Si 2 4.000 2.002 1.999 0.003 -0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.001
98 Si 2 4.000 2.002 1.998 0.004 0.000
99 Si 2 4.000 2.002 1.998 0.005 0.000
100 Si 2 4.000 1.977 1.965 0.012 0.058
101 Si 2 4.000 2.002 1.999 0.003 -0.001
102 Si 2 4.000 2.002 1.999 0.002 -0.001
103 Si 2 4.000 2.004 1.998 0.005 -0.002
104 Si 2 4.000 2.001 1.998 0.003 0.001
105 Si 2 4.000 2.001 1.999 0.002 0.000
106 Si 2 4.000 2.001 1.999 0.002 -0.001
107 Si 2 4.000 2.000 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.002 0.000
109 Si 2 4.000 2.001 2.000 0.001 -0.000
110 Si 2 4.000 2.001 2.000 0.001 -0.000
111 Si 2 4.000 2.002 2.000 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.001 -0.000
113 Si 2 4.000 2.000 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.001 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.002 1.998 0.003 -0.000
122 Si 2 4.000 2.004 1.999 0.005 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.001
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.998 0.004 -0.000
127 Si 2 4.000 2.002 1.998 0.004 -0.000
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.998 0.004 -0.001
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.003 0.000
134 Si 2 4.000 2.001 1.999 0.001 -0.000
135 Si 2 4.000 2.001 1.999 0.002 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.998 0.004 -0.000
138 Si 2 4.000 2.001 2.000 0.001 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.000 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.001 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.001 -0.000
145 Si 2 4.000 2.001 1.999 0.003 -0.000
146 Si 2 4.000 2.001 1.999 0.002 -0.000
147 Si 2 4.000 2.001 1.999 0.001 -0.000
148 Si 2 4.000 2.000 1.999 0.001 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.001 1.999 0.002 -0.000
151 Si 2 4.000 2.001 2.000 0.001 -0.000
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.004 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.000 1.999 0.001 0.001
157 Si 2 4.000 2.003 1.999 0.004 -0.001
158 Si 2 4.000 2.001 1.999 0.002 -0.001
159 Si 2 4.000 2.002 1.999 0.002 -0.001
160 Si 2 4.000 2.001 1.999 0.002 0.000
161 Si 2 4.000 2.001 1.999 0.003 0.000
162 Si 2 4.000 2.001 2.000 0.001 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.001
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 0.000
166 Si 2 4.000 2.001 2.000 0.001 -0.000
167 Si 2 4.000 2.001 1.999 0.002 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.000 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 2.000 0.001 -0.000
176 Si 2 4.000 2.001 2.000 0.001 -0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.001 1.999 0.002 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.000 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.000
182 Si 2 4.000 2.001 2.000 0.001 -0.001
183 Si 2 4.000 2.001 2.000 0.001 -0.000
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.001 1.999 0.002 -0.000
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.000 1.999 0.001 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.001 1.999 0.002 -0.001
191 Si 2 4.000 2.001 1.999 0.002 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.002 1.999 0.003 -0.001
196 Si 2 4.000 2.002 1.999 0.003 -0.000
197 Si 2 4.000 2.002 1.999 0.003 -0.000
198 Si 2 4.000 2.001 1.999 0.001 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.000 2.000 0.001 -0.000
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 2.000 0.001 -0.000
207 Si 2 4.000 2.001 2.000 0.001 -0.001
208 Si 2 4.000 2.001 1.999 0.001 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 1.999 0.001 -0.000
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.000 1.999 0.001 0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.000
214 Si 2 4.000 2.001 2.000 0.001 -0.001
215 Si 2 4.000 2.001 2.000 0.001 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.001 1.999 0.002 -0.000
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.001 0.000
221 Si 2 4.000 2.002 1.998 0.004 -0.001
222 Si 2 4.000 2.001 1.999 0.002 -0.001
223 Si 2 4.000 2.001 1.999 0.002 -0.001
224 Si 2 4.000 2.001 1.999 0.003 -0.000
225 Si 2 4.000 2.003 1.998 0.005 -0.000
226 Si 2 4.000 2.001 1.999 0.002 0.000
227 Si 2 4.000 2.002 1.999 0.003 -0.001
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.001 -0.000
231 Si 2 4.000 2.001 1.999 0.002 -0.001
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 2.000 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.001
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 2.000 0.001 -0.000
239 Si 2 4.000 2.001 2.000 0.001 -0.001
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.001 -0.000
244 Si 2 4.000 2.000 1.999 0.001 0.000
245 Si 2 4.000 2.002 1.999 0.003 -0.000
246 Si 2 4.000 2.001 1.999 0.002 -0.000
247 Si 2 4.000 2.001 2.000 0.001 -0.000
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.998 0.003 -0.000
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.001 0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.000
254 Si 2 4.000 2.001 1.999 0.002 -0.000
255 Si 2 4.000 2.001 1.999 0.002 -0.001
256 Si 2 4.000 2.001 1.999 0.002 0.000
257 Si 2 4.000 2.001 1.999 0.001 0.000
258 Si 2 4.000 2.001 2.000 0.001 -0.001
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.001
261 Si 2 4.000 2.001 1.999 0.001 0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.000
264 Si 2 4.000 2.000 1.999 0.001 0.001
265 Si 2 4.000 2.001 1.999 0.001 0.000
266 Si 2 4.000 2.001 2.000 0.001 -0.000
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.001 2.000 0.001 -0.000
269 Si 2 4.000 2.000 2.000 0.001 0.000
270 Si 2 4.000 2.000 2.000 0.001 0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.001
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.001 0.000
274 Si 2 4.000 2.001 2.000 0.001 -0.001
275 Si 2 4.000 2.000 1.999 0.001 0.000
276 Si 2 4.000 2.001 2.000 0.001 -0.000
277 Si 2 4.000 2.000 1.999 0.001 0.000
278 Si 2 4.000 2.001 1.999 0.001 -0.000
279 Si 2 4.000 2.000 2.000 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.001 0.000
281 Si 2 4.000 2.001 1.999 0.002 -0.000
282 Si 2 4.000 2.001 1.999 0.002 -0.001
283 Si 2 4.000 2.001 2.000 0.001 -0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.001
285 Si 2 4.000 2.001 1.999 0.002 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.001 1.999 0.002 -0.000
288 Si 2 4.000 2.001 1.999 0.003 -0.000
289 Si 2 4.000 2.001 1.999 0.001 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.003 -0.000
292 Si 2 4.000 2.002 1.999 0.002 -0.001
293 Si 2 4.000 2.000 1.999 0.001 0.000
294 Si 2 4.000 2.001 2.000 0.001 -0.000
295 Si 2 4.000 2.002 1.999 0.003 -0.000
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.000 2.000 0.001 -0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 1.999 0.001 0.000
300 Si 2 4.000 2.000 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.000 0.000
302 Si 2 4.000 2.000 2.000 0.001 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 -0.000
305 Si 2 4.000 2.001 1.999 0.001 -0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.000 2.000 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.000 2.000 0.001 0.000
310 Si 2 4.000 2.001 2.000 0.001 -0.000
311 Si 2 4.000 2.000 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.001 0.000
313 Si 2 4.000 2.001 1.999 0.002 -0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.000
315 Si 2 4.000 2.000 1.999 0.001 0.000
316 Si 2 4.000 2.001 2.000 0.001 -0.000
317 Si 2 4.000 2.001 1.999 0.002 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 0.000
322 Si 2 4.000 2.001 1.999 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.001
325 Si 2 4.000 2.001 1.999 0.001 0.000
326 Si 2 4.000 2.000 1.999 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 2.000 0.001 -0.000
329 Si 2 4.000 2.000 2.000 0.001 0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.000 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.000 0.000
334 Si 2 4.000 2.000 2.000 0.001 -0.000
335 Si 2 4.000 2.001 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 -0.000
337 Si 2 4.000 2.000 2.000 0.001 0.000
338 Si 2 4.000 2.001 2.000 0.001 -0.000
339 Si 2 4.000 2.000 2.000 0.001 0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.000 2.000 0.001 -0.000
342 Si 2 4.000 2.001 2.000 0.001 -0.000
343 Si 2 4.000 2.000 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.000 1.999 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.001 -0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.000 1.999 0.001 0.000
354 Si 2 4.000 2.001 2.000 0.001 -0.001
355 Si 2 4.000 2.001 1.999 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.001
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 1.999 0.001 0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.001
360 Si 2 4.000 2.001 1.999 0.001 -0.000
361 Si 2 4.000 2.000 2.000 0.001 0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.001 2.000 0.001 -0.000
364 Si 2 4.000 2.000 2.000 0.001 -0.000
365 Si 2 4.000 2.000 2.000 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.001 0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.000 1.999 0.001 0.000
370 Si 2 4.000 2.001 2.000 0.001 -0.000
371 Si 2 4.000 2.000 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.001 -0.000
373 Si 2 4.000 2.001 2.000 0.001 -0.000
374 Si 2 4.000 2.001 1.999 0.001 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.001
377 Si 2 4.000 2.001 1.999 0.002 0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.000 1.999 0.001 0.001
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.001 1.999 0.002 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.999 0.002 0.001
387 Si 2 4.000 1.976 1.966 0.010 0.058
388 Si 2 4.000 2.002 1.998 0.005 -0.000
389 Si 2 4.000 2.001 2.000 0.002 -0.001
390 Si 2 4.000 2.002 1.999 0.003 -0.002
391 Si 2 4.000 2.003 1.999 0.004 -0.002
392 Si 2 4.000 2.002 1.998 0.004 0.000
393 Si 2 4.000 2.001 1.999 0.002 -0.000
394 Si 2 4.000 2.001 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.002 -0.000
396 Si 2 4.000 2.000 1.999 0.001 0.000
397 Si 2 4.000 2.001 2.000 0.001 -0.000
398 Si 2 4.000 2.001 1.999 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.002 -0.001
400 Si 2 4.000 2.001 1.999 0.002 -0.000
401 Si 2 4.000 2.001 1.999 0.001 -0.000
402 Si 2 4.000 2.001 2.000 0.001 -0.001
403 Si 2 4.000 2.001 1.999 0.002 -0.000
404 Si 2 4.000 2.001 2.000 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.001 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.001 0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.001
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.002 1.999 0.002 -0.001
413 Si 2 4.000 2.001 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.999 0.003 0.000
416 Si 2 4.000 2.003 1.999 0.004 -0.002
417 Si 2 4.000 2.002 1.998 0.003 -0.000
418 Si 2 4.000 2.001 1.999 0.002 0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.001
420 Si 2 4.000 2.001 1.999 0.002 -0.001
421 Si 2 4.000 2.001 1.999 0.001 -0.000
422 Si 2 4.000 2.002 1.999 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 0.000
424 Si 2 4.000 2.001 1.999 0.002 -0.001
425 Si 2 4.000 2.001 2.000 0.001 -0.000
426 Si 2 4.000 2.001 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.002 -0.000
428 Si 2 4.000 2.000 2.000 0.001 -0.000
429 Si 2 4.000 2.001 2.000 0.001 -0.000
430 Si 2 4.000 2.001 2.000 0.001 -0.000
431 Si 2 4.000 2.001 1.999 0.001 -0.000
432 Si 2 4.000 2.001 1.999 0.002 -0.001
433 Si 2 4.000 2.001 2.000 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 2.000 0.001 -0.000
438 Si 2 4.000 2.001 1.999 0.001 -0.000
439 Si 2 4.000 2.000 1.999 0.001 0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.002 1.999 0.003 -0.001
443 Si 2 4.000 2.002 1.999 0.002 -0.001
444 Si 2 4.000 2.001 1.999 0.002 -0.001
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.000
447 Si 2 4.000 2.001 1.999 0.002 0.000
448 Si 2 4.000 2.002 1.999 0.003 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 1.999 0.002 -0.000
451 Si 2 4.000 2.002 1.999 0.003 -0.001
452 Si 2 4.000 2.002 1.999 0.002 -0.001
453 Si 2 4.000 2.001 1.999 0.001 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.002 1.999 0.003 -0.001
457 Si 2 4.000 2.001 2.000 0.001 -0.000
458 Si 2 4.000 2.001 2.000 0.001 -0.000
459 Si 2 4.000 2.001 1.999 0.002 -0.000
460 Si 2 4.000 2.001 2.000 0.001 -0.000
461 Si 2 4.000 2.001 2.000 0.001 -0.000
462 Si 2 4.000 2.000 2.000 0.001 0.000
463 Si 2 4.000 2.001 1.999 0.001 0.000
464 Si 2 4.000 2.001 1.999 0.002 -0.001
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.000 1.999 0.001 0.000
467 Si 2 4.000 2.001 1.999 0.002 -0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 2.000 0.001 -0.001
470 Si 2 4.000 2.001 1.999 0.001 -0.000
471 Si 2 4.000 2.001 1.999 0.001 0.000
472 Si 2 4.000 2.001 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.001
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.002 1.999 0.003 -0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.001 1.999 0.002 -0.001
483 Si 2 4.000 2.003 1.999 0.004 -0.002
484 Si 2 4.000 2.003 1.999 0.003 -0.002
485 Si 2 4.000 2.001 1.999 0.002 0.000
486 Si 2 4.000 2.001 1.999 0.002 0.000
487 Si 2 4.000 2.002 1.999 0.003 -0.001
488 Si 2 4.000 2.003 1.999 0.003 -0.002
489 Si 2 4.000 2.001 1.999 0.001 -0.000
490 Si 2 4.000 2.001 2.000 0.001 -0.000
491 Si 2 4.000 2.001 1.999 0.002 -0.001
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.001 2.000 0.001 -0.000
494 Si 2 4.000 2.000 1.999 0.001 0.000
495 Si 2 4.000 2.001 1.999 0.002 0.000
496 Si 2 4.000 2.001 1.999 0.002 -0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.000 1.999 0.001 0.000
499 Si 2 4.000 2.001 1.999 0.002 -0.000
500 Si 2 4.000 2.001 1.999 0.001 -0.000
501 Si 2 4.000 2.001 2.000 0.001 -0.001
502 Si 2 4.000 2.001 1.999 0.001 -0.000
503 Si 2 4.000 2.001 1.999 0.002 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.001
507 Si 2 4.000 2.001 1.998 0.003 0.000
508 Si 2 4.000 2.001 1.998 0.003 0.000
509 Si 2 4.000 2.002 2.000 0.003 -0.002
510 Si 2 4.000 2.002 1.999 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.975 1.966 0.008 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -7.44234652 Y= 0.53451509 Z= 4.82168461 Total= 8.88385450
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27286790 -0.24645871 -0.23743979 -0.23743354
-0.23740391 -0.23701833 -0.23701486 -0.23511674
-0.22811116 -0.22809444 -0.22809205 -0.22752503
-0.22749817 -0.22749273 -0.22724000 -0.22722204
-0.22718411 -0.22717982 -0.22716556 -0.22348722
-0.21819889 -0.21818269 -0.21817132 -0.21798177
-0.21796798 -0.21795947 -0.21794740 -0.21480927
-0.20797493 -0.20794752 -0.20792771 -0.20770332
-0.20768335 -0.20598420 -0.19984212 -0.19981942
-0.19980270 -0.19898809 -0.19896599 -0.19892627
-0.19890749 -0.19887570 -0.19860107 -0.19859119
-0.19857043 -0.19852798 -0.19850660 -0.19849786
-0.19838063 -0.19837983 -0.19834774 -0.19829481
-0.19827100 -0.19819047 -0.19816194 -0.19813280
-0.19808734 -0.19449818 -0.19113156 -0.19109569
-0.19108224 -0.19071475 -0.19069581 -0.19068402
-0.19054622 -0.19015076 -0.19012556 -0.19010364
-0.19009118 -0.19007763 -0.19006834 -0.19006233
-0.19005691 -0.19003718 -0.19002887 -0.19000510
-0.18998497 -0.18997946 -0.18997186 -0.18996525
-0.18994681 -0.18163146 -0.17310387 -0.17304273
-0.17292003 -0.17257735 -0.17257473 -0.17250447
-0.17245892 -0.17244677 -0.17243430 -0.17230271
-0.17227522 -0.17069242 -0.16902960 -0.16893414
-0.16888521 -0.16779025 -0.16777681 -0.16777015
-0.16766056 -0.16760813 -0.16758990 -0.16756473
-0.16753034 -0.16749931 -0.16744594 -0.16742376
-0.16741855 -0.16734646 -0.16732778 -0.16730077
-0.16729528 -0.16727958 -0.16726417 -0.16716465
-0.16715890 -0.16313025 -0.16182034 -0.16175893
-0.16166743 -0.16106376 -0.15999473 -0.15995781
-0.15992791 -0.15967544 -0.15964667 -0.15719896
-0.15373034 -0.15370180 -0.15363605 -0.15283192
-0.15281650 -0.15237948 -0.15237501 -0.15236732
-0.15236130 -0.15233727 -0.15232262 -0.15226868
-0.15223293 -0.15221968 -0.15220207 -0.15218876
-0.15218171 -0.15193377 -0.15191982 -0.15190997
-0.15188349 -0.15188173 -0.15187520 -0.14965498
-0.14838591 -0.14833650 -0.14830541 -0.14781832
-0.14780526 -0.14778728 -0.14778193 -0.14774407
-0.14772183 -0.14770055 -0.14769094 -0.14763352
-0.14762072 -0.14760828 -0.14759603 -0.14758893
-0.14757551 -0.14754363 -0.14753120 -0.14750702
-0.14747622 -0.14746989 -0.14743201 -0.14403903
-0.14296369 -0.14292127 -0.14288396 -0.14239153
-0.14234678 -0.14232455 -0.14217399 -0.14215189
-0.14214262 -0.14212710 -0.14208719 -0.14194008
-0.14191572 -0.14190432 -0.14187890 -0.14182955
-0.14181615 -0.14180215 -0.14178566 -0.14172572
-0.14169440 -0.14166307 -0.14165218 -0.13528353
-0.13389229 -0.13383552 -0.13381485 -0.13343150
-0.13342585 -0.13339853 -0.13311038 -0.13310455
-0.13308886 -0.13304159 -0.13303799 -0.13291500
-0.13287913 -0.13287673 -0.13283688 -0.13283181
-0.13273781 -0.13273116 -0.13270371 -0.13268376
-0.13268320 -0.13267417 -0.13265327 -0.11362243
-0.11105733 -0.11104538 -0.11104020 -0.11067381
-0.11065067 -0.11063563 -0.11055395 -0.11053300
-0.11049030 -0.11048182 -0.11046601 -0.10098424
-0.09653889 -0.09643491 -0.09627999 -0.09573086
-0.09568036 -0.09432483 -0.09362702 -0.09358582
-0.09350761 -0.09291612 -0.09284784 -0.09273954
-0.09270565 -0.09266473 -0.09256888 -0.09254392
-0.09251096 -0.09247223 -0.09244975 -0.09244479
-0.09239365 -0.09237478 -0.09235265 -0.09227357
-0.09221318 -0.09218586 -0.09215899 -0.09215010
-0.09212588 -0.08990792 -0.08959336 -0.08958776
-0.08950919 -0.08941749 -0.08935570 -0.08934988
-0.08931200 -0.08929283 -0.08927461 -0.08923735
-0.08921108 -0.07643515 -0.07446008 -0.07445051
-0.07444858 -0.07385391 -0.07384019 -0.07379112
-0.07376550 -0.07374722 -0.07370640 -0.07368816
-0.07366747 -0.06628497 -0.06492313 -0.06488755
-0.06480631 -0.06222684 -0.05995392 -0.05988232
-0.05984881 -0.05789662 -0.05786330 -0.05784046
-0.05778837 -0.05777998 -0.05776216 -0.05763433
-0.05762744 -0.05735328 -0.05734414 -0.05731044
-0.05728460 -0.05726701 -0.05725253 -0.05724207
-0.05721667 -0.05716864 -0.05714827 -0.05710628
-0.05706367 -0.05308391 -0.05122569 -0.05118528
-0.05115582 -0.05004478 -0.05000428 -0.04999168
-0.04980867 -0.04980435 -0.04965128 -0.04964048
-0.04963030 -0.04962230 -0.04961202 -0.04958942
-0.04944864 -0.04943935 -0.04934459 -0.04933236
-0.04931233 -0.04930526 -0.04930067 -0.04928007
-0.04927476 -0.04572284 -0.04515494 -0.04513580
-0.04508557 -0.04321501 -0.04317548 -0.04317358
-0.04294419 -0.04292889 -0.04291141 -0.04289001
-0.04285715 -0.04284449 -0.04283507 -0.04282657
-0.04281837 -0.04274706 -0.04273373 -0.04267969
-0.04267068 -0.04264733 -0.04259966 -0.04258290
-0.04256966 -0.04245010 -0.04237394 -0.04235818
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-0.04204015 -0.04202609 -0.04201931 -0.04198661
-0.04196458 -0.03032678 -0.02888454 -0.02887645
-0.02887229 -0.02804647 -0.02801463 -0.02754800
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-0.02743757 -0.02740430 -0.02739895 -0.02738249
-0.02735641 -0.02734875 -0.02732598 -0.02716338
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-0.02711740 -0.01977838 -0.01959721 -0.01958071
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-0.01052709 -0.01051285 -0.01048504 -0.00971005
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-0.00208420 -0.00205932 -0.00205405 -0.00204309
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0.02659334 0.02665431 0.03041884 0.03330179
0.03331916 0.03335998 0.03366753 0.03367683
0.03383981 0.03386528 0.03389926 0.03390153
0.03392045 0.03394666 0.03395898 0.03395951
0.03410772 0.03413035 0.03415200 0.03420410
0.03420647 0.03422774 0.03425467 0.03426206
0.03427214 0.03428688 0.03429214 0.03431241
0.03432883 0.03434428 0.03434857 0.03435928
0.03438643 0.03438938 0.03443349 0.03608567
0.03608958 0.03610165 0.03665420 0.03671123
0.03691001 0.03691446 0.03691866 0.03699891
0.03700231 0.03701071 0.03703481 0.03724277
0.03729757 0.03731270 0.03731493 0.03733881
0.03734454 0.03734574 0.03745924 0.03746035
0.03748145 0.03748829 0.03749934 0.04622132
0.04624182 0.04626371 0.04701704 0.04747292
0.04749483 0.04751757 0.04759823 0.04896579
0.04897669 0.04898782 0.05070928 0.05072539
0.05085306 0.05085863 0.05086870 0.05088149
0.05088246 0.05088771 0.05094701 0.05319408
0.05320137 0.05320789 0.05430373 0.05445118
0.05447020 0.05447124 0.05449124 0.05450906
0.05456191 0.05457275 0.05460083 0.05788536
0.05791155 0.05795863 0.06051442 0.06179090
0.06182859 0.06188456 0.06189763 0.06192088
0.06221640 0.06223231 0.06229876 0.06232530
0.06232871 0.06234007 0.06234747 0.06235336
0.06237230 0.06238010 0.06238859 0.06239532
0.06242098 0.06244175 0.06246995 0.06249253
0.06250246 0.06251598 0.06252661 0.06254391
0.06256612 0.06428102 0.06428829 0.06431154
0.06511691 0.06526995 0.06532913 0.06535648
0.06535988 0.06540163 0.06542121 0.06546427
0.06548942 0.06554397 0.06555828 0.06558321
0.06558744 0.06564520 0.06567275 0.06567781
0.06569005 0.06570965 0.06575452 0.06576631
0.06578908 0.06604510 0.06605761 0.06608667
0.06628982 0.06631407 0.06632806 0.06677681
0.06680341 0.06681592 0.06684029 0.06687446
0.06689881 0.06694782 0.06696083 0.06698784
0.06699346 0.06701212 0.06705812 0.06717251
0.06718805 0.06720689 0.06722778 0.06723799
0.06726135 0.06862805 0.06864604 0.06866351
0.06887829 0.06888195 0.06889590 0.06891223
0.06892003 0.06893023 0.06894521 0.06895370
0.06897786 0.06898127 0.06899663 0.06899850
0.06900939 0.06901185 0.06901971 0.06907011
0.06908594 0.06909469 0.06909724 0.06910935
0.06914274 0.08369082 0.08372646 0.08376594
0.08751169 0.08755441 0.08756120 0.08841381
0.08843868 0.08847972 0.09070854 0.09071620
0.09071887 0.09076787 0.09077735 0.09080970
0.09081111 0.09082412 0.09087545 0.09092323
0.09093868 0.09095414 0.09096399 0.09100081
0.09102376 0.09104371 0.09111524 0.09115070
0.09116975 0.09118229 0.09119122 0.09137635
0.09175219 0.09175944 0.09177777 0.09217288
0.09218263 0.09219514 0.09235330 0.09244522
0.09245693 0.09246412 0.09258384 0.09259691
0.09283705 0.09285655 0.09286257 0.09288076
0.09289124 0.09290162 0.09295063 0.09295661
0.09296618 0.09298387 0.09299434 0.09301534
0.09301645 0.09302740 0.09313245 0.09315934
0.09317197 0.09318019 0.09322714 0.09324159
0.09329367 0.09331013 0.09332598 0.09544944
0.09548611 0.09550324 0.09654650 0.09657219
0.09658106 0.09675295 0.09676364 0.09677106
0.09678447 0.09678535 0.09681365 0.09688412
0.09690635 0.09692424 0.09693996 0.09695304
0.09695524 0.09700852 0.09706607 0.09707270
0.09740579 0.09741487 0.09743260 0.09755187
0.09757244 0.09758440 0.09768030 0.09768784
0.09769128 0.09770025 0.09771298 0.09772317
0.09772920 0.09774188 0.09775741 0.10056938
0.10059508 0.10065316 0.10116045 0.10141328
0.10145955 0.10150799 0.10154332 0.10157735
0.10165173 0.10167454 0.10172103 0.10179137
0.10181229 0.10182691 0.10185026 0.10189453
0.10189948 0.10194514 0.10195235 0.10200876
0.10208633 0.10214575 0.10216284 0.10304555
0.10306128 0.10310066 0.10322549 0.10324564
0.10325105 0.10330258 0.10335087 0.10336041
0.10337652 0.10338173 0.10340956 0.10936643
0.10942490 0.10950050 0.11094570 0.11099524
0.11101363 0.11108919 0.11118047 0.11119986
0.11126526 0.11128482 0.11130358 0.11130955
0.11132030 0.11132827 0.11134622 0.11136219
0.11136470 0.11141011 0.11142286 0.11147719
0.11150466 0.11150714 0.11152944 0.11279709
0.11284254 0.11287708 0.11301884 0.11304640
0.11304926 0.11307826 0.11310486 0.11312776
0.11315927 0.11318182 0.11318655 0.11318844
0.11319989 0.11320448 0.11320837 0.11322723
0.11323079 0.11324423 0.11324926 0.11325573
0.11326379 0.11327282 0.11328566 0.12128758
0.12131974 0.12135358 0.12264258 0.12268228
0.12272624 0.12275989 0.12280950 0.12284028
0.12289372 0.12292570 0.12293953 0.12381243
0.12381904 0.12385517 0.12397640 0.12442336
0.12444970 0.12463949 0.12466363 0.12467714
0.12475862 0.12476730 0.12477971 0.12479530
0.12480476 0.12481921 0.12482581 0.12484790
0.12489711 0.12490604 0.12491120 0.12492481
0.12494275 0.12494763 0.12497087 0.13095181
0.13096034 0.13099717 0.13226775 0.13227607
0.13228369 0.13232005 0.13244428 0.13245379
0.13245754 0.13261621 0.13262249 0.13334237
0.13336104 0.13340242 0.13380864 0.13381546
0.13382302 0.13386109 0.13388686 0.13389829
0.13390931 0.13395592 0.13397523 0.13400027
0.13401354 0.13403395 0.13404225 0.13414897
0.13415695 0.13421031 0.13422193 0.13424089
0.13425564 0.13427835 0.13432808 0.13823891
0.13827405 0.13828122 0.13930731 0.13933154
0.13950971 0.13951866 0.13953717 0.13959385
0.13966042 0.13969601 0.13969901 0.13979426
0.13980865 0.13983234 0.13984372 0.13986747
0.13988494 0.13991321 0.14004958 0.14005458
0.14007699 0.14010894 0.14011858 0.14203601
0.14224028 0.14225750 0.14228186 0.14262881
0.14264060 0.14287058 0.14295013 0.14301426
0.14325520 0.14332038 0.14337479 0.14343102
0.14345230 0.14346855 0.14354373 0.14363067
0.14363305 0.14509273 0.14511194 0.14517289
0.14534004 0.14543212 0.14543984 0.14549169
0.14550436 0.14581839 0.14583103 0.14584269
0.14587750 0.14589654 0.14591691 0.14594270
0.14601302 0.14603542 0.14604290 0.14606675
0.14608537 0.14613410 0.14621023 0.14624859
0.14628583 0.14828578 0.14830513 0.14834897
0.14840099 0.14841681 0.14847664 0.14851586
0.14859170 0.16101576 0.16104044 0.16105773
0.16229533 0.16230235 0.16231988 0.16248516
0.16249789 0.16251406 0.16280311 0.16281930
0.16283814 0.16391423 0.16394084 0.16398719
0.16416066 0.16417960 0.16425700 0.16428058
0.16430526 0.16431847 0.16432551 0.16433223
0.16434895 0.16436134 0.16437228 0.16440766
0.16441259 0.18045606 0.18047039 0.18049779
0.18112224 0.18113773 0.18132511 0.18133477
0.18134018 0.18151197 0.18153389 0.18155594
0.18166704 0.19173511 0.19180091 0.19192488
0.21603552
Fermi Energy [eV] : 5.878626
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27259620 -0.24638710 -0.23736368 -0.23735526
-0.23732035 -0.23694550 -0.23694298 -0.23504480
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-0.19882269 -0.19879410 -0.19853007 -0.19852109
-0.19849656 -0.19845671 -0.19843631 -0.19842656
-0.19831801 -0.19831113 -0.19828048 -0.19822209
-0.19819959 -0.19811694 -0.19809381 -0.19806535
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-0.14163180 -0.14161189 -0.14158584 -0.13522415
-0.13382116 -0.13376042 -0.13374603 -0.13337824
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-0.13282294 -0.13281228 -0.13278253 -0.13277207
-0.13267288 -0.13267032 -0.13264070 -0.13262561
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-0.11098806 -0.11097580 -0.11096418 -0.11062534
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-0.11042431 -0.11042004 -0.11040501 -0.10087455
-0.09645951 -0.09634732 -0.09618430 -0.09566582
-0.09561026 -0.09426658 -0.09356952 -0.09352590
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-0.09215467 -0.09212514 -0.09209990 -0.09209613
-0.09206947 -0.08984732 -0.08953904 -0.08953270
-0.08945435 -0.08936583 -0.08930473 -0.08929411
-0.08925465 -0.08923374 -0.08921469 -0.08918535
-0.08915580 -0.07633281 -0.07439246 -0.07438884
-0.07437803 -0.07380355 -0.07377094 -0.07373242
-0.07370510 -0.07369058 -0.07364330 -0.07362145
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-0.06472447 -0.06212065 -0.05985529 -0.05979069
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-0.04216407 -0.04212884 -0.04210872 -0.04210026
-0.04208258 -0.04207853 -0.04207290 -0.04204815
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-0.04196874 -0.04195829 -0.04195348 -0.04192056
-0.04188401 -0.03025171 -0.02882692 -0.02881922
-0.02881266 -0.02798620 -0.02795441 -0.02749736
-0.02746893 -0.02746806 -0.02740141 -0.02739491
-0.02738171 -0.02736014 -0.02735231 -0.02733338
-0.02729925 -0.02728661 -0.02725225 -0.02711083
-0.02709441 -0.02708939 -0.02708075 -0.02707427
-0.02706515 -0.01971583 -0.01954751 -0.01953120
-0.01950713 -0.01941948 -0.01938473 -0.01107790
-0.01046614 -0.01045045 -0.01042573 -0.00965141
-0.00964045 -0.00962916 -0.00962204 -0.00959711
-0.00958980 -0.00956253 -0.00955564 -0.00402086
-0.00394661 -0.00392311 -0.00389751 -0.00274685
-0.00272101 -0.00269947 -0.00252003 -0.00213364
-0.00211355 -0.00211056 -0.00209509 -0.00208931
-0.00207786 -0.00206439 -0.00205616 -0.00203782
-0.00202297 -0.00200071 -0.00199414 -0.00197423
-0.00196610 -0.00195463 -0.00192960 0.02672659
0.02677360 0.02685405 0.03049725 0.03337970
0.03340325 0.03343316 0.03372926 0.03374629
0.03392313 0.03396356 0.03396769 0.03398011
0.03399340 0.03401386 0.03401979 0.03404885
0.03416811 0.03419320 0.03421046 0.03425051
0.03425934 0.03427743 0.03432527 0.03434483
0.03435730 0.03437014 0.03437657 0.03438952
0.03441118 0.03441586 0.03442936 0.03444488
0.03445180 0.03447783 0.03448892 0.03615894
0.03618220 0.03619377 0.03674874 0.03679153
0.03699231 0.03701581 0.03703720 0.03707972
0.03708465 0.03709487 0.03714428 0.03732467
0.03738636 0.03740393 0.03741132 0.03742004
0.03742548 0.03744712 0.03754560 0.03756284
0.03756979 0.03758022 0.03759001 0.04630569
0.04632565 0.04634639 0.04708182 0.04754565
0.04756882 0.04758933 0.04767153 0.04906400
0.04907635 0.04908246 0.05079553 0.05081823
0.05095024 0.05095651 0.05096422 0.05096882
0.05097397 0.05097735 0.05103102 0.05328865
0.05329694 0.05331058 0.05439990 0.05453678
0.05456075 0.05456338 0.05458318 0.05460215
0.05464713 0.05466218 0.05468463 0.05798412
0.05800979 0.05806199 0.06059778 0.06187784
0.06193723 0.06197197 0.06198678 0.06201399
0.06228108 0.06229661 0.06237390 0.06239601
0.06240174 0.06240801 0.06241807 0.06243387
0.06244674 0.06246305 0.06248116 0.06249453
0.06249936 0.06252198 0.06254927 0.06257846
0.06258828 0.06259293 0.06260339 0.06261563
0.06265732 0.06435167 0.06436082 0.06438402
0.06518909 0.06535092 0.06540895 0.06543119
0.06543674 0.06547578 0.06549469 0.06553830
0.06555984 0.06561977 0.06563268 0.06565240
0.06566674 0.06572433 0.06574653 0.06574971
0.06576242 0.06579070 0.06582917 0.06584836
0.06586859 0.06613552 0.06614288 0.06617637
0.06637470 0.06639614 0.06641126 0.06686278
0.06688087 0.06690112 0.06691512 0.06695309
0.06699929 0.06701642 0.06704385 0.06706756
0.06707399 0.06709035 0.06714324 0.06726291
0.06727316 0.06729031 0.06729894 0.06730886
0.06733190 0.06870181 0.06871804 0.06873798
0.06894950 0.06897375 0.06897911 0.06899024
0.06899839 0.06900654 0.06902045 0.06902557
0.06905562 0.06905945 0.06906890 0.06907671
0.06908835 0.06909570 0.06909859 0.06914460
0.06916177 0.06916954 0.06918239 0.06919054
0.06921891 0.08378149 0.08382099 0.08386399
0.08757430 0.08761303 0.08762631 0.08848219
0.08851067 0.08856230 0.09077695 0.09079371
0.09079901 0.09084915 0.09086815 0.09088665
0.09088992 0.09091255 0.09095679 0.09098924
0.09101195 0.09101768 0.09104074 0.09106698
0.09109919 0.09111549 0.09118030 0.09122912
0.09124931 0.09125314 0.09127648 0.09144523
0.09182771 0.09184014 0.09186449 0.09224425
0.09226266 0.09227262 0.09244028 0.09251537
0.09252448 0.09253211 0.09267608 0.09268288
0.09290718 0.09292250 0.09292936 0.09296009
0.09297291 0.09297931 0.09301231 0.09302540
0.09303373 0.09304966 0.09306197 0.09308956
0.09309715 0.09311149 0.09320404 0.09322022
0.09322993 0.09323955 0.09327995 0.09329337
0.09334878 0.09336387 0.09337595 0.09551922
0.09555770 0.09558308 0.09660007 0.09663838
0.09665127 0.09680349 0.09682996 0.09683116
0.09684137 0.09684564 0.09687385 0.09695842
0.09697376 0.09700391 0.09701203 0.09702232
0.09703369 0.09706361 0.09711677 0.09715454
0.09746958 0.09749166 0.09751889 0.09762280
0.09764467 0.09765989 0.09774693 0.09775846
0.09777077 0.09778024 0.09778372 0.09778674
0.09779273 0.09781045 0.09782303 0.10064558
0.10066972 0.10073621 0.10123730 0.10148580
0.10153114 0.10157712 0.10161240 0.10164528
0.10171656 0.10174501 0.10178903 0.10186338
0.10187855 0.10188733 0.10192087 0.10196065
0.10196885 0.10201345 0.10201732 0.10207796
0.10215148 0.10220745 0.10223028 0.10310805
0.10313095 0.10315858 0.10327428 0.10330487
0.10331769 0.10334550 0.10340683 0.10342983
0.10343316 0.10344399 0.10347504 0.10942463
0.10950121 0.10957799 0.11101390 0.11106565
0.11108899 0.11114732 0.11123968 0.11126493
0.11132795 0.11134938 0.11136394 0.11136952
0.11138720 0.11138930 0.11140977 0.11142430
0.11142704 0.11147691 0.11149647 0.11153423
0.11155994 0.11156522 0.11158570 0.11285524
0.11290508 0.11293158 0.11306704 0.11309871
0.11311352 0.11313457 0.11315548 0.11318443
0.11321217 0.11323532 0.11324387 0.11325025
0.11326111 0.11326530 0.11328057 0.11328571
0.11329252 0.11330661 0.11331011 0.11332286
0.11333120 0.11333552 0.11335261 0.12135329
0.12139392 0.12142763 0.12271488 0.12274245
0.12279145 0.12281835 0.12286661 0.12290199
0.12295630 0.12298333 0.12300174 0.12387811
0.12388581 0.12391627 0.12404587 0.12448377
0.12452267 0.12469195 0.12471937 0.12473497
0.12481839 0.12482811 0.12483603 0.12485525
0.12486624 0.12487798 0.12488351 0.12490777
0.12496099 0.12497129 0.12498281 0.12499086
0.12501094 0.12501435 0.12503806 0.13101668
0.13103003 0.13106146 0.13234023 0.13234943
0.13235767 0.13238975 0.13251328 0.13251728
0.13252229 0.13268233 0.13268977 0.13340118
0.13342124 0.13346256 0.13386386 0.13387218
0.13387785 0.13392007 0.13394571 0.13395862
0.13396557 0.13401390 0.13403232 0.13405111
0.13407288 0.13408558 0.13409928 0.13420229
0.13421118 0.13426874 0.13427782 0.13429253
0.13431058 0.13433180 0.13437989 0.13829380
0.13833299 0.13834232 0.13936541 0.13938790
0.13956626 0.13958380 0.13959629 0.13964406
0.13971192 0.13975161 0.13975358 0.13985115
0.13986593 0.13988889 0.13989579 0.13992565
0.13994447 0.13997295 0.14010091 0.14010833
0.14012766 0.14016233 0.14017003 0.14208220
0.14228920 0.14230383 0.14232662 0.14267640
0.14267949 0.14292049 0.14299914 0.14306032
0.14331527 0.14336571 0.14342626 0.14348088
0.14349923 0.14351399 0.14359339 0.14367768
0.14368747 0.14514403 0.14515740 0.14522815
0.14539569 0.14547858 0.14548832 0.14554479
0.14555665 0.14585770 0.14588143 0.14589689
0.14591579 0.14594678 0.14596502 0.14598816
0.14605659 0.14608609 0.14609720 0.14611229
0.14614297 0.14617700 0.14625606 0.14629111
0.14633481 0.14832403 0.14835756 0.14839608
0.14844204 0.14845601 0.14851930 0.14856532
0.14864583 0.16106973 0.16109552 0.16111102
0.16234986 0.16235958 0.16237481 0.16253708
0.16255081 0.16256408 0.16285284 0.16286823
0.16288555 0.16396314 0.16398536 0.16403071
0.16421449 0.16422041 0.16430256 0.16433304
0.16435073 0.16435592 0.16437324 0.16437657
0.16440118 0.16440799 0.16441537 0.16445451
0.16446069 0.18049579 0.18051313 0.18053769
0.18116211 0.18117793 0.18136185 0.18137199
0.18138795 0.18154997 0.18157083 0.18159226
0.18170421 0.19176932 0.19190717 0.19243072
Fermi Energy [eV] : 5.236306
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21578403 0.21615738 0.21621849 0.21626753
0.21645507 0.21957626 0.21974714 0.22021390
0.22024870 0.22030212 0.22030930 0.23325627
0.23496511 0.23499316 0.23501981 0.23549677
0.23551064 0.23658309 0.23772384 0.23772709
0.23775055 0.23795536 0.23803452 0.23813409
0.23818245 0.23820549 0.23834357 0.23836094
0.23840153 0.24433604 0.24836534 0.24843419
0.24846744 0.24943278 0.24948423 0.24949157
0.24961365 0.24964029 0.24972733 0.24998654
0.25005175 0.25007301 0.25010528 0.25012300
0.25013861 0.25016288 0.25018287 0.25020543
0.25020987 0.25022705 0.25024007 0.25024140
0.25027058 0.25027462 0.25031041 0.25033099
0.25037262 0.25254030 0.25271927 0.25273620
0.25275034 0.25279475 0.25280886 0.25995742
0.26278224 0.26283493 0.26288332 0.26493069
0.26505989 0.26540484 0.26544209 0.26545732
0.26590690 0.26595069 0.26598470 0.26598935
0.26601214 0.26602585 0.26606209 0.26608719
0.26611612 0.26631121 0.26632570 0.26633992
0.26635964 0.26636751 0.26638941 0.26639256
0.26698382 0.26699101 0.26700666 0.26712608
0.26740461 0.26746661 0.26749956 0.26752174
0.26752954 0.26760126 0.26765226 0.26766820
0.26772897 0.26777603 0.26778708 0.26780380
0.26781566 0.26782664 0.26783654 0.26785511
0.26789829 0.26789922 0.26791492 0.26791648
0.26795800 0.26796592 0.26801878 0.26803830
0.26805808 0.26806611 0.26807966 0.26808610
0.26810584 0.26810935 0.26813173 0.26815708
0.26816142 0.27335784 0.27526199 0.27528663
0.27533261 0.27649959 0.27652989 0.27655842
0.27657722 0.27677411 0.27679377 0.27684902
0.27687042 0.27689062 0.27692942 0.27694642
0.27695152 0.27696285 0.27700414 0.27702994
0.27707370 0.27709113 0.27710114 0.27711203
0.27716047 0.27853974 0.27916699 0.27919636
0.27925116 0.27989791 0.27994205 0.27996848
0.28011540 0.28015605 0.28016763 0.28017661
0.28019792 0.28022381 0.28025060 0.28029024
0.28029813 0.28036737 0.28038031 0.28040300
0.28043953 0.28045797 0.28046613 0.28048337
0.28051981 0.28282573 0.28284119 0.28287549
0.28330869 0.28375231 0.28377184 0.28398316
0.28401009 0.28402643 0.28409537 0.28412704
0.28413903 0.28414659 0.28416621 0.28418987
0.28420489 0.28420781 0.28421905 0.28422414
0.28423934 0.28424787 0.28426208 0.28426347
0.28428732 0.28429025 0.28431792 0.28435142
0.28435241 0.28441328 0.28445329 0.28446321
0.28447363 0.28449588 0.28451329 0.28453427
0.28455350 0.28771472 0.28774165 0.28779603
0.29330476 0.29415319 0.29423952 0.29425570
0.29470685 0.29471815 0.29510899 0.29516244
0.29519345 0.29529157 0.29529444 0.29530942
0.29533797 0.29534805 0.29537058 0.29542124
0.29543494 0.29545846 0.29566086 0.29567820
0.29569420 0.29570125 0.29572555 0.29575146
0.29902827 0.29913131 0.29914424 0.29918143
0.30011829 0.30016491 0.30018385 0.30020675
0.30022446 0.30038349 0.30038599 0.30041586
0.30045637 0.30046776 0.30051102 0.30065295
0.30065550 0.30067937 0.30068139 0.30071113
0.30072441 0.30074142 0.30075722 0.30076703
0.30337903 0.30362221 0.30363315 0.30367679
0.30522985 0.30525807 0.30526438 0.30555880
0.30557726 0.30559522 0.30563176 0.30564061
0.30643523 0.30656365 0.30657902 0.30659846
0.30701664 0.30703224 0.30704924 0.30716087
0.30716549 0.30725640 0.30727135 0.30727754
0.30728394 0.30728766 0.30729658 0.30733921
0.30734488 0.30735467 0.30736288 0.30738071
0.30750964 0.30752673 0.30754047 0.30756894
0.30813974 0.30815548 0.30816481 0.30869954
0.30870829 0.30893227 0.30894914 0.30895709
0.30915903 0.30917806 0.30920445 0.30937668
0.31055288 0.31058905 0.31060527 0.31096790
0.31097826 0.31099353 0.31109860 0.31114217
0.31114699 0.31119112 0.31119824 0.31123257
0.31124747 0.31127638 0.31130069 0.31134290
0.31137358 0.31138939 0.31140005 0.31142945
0.31147618 0.31148876 0.31150249 0.31153261
0.31632379 0.31636625 0.31639104 0.31668814
0.31710338 0.31711947 0.31712147 0.31724108
0.31758507 0.31759465 0.31760220 0.31761241
0.31761947 0.31762578 0.31764852 0.31766761
0.31769764 0.31770493 0.31785574 0.31788053
0.31790966 0.31796716 0.31799650 0.31806199
0.31810801 0.31812155 0.31885696 0.32209901
0.32213839 0.32215892 0.32331864 0.32333589
0.32334091 0.32336429 0.32338283 0.32339063
0.32339648 0.32342353 0.32348222 0.32348981
0.32349742 0.32353697 0.32356919 0.32612399
0.32668727 0.32671261 0.32673108 0.32788201
0.32789566 0.32790977 0.32800075 0.32800459
0.32801846 0.32802620 0.32803696 0.32804535
0.32807191 0.32807646 0.32820372 0.32821083
0.32822275 0.32823107 0.32824089 0.32824400
0.32825388 0.32826504 0.32827681 0.32920455
0.32921047 0.32923049 0.32935638 0.32939893
0.32946263 0.32947619 0.32949111 0.32954316
0.32954932 0.32956731 0.32957447 0.32961165
0.32965434 0.32966009 0.32967235 0.32968474
0.32971014 0.32973018 0.32973892 0.32975116
0.32976348 0.32977336 0.32978350 0.32981585
0.32982553 0.32984937 0.33002764 0.33004369
0.33005257 0.33034313 0.33035652 0.33037118
0.33042963 0.33043238 0.33045864 0.33690322
0.33695998 0.33697325 0.33760118 0.33777958
0.33780292 0.33790421 0.33793260 0.33798850
0.33812777 0.33813837 0.33816771 0.33817739
0.33823914 0.33825042 0.33825724 0.33831455
0.33838693 0.33845707 0.33848076 0.33848670
0.33854985 0.33857815 0.33860770 0.33871061
0.33941410 0.33944523 0.33945412 0.33975509
0.33976254 0.33977122 0.33991462 0.33992913
0.33993763 0.33996450 0.33997888 0.33999486
0.33999977 0.34001367 0.34007694 0.34009344
0.34013082 0.34014225 0.34014534 0.34026217
0.34026791 0.34027496 0.34028059 0.35094625
0.35096854 0.35099096 0.35122414 0.35152884
0.35154577 0.35155499 0.35156058 0.35160418
0.35165662 0.35167136 0.35169939 0.35423793
0.35425097 0.35427238 0.35469359 0.35472951
0.35475270 0.35479071 0.35480068 0.35481311
0.35486167 0.35487821 0.35490663 0.35621930
0.35681796 0.35683420 0.35687204 0.35750749
0.35752972 0.35764371 0.35765292 0.35767121
0.35779725 0.35781083 0.35782770 0.35786571
0.35787414 0.35789900 0.35802148 0.35802667
0.35805395 0.35810629 0.35811574 0.35819458
0.35821123 0.35823829 0.35828097 0.35861900
0.35938301 0.35943683 0.35944682 0.36015390
0.36017661 0.36019917 0.36020848 0.36023657
0.36027449 0.36030347 0.36035607 0.36043594
0.36045556 0.36045690 0.36047916 0.36050772
0.36052048 0.36053132 0.36053732 0.36064739
0.36065615 0.36076765 0.36077515 0.36080359
0.36081158 0.36082590 0.36084299 0.36085935
0.36087067 0.36308293 0.36311802 0.36312691
0.36333294 0.36360487 0.36361862 0.36364564
0.36365868 0.36366304 0.36377961 0.36379060
0.36379185 0.36388335 0.36389192 0.36389619
0.36390576 0.36391329 0.36392166 0.36392702
0.36393349 0.36396026 0.36398271 0.36399032
0.36399621 0.36535440 0.36544065 0.36549775
0.36551415 0.36564498 0.36564741 0.36565882
0.36567052 0.36567877 0.36570674 0.36572755
0.36574461 0.36578927 0.36580225 0.36583814
0.36585502 0.36588159 0.36589139 0.36592501
0.36593664 0.36593722 0.36594492 0.36596200
0.36597520 0.37130728 0.37133676 0.37134088
0.37169839 0.37171139 0.37180125 0.37181788
0.37181971 0.37185131 0.37188703 0.37190036
0.37202468 0.38242366 0.38291837 0.38296747
0.38297837 0.38381210 0.38381909 0.38383196
0.38386733 0.38387945 0.38397258 0.38398887
0.38402865 0.38475049 0.38476883 0.38479014
0.38510313 0.38515327 0.38518129 0.38519812
0.38521179 0.38523654 0.38528850 0.38531271
0.38531624 0.39311682 0.39345524 0.39347645
0.39347963 0.39492989 0.39494077 0.39495460
0.39496494 0.39496821 0.39496899 0.39498568
0.39499387 0.39505636 0.39506010 0.39507293
0.39507464 0.39508210 0.39509301 0.39510179
0.39513052 0.39521869 0.39522699 0.39523632
0.39527467 0.39649108 0.39652136 0.39654805
0.39729008 0.39730144 0.39731004 0.39775504
0.39776067 0.39778280 0.39782092 0.39784361
0.39785070 0.39788567 0.39790510 0.39790753
0.39799312 0.39799466 0.39800317 0.39800823
0.39801598 0.39809039 0.39809802 0.39811315
0.39825014 0.40308210 0.40431718 0.40433047
0.40433661 0.40635075 0.40636341 0.40639151
0.40684884 0.40687521 0.40688385 0.40707431
0.40709008 0.40709684 0.40710513 0.40711612
0.40712916 0.40716692 0.40734662 0.40735965
0.40737597 0.40738710 0.40739376 0.40741057
0.40741746 0.40742334 0.40744494 0.40745847
0.40746619 0.40746797 0.40748121 0.40755400
0.40755994 0.40757120 0.40757928 0.40759611
0.40761323 0.40763230 0.40778781 0.40780649
0.40781648 0.40811859 0.40812630 0.40816738
0.40817868 0.40818778 0.40824016 0.40824798
0.40826468 0.40934747 0.40936587 0.40940682
0.40956305 0.40958736 0.40963169 0.40963981
0.40964452 0.40966297 0.40968343 0.40969739
0.40970921 0.40971836 0.40972956 0.40974049
0.40974581 0.40975253 0.40979482 0.40980454
0.40981010 0.40984154 0.40987345 0.40988981
0.40991096 0.41077713 0.41084122 0.41086547
0.41089699 0.41090835 0.41092025 0.41094920
0.41096059 0.41096885 0.41102654 0.41105495
0.41106853 0.41111204 0.41112518 0.41113501
0.41114636 0.41115191 0.41115647 0.41115880
0.41116610 0.41122354 0.41123736 0.41124425
0.41127310 0.41467436 0.41468852 0.41477509
0.41533612 0.41534512 0.41536501 0.41539189
0.41542418 0.41544618 0.41545160 0.41547538
0.41548466 0.41551871 0.41552534 0.41555504
0.41558778 0.41561921 0.41565927 0.41569511
0.41570740 0.41574174 0.41577494 0.41581531
0.41581962 0.41748256 0.41751452 0.41755103
0.41768460 0.41772491 0.41773185 0.41774377
0.41777807 0.41778537 0.41780195 0.41783115
0.41783421 0.41783977 0.41785517 0.41787790
0.41787942 0.41788954 0.41791416 0.41792874
0.41796151 0.41796770 0.41797977 0.41799106
0.41805456 0.43322745 0.43377704 0.43383098
0.43384493 0.43430516 0.43431954 0.43433178
0.43434462 0.43436738 0.43441088 0.43442117
0.43443979 0.45061663 0.45062408 0.45111179
0.45113564 0.45117287 0.45173531 0.45175533
0.45176379 0.45184563 0.45185100 0.45186820
0.45198999 0.45381079 0.45384561 0.45388271
0.45392601 0.45395165 0.45399801 0.45405746
0.45406498 0.45407808 0.45411147 0.45413445
0.45422287 0.45481366 0.45576770 0.45577171
0.45585857 0.45586981 0.45588124 0.45628340
0.45635919 0.45636678 0.45637311 0.45679313
0.45680707 0.45681499 0.45702322 0.46521771
0.46522593 0.46524136 0.46635387 0.46702344
0.46703590 0.46704688 0.46705688 0.46706193
0.46709152 0.46710053 0.46713993 0.46765723
0.46766471 0.46767777 0.46768543 0.46768962
0.46770057 0.46771502 0.46773043 0.46773502
0.46774599 0.46777291 0.46778325 0.47129230
0.47135930 0.47137459 0.47168673 0.47184323
0.47186990 0.47192062 0.47194617 0.47195171
0.47207009 0.47208704 0.47212325 0.47222162
0.47224996 0.47225792 0.47227192 0.47230720
0.47231612 0.47232540 0.47233932 0.47234104
0.47235911 0.47240507 0.47242999 0.47486747
0.47490173 0.47491495 0.47588792 0.47590772
0.47593543 0.47594061 0.47596360 0.47600981
0.47601741 0.47602679 0.47614820 0.48255200
0.48259791 0.48261332 0.48391126 0.48522753
0.48523125 0.48525455 0.48541209 0.48543344
0.48545424 0.48546430 0.48547731 0.48562808
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1.80619032 1.80620673 1.80622913 1.80624507
1.80625187 1.80628808 1.80633856 1.80635741
1.80639074 1.80648809 1.80672126 1.80683631
1.80685803 1.80948954 1.80950768 1.80957465
1.80960174 1.80963173 1.80967685 1.80978884
1.80979966 1.80980627 1.80998822 1.81002043
1.81011623 1.82555479 1.82562160 1.82566332
1.82566618 1.82571017 1.82577046 1.82588489
1.82593070 1.82600506 1.82613142 1.82617765
1.82625085 1.92798822 1.92805234 1.92807097
1.92813017 1.92820859 1.92827049 1.92841315
1.92842352 1.92853087 1.92905250 1.92911026
1.92922642 1.95731850 1.95738748 1.95756643
1.95795677 1.95804954 1.95806101 1.95812417
1.95815702 1.95822916 1.95842319 1.95855344
1.95865998 1.95877206 1.95878163 1.95896063
1.95909199 1.95913868 1.95953527 3.14759446
3.34002122 3.35869865 3.35870832 3.35873277
3.35917919 3.35918254 3.36837191 3.37353372
3.37360101 3.37365350 3.37446737 3.37452569
3.37460363 3.37467951 3.37561209 3.37567981
3.37570464 3.37579279 3.37583549 3.37591529
3.37594598 3.37596317 3.37600560 3.37603072
3.37603588 3.37606233 3.38087956 3.38278319
3.38285650 3.38295144 3.38759886 3.38768771
3.38780846 3.38787264 3.39144448 3.39152418
3.39157783 3.39160959 3.39232535 3.39241744
3.39252919 3.39255778 3.39259563 3.39261300
3.39262801 3.39264878 3.39275807 3.39276428
3.39277777 3.39279366 3.39280211 3.39284572
3.39285815 3.39288813 3.39372743 3.39398585
3.39406114 3.39408121 3.39452526 3.39459909
3.39463929 3.39466630 3.39473175 3.39475224
3.39508633 3.39508915 3.39511722 3.39512267
3.39515268 3.39517780 3.39533959 3.39534797
3.39538290 3.39540746 3.39542494 3.39547601
3.39548445 3.39548929 3.39558670 3.39560346
3.39560738 3.39567391 3.39569018 3.39576038
3.39576954 3.39582819 3.39583716 3.39584277
3.39585963 3.39586522 3.39588386 3.39589007
3.39590594 3.39591757 3.39593954 3.39596158
3.39596862 3.39598772 3.39601527 3.39602368
3.39606644 3.39609696 3.39610658 3.39612461
3.39614071 3.39614974 3.39623384 3.39626149
3.39901728 3.39904296 3.39909979 3.39911173
3.39967917 3.39969191 3.39972232 3.39974583
3.39975405 3.39976425 3.39983917 3.39985198
3.40132344 3.40194670 3.40200742 3.40205859
3.40469349 3.40685677 3.40693974 3.40697336
3.40699673 3.40723853 3.40727837 3.40733900
3.40756483 3.40756913 3.40781366 3.40782294
3.40786552 3.40798950 3.40803344 3.40813414
3.40817581 3.40833814 3.40836254 3.40838470
3.40842156 3.40844044 3.40844502 3.40848917
3.40850297 3.40851472 3.40854422 3.40859544
3.40862349 3.40864488 3.40868127 3.40975916
3.40979603 3.40984954 3.40988730 3.40994954
3.40995362 3.40996401 3.41000226 3.41005263
3.41013844 3.41015491 3.41017184 3.41053669
3.41053954 3.41057746 3.41062851 3.41067477
3.41068904 3.41078435 3.41079193 3.41080644
3.41081448 3.41084324 3.41088777 3.41093841
3.41095034 3.41098570 3.41104603 3.41105121
3.41108064 3.41111097 3.41111960 3.41112807
3.41114510 3.41115898 3.41116472 3.41122231
3.41124992 3.41126169 3.41126749 3.41127857
3.41128107 3.41129657 3.41130379 3.41131771
3.41134016 3.41135765 3.41136886 3.41137106
3.41138148 3.41139441 3.41139991 3.41141327
3.41143077 3.41145346 3.41156012 3.41162880
3.41167924 3.41177443 3.41183880 3.41185614
3.41186194 3.41187343 3.41188640 3.41190225
3.41193000 3.41195199 3.41199575 3.41199865
3.41205112 3.41218364 3.41220235 3.41222618
3.41241787 3.41243214 3.41244859 3.41246099
3.41246528 3.41247697 3.41248393 3.41249192
3.41250945 3.41254055 3.41254464 3.41256468
3.41265057 3.41266263 3.41267322 3.41267880
3.41268594 3.41270161 3.41308887 3.41332834
3.41338558 3.41341485 3.41341973 3.41347472
3.41347784 3.41349660 3.41352754 3.41354402
3.41441115 3.41449686 3.41452007 3.41457082
3.41462766 3.41468247 3.41470723 3.41481902
3.41489374 3.41503389 3.41509904 3.41511328
3.41514199 3.41517050 3.41518989 3.41522433
3.41523449 3.41524014 3.41525375 3.41528734
3.41532983 3.41537526 3.41538001 3.41540585
3.41560670 3.41570173 3.41573608 3.41576971
3.41577742 3.41580205 3.41583183 3.41586639
3.41617259 3.41619224 3.41622381 3.41624560
3.41626563 3.41630101 3.41633631 3.41635249
3.41636432 3.41643212 3.41645526 3.41647047
3.41651562 3.41655091 3.41657738 3.41658539
3.41659602 3.41660966 3.41663786 3.41665712
3.41668726 3.41669949 3.41670681 3.41672206
3.41674598 3.41678316 3.41679306 3.41682985
3.41687880 3.41689444 3.41711140 3.41730102
3.41731917 3.41732972 3.41749336 3.41755283
3.41759524 3.41765418 3.41766020 3.41791019
3.41792119 3.41797501 3.41834205 3.41837141
3.41839125 3.41845831 3.41848445 3.41849973
3.41854327 3.41855936 3.41857220 3.41857784
3.41858096 3.41858710 3.41860413 3.41861637
3.41862144 3.41862955 3.41867535 3.41877591
3.41878669 3.41879285 3.41880653 3.41881986
3.41883409 3.41883926 3.41886337 3.41888749
3.41893617 3.41896123 3.41897364 3.41898670
3.41908513 3.41913102 3.41917504 3.41918764
3.41920000 3.41921187 3.41924865 3.41925210
3.41925962 3.41933574 3.41935517 3.41939128
3.41940427 3.41940865 3.41941237 3.41942534
3.41946127 3.41947745 3.41948725 3.41950663
3.41952232 3.41953146 3.41954150 3.41963139
3.41972659 3.41976953 3.41978523 3.41979761
3.41984781 3.41985114 3.41987284 3.41989023
3.41991699 3.41992779 3.41995335 3.41996130
3.41997329 3.41998283 3.42001030 3.42002394
3.42004476 3.42008073 3.42018341 3.42021161
3.42022240 3.42024963 3.42026228 3.42026766
3.42036540 3.42037272 3.42039172 3.42040237
3.42041729 3.42044590 3.42046921 3.42047063
3.42048556 3.42049668 3.42050717 3.42051603
3.42060226 3.42064181 3.42064646 3.42065691
3.42066723 3.42069923 3.42116199 3.42123321
3.42124310 3.42125751 3.42131595 3.42135531
3.42136329 3.42139898 3.42140507 3.42142762
3.42145623 3.42147792 3.42162091 3.42163479
3.42164483 3.42165838 3.42167404 3.42176750
3.42179273 3.42180222 3.42183098 3.42185963
3.42187977 3.42189144 3.42189428 3.42192296
3.42195640 3.42198039 3.42199115 3.42201344
3.42217717 3.42219244 3.42220502 3.42222466
3.42223689 3.42225050 3.42225367 3.42225632
3.42227055 3.42229331 3.42229958 3.42230251
3.42230743 3.42231556 3.42232873 3.42233480
3.42233688 3.42234402 3.42234915 3.42236215
3.42236620 3.42237011 3.42237544 3.42238241
3.42239868 3.42240896 3.42242255 3.42243239
3.42243469 3.42245134 3.42245928 3.42246873
3.42248366 3.42248633 3.42251246 3.42253814
3.42275350 3.42276397 3.42277494 3.42278701
3.42279364 3.42280434 3.42280971 3.42281469
3.42281671 3.42283193 3.42285129 3.42285300
3.42340226 3.42342053 3.42342292 3.42344777
3.42346066 3.42346676 3.47511323
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21495451 0.21622632 0.21630925 0.21634305
0.21647488 0.21652573 0.21987089 0.22012338
0.22035836 0.22036682 0.22042478 0.22043979
0.23353101 0.23513938 0.23515203 0.23515483
0.23563819 0.23565274 0.23679485 0.23785104
0.23787832 0.23789699 0.23810797 0.23814960
0.23830987 0.23833682 0.23838201 0.23846202
0.23847685 0.23849010 0.24453317 0.24851785
0.24856083 0.24857656 0.24958088 0.24960856
0.24961542 0.24976243 0.24980509 0.24985720
0.25014589 0.25017471 0.25018183 0.25022732
0.25026094 0.25027886 0.25029432 0.25031217
0.25032425 0.25034201 0.25035117 0.25035662
0.25036772 0.25037789 0.25040242 0.25043210
0.25045302 0.25049658 0.25269447 0.25285741
0.25286625 0.25288684 0.25290257 0.25292935
0.26013964 0.26295195 0.26301565 0.26306852
0.26511278 0.26518034 0.26555046 0.26559037
0.26561246 0.26603781 0.26605332 0.26609116
0.26610775 0.26613538 0.26616248 0.26617681
0.26619868 0.26621449 0.26644449 0.26644914
0.26645391 0.26647156 0.26647725 0.26648400
0.26653760 0.26710713 0.26710899 0.26712318
0.26725731 0.26751986 0.26756658 0.26761527
0.26762536 0.26764800 0.26773185 0.26778391
0.26780195 0.26783136 0.26787230 0.26788938
0.26791391 0.26792722 0.26793195 0.26794011
0.26797051 0.26800809 0.26801707 0.26802914
0.26804585 0.26805387 0.26807304 0.26810491
0.26815388 0.26816225 0.26816800 0.26818198
0.26819089 0.26820847 0.26823124 0.26825058
0.26825639 0.26826258 0.27349034 0.27539292
0.27542401 0.27544021 0.27663393 0.27665145
0.27668375 0.27670268 0.27688035 0.27690031
0.27695662 0.27696997 0.27698675 0.27705101
0.27706897 0.27709281 0.27709738 0.27710275
0.27712729 0.27715087 0.27718453 0.27719713
0.27720497 0.27724435 0.27866078 0.27927083
0.27929117 0.27935552 0.28003930 0.28007960
0.28012581 0.28022411 0.28024987 0.28026607
0.28027101 0.28029733 0.28032084 0.28036080
0.28038449 0.28042918 0.28046014 0.28047395
0.28052644 0.28053149 0.28055158 0.28056717
0.28057946 0.28060725 0.28294981 0.28296668
0.28299351 0.28342379 0.28386115 0.28386622
0.28409105 0.28409946 0.28414863 0.28420472
0.28423532 0.28423693 0.28425607 0.28427148
0.28428423 0.28431098 0.28431582 0.28432270
0.28433881 0.28434309 0.28435632 0.28436978
0.28438318 0.28439542 0.28440029 0.28442125
0.28444895 0.28445813 0.28452519 0.28455914
0.28456407 0.28457759 0.28459688 0.28461032
0.28463510 0.28465695 0.28781809 0.28784302
0.28788317 0.29345824 0.29429230 0.29435962
0.29437383 0.29482350 0.29484693 0.29525516
0.29530342 0.29531829 0.29539609 0.29539940
0.29543039 0.29546300 0.29546777 0.29549551
0.29553605 0.29554680 0.29556735 0.29578233
0.29578854 0.29580896 0.29581161 0.29582650
0.29586247 0.29916838 0.29928870 0.29930057
0.29932937 0.30025145 0.30027476 0.30029838
0.30033662 0.30035962 0.30050292 0.30051555
0.30052973 0.30056846 0.30057247 0.30060484
0.30075355 0.30076134 0.30077776 0.30078596
0.30082570 0.30083617 0.30085687 0.30086004
0.30087686 0.30347621 0.30374693 0.30376916
0.30379569 0.30533034 0.30534463 0.30534993
0.30565785 0.30566939 0.30568225 0.30571671
0.30573505 0.30653878 0.30666993 0.30667952
0.30668781 0.30711109 0.30712831 0.30716134
0.30724331 0.30725504 0.30735824 0.30736501
0.30736642 0.30738590 0.30739251 0.30739888
0.30743694 0.30744392 0.30744741 0.30746506
0.30747577 0.30759796 0.30762735 0.30764177
0.30766344 0.30824633 0.30825320 0.30826989
0.30879734 0.30880101 0.30902822 0.30904411
0.30905748 0.30925340 0.30926839 0.30929192
0.30946425 0.31067019 0.31071103 0.31072966
0.31108151 0.31110768 0.31112746 0.31122519
0.31123164 0.31126363 0.31132368 0.31133262
0.31134732 0.31136592 0.31138113 0.31140468
0.31144666 0.31146787 0.31150267 0.31150374
0.31154328 0.31157828 0.31159286 0.31161161
0.31165168 0.31643392 0.31647436 0.31649506
0.31678846 0.31720242 0.31721797 0.31722203
0.31734857 0.31768566 0.31769779 0.31770739
0.31771332 0.31771509 0.31773782 0.31775429
0.31776539 0.31779417 0.31780214 0.31797535
0.31798712 0.31801444 0.31808239 0.31809683
0.31815377 0.31820087 0.31821197 0.31893546
0.32219711 0.32224045 0.32225359 0.32341886
0.32343017 0.32344164 0.32345841 0.32346894
0.32347856 0.32348743 0.32350755 0.32356893
0.32358183 0.32359143 0.32362054 0.32365050
0.32623278 0.32678488 0.32681718 0.32683442
0.32798333 0.32798832 0.32801665 0.32808988
0.32810472 0.32811018 0.32813288 0.32813839
0.32814709 0.32814953 0.32817288 0.32829004
0.32830389 0.32831635 0.32832342 0.32832734
0.32834057 0.32834882 0.32836147 0.32837281
0.32930197 0.32930531 0.32932428 0.32944362
0.32949863 0.32957937 0.32959428 0.32960260
0.32963193 0.32964116 0.32966159 0.32967741
0.32970644 0.32973966 0.32975253 0.32976721
0.32978866 0.32980489 0.32982375 0.32982774
0.32984733 0.32984962 0.32985734 0.32986351
0.32990195 0.32991855 0.32994312 0.33010866
0.33012682 0.33013493 0.33042394 0.33043768
0.33045300 0.33050967 0.33051146 0.33053017
0.33701027 0.33705716 0.33706833 0.33767194
0.33787383 0.33790439 0.33799225 0.33802491
0.33807854 0.33822044 0.33822897 0.33825506
0.33827115 0.33832909 0.33834597 0.33835566
0.33841579 0.33847386 0.33855923 0.33856926
0.33859709 0.33864200 0.33867294 0.33869624
0.33879548 0.33952405 0.33955335 0.33956608
0.33985627 0.33986414 0.33986734 0.33999222
0.34000396 0.34000858 0.34003186 0.34005407
0.34008160 0.34009322 0.34010038 0.34017352
0.34018659 0.34022360 0.34023174 0.34023870
0.34033664 0.34034504 0.34035530 0.34037357
0.35108749 0.35109169 0.35113946 0.35139659
0.35162925 0.35164384 0.35165993 0.35167727
0.35170031 0.35173882 0.35176827 0.35178027
0.35435403 0.35438227 0.35440224 0.35481864
0.35485433 0.35487116 0.35489996 0.35490335
0.35492273 0.35496381 0.35497806 0.35500521
0.35632848 0.35693515 0.35694201 0.35698151
0.35762363 0.35764454 0.35776174 0.35778087
0.35779763 0.35791465 0.35792489 0.35794445
0.35796583 0.35798210 0.35799254 0.35811881
0.35812974 0.35815707 0.35821091 0.35822307
0.35830069 0.35831323 0.35833836 0.35837705
0.35870677 0.35947545 0.35952012 0.35954126
0.36024171 0.36026045 0.36028629 0.36028983
0.36032515 0.36035485 0.36038079 0.36043050
0.36052516 0.36053039 0.36055039 0.36056337
0.36058006 0.36059150 0.36060591 0.36061863
0.36071391 0.36073135 0.36085256 0.36085786
0.36088385 0.36090076 0.36091454 0.36093196
0.36094566 0.36095890 0.36318819 0.36324430
0.36325515 0.36348666 0.36370607 0.36372564
0.36374169 0.36375194 0.36376607 0.36385379
0.36387267 0.36389517 0.36397897 0.36398426
0.36399845 0.36400780 0.36401877 0.36403079
0.36404170 0.36404472 0.36405674 0.36406493
0.36407826 0.36408046 0.36547759 0.36554839
0.36560484 0.36561178 0.36574988 0.36575677
0.36576156 0.36577970 0.36578576 0.36580623
0.36582137 0.36583821 0.36589374 0.36590753
0.36594642 0.36596822 0.36598286 0.36599508
0.36602378 0.36602549 0.36603883 0.36604222
0.36605200 0.36607260 0.37140827 0.37143217
0.37143578 0.37179351 0.37180026 0.37189072
0.37190158 0.37190840 0.37195108 0.37198019
0.37198724 0.37211548 0.38255282 0.38302323
0.38305322 0.38306848 0.38390093 0.38391816
0.38392772 0.38396322 0.38398036 0.38407043
0.38408846 0.38411465 0.38484992 0.38487103
0.38489071 0.38519064 0.38524417 0.38526957
0.38528747 0.38530255 0.38532436 0.38537176
0.38540426 0.38541418 0.39324864 0.39355107
0.39357207 0.39357823 0.39503250 0.39505346
0.39505677 0.39506049 0.39506468 0.39506947
0.39507812 0.39508570 0.39514887 0.39515229
0.39516658 0.39518025 0.39519041 0.39519787
0.39520691 0.39522958 0.39530895 0.39532847
0.39533990 0.39534086 0.39661365 0.39664016
0.39665643 0.39737855 0.39738514 0.39740636
0.39783673 0.39784210 0.39786039 0.39791666
0.39793138 0.39793953 0.39796278 0.39796621
0.39797369 0.39806126 0.39806417 0.39806958
0.39808097 0.39809770 0.39818456 0.39819037
0.39820704 0.39831966 0.40319495 0.40441509
0.40441887 0.40443433 0.40644561 0.40645009
0.40648948 0.40694504 0.40696601 0.40697440
0.40717324 0.40718406 0.40718610 0.40719763
0.40720673 0.40722746 0.40726548 0.40742527
0.40742543 0.40746785 0.40747408 0.40748281
0.40749127 0.40749862 0.40751019 0.40752309
0.40753802 0.40754913 0.40755560 0.40757430
0.40762966 0.40765494 0.40765533 0.40766044
0.40767678 0.40769285 0.40772505 0.40786301
0.40788245 0.40789347 0.40819630 0.40820102
0.40824082 0.40824876 0.40826210 0.40831209
0.40832017 0.40833766 0.40943152 0.40947074
0.40948072 0.40966512 0.40967992 0.40971016
0.40972872 0.40974187 0.40975294 0.40975876
0.40978033 0.40979237 0.40979669 0.40981104
0.40982211 0.40982798 0.40983916 0.40986828
0.40988084 0.40989334 0.40992892 0.40995604
0.40996512 0.40997937 0.41088241 0.41094821
0.41096940 0.41099191 0.41100931 0.41102194
0.41104885 0.41106095 0.41106896 0.41112544
0.41114301 0.41116794 0.41121073 0.41121354
0.41122747 0.41123665 0.41123984 0.41124643
0.41125561 0.41125922 0.41131291 0.41133300
0.41133723 0.41136341 0.41477038 0.41479277
0.41489377 0.41541313 0.41543002 0.41546292
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1.73299322 1.73300882 1.73305011 1.73310975
1.73318256 1.73322394 1.73331807 1.73336320
1.73342879 1.73348837 1.73353311 1.73360055
1.73368301 1.73369152 1.74692891 1.74921126
1.74922633 1.74935848 1.74946093 1.74957833
1.74964024 1.75035471 1.75041049 1.75046772
1.75051544 1.75065814 1.75071397 1.75074678
1.75083787 1.75129152 1.75133134 1.75135651
1.75136272 1.75142160 1.75144197 1.75146656
1.75148215 1.75152180 1.75156629 1.75159600
1.75163662 1.75166258 1.75172753 1.75174048
1.75176521 1.75180166 1.75182607 1.75184702
1.75189847 1.75191034 1.75194629 1.75196796
1.75200951 1.75206376 1.75209530 1.75218196
1.75222310 1.75255560 1.75258782 1.75329203
1.75339155 1.75352556 1.76580399 1.76583727
1.76589100 1.76593781 1.76598744 1.76607966
1.76612397 1.76616304 1.76626591 1.76644263
1.76651943 1.76655743 1.76662048 1.76684857
1.76687203 1.76688471 1.76692813 1.76695970
1.76702293 1.76720951 1.76724748 1.76766501
1.76771259 1.76774535 1.77494961 1.77497161
1.77506140 1.77514118 1.77517072 1.77534036
1.77541746 1.77546510 1.77549300 1.77555579
1.77557721 1.77565266 1.77572491 1.77583346
1.77589368 1.77596286 1.77601253 1.77603314
1.77607792 1.77611780 1.77616282 1.77722706
1.77729130 1.77735268 1.78702949 1.78710301
1.78710636 1.78712991 1.78717425 1.78746079
1.78749529 1.78749915 1.78761985 1.78764381
1.78765274 1.78770177 1.78773722 1.78780306
1.78788335 1.78792816 1.78795316 1.78799954
1.78801612 1.78802379 1.78807480 1.78828126
1.78833483 1.78835445 1.79185219 1.79294156
1.79299801 1.79304016 1.79334536 1.79339654
1.79340720 1.79342391 1.79344460 1.79349751
1.79352637 1.79355883 1.80557763 1.80561790
1.80569075 1.80573841 1.80577973 1.80609075
1.80609691 1.80614609 1.80621455 1.80623348
1.80628904 1.80630632 1.80632591 1.80633871
1.80636494 1.80636821 1.80639508 1.80644665
1.80646840 1.80650728 1.80659007 1.80684569
1.80697104 1.80697981 1.80956543 1.80958622
1.80966484 1.80970686 1.80976223 1.80982023
1.80988337 1.80990672 1.80991856 1.81011930
1.81015130 1.81027335 1.82564844 1.82572145
1.82575650 1.82575820 1.82580015 1.82586176
1.82597550 1.82602214 1.82609482 1.82622915
1.82627971 1.82635074 1.92808950 1.92815700
1.92817600 1.92823158 1.92830856 1.92836931
1.92851867 1.92852410 1.92863572 1.92915556
1.92920761 1.92933302 1.95742468 1.95750716
1.95767557 1.95803764 1.95815140 1.95815959
1.95825664 1.95827593 1.95833219 1.95852482
1.95864889 1.95876118 1.95888597 1.95888767
1.95906959 1.95922214 1.95933479 1.95968866
3.14768441 3.34010594 3.35871981 3.35873009
3.35875549 3.35919936 3.35920309 3.36840454
3.37355962 3.37362961 3.37368224 3.37448985
3.37454720 3.37462680 3.37470395 3.37562644
3.37569490 3.37571973 3.37580911 3.37585227
3.37593256 3.37596431 3.37598219 3.37602531
3.37605079 3.37605557 3.37608249 3.38091188
3.38280509 3.38288007 3.38298430 3.38762587
3.38771452 3.38785189 3.38792507 3.39147003
3.39154254 3.39160191 3.39163589 3.39234372
3.39244663 3.39255226 3.39257985 3.39261894
3.39263231 3.39265369 3.39267207 3.39277440
3.39278173 3.39279327 3.39281092 3.39282115
3.39286617 3.39288151 3.39291110 3.39375242
3.39400320 3.39407978 3.39409706 3.39454521
3.39461850 3.39466075 3.39468332 3.39474824
3.39476975 3.39510350 3.39510696 3.39513752
3.39513863 3.39516845 3.39519778 3.39536075
3.39537012 3.39540415 3.39542888 3.39544388
3.39549337 3.39550046 3.39550584 3.39560588
3.39562419 3.39562477 3.39568893 3.39570642
3.39577749 3.39578582 3.39584407 3.39585368
3.39586186 3.39587594 3.39588666 3.39590313
3.39590877 3.39592469 3.39593728 3.39595971
3.39597954 3.39598729 3.39600496 3.39603846
3.39604869 3.39608695 3.39611260 3.39612659
3.39614284 3.39616259 3.39616781 3.39625545
3.39628578 3.39903759 3.39906504 3.39912160
3.39913932 3.39969592 3.39970837 3.39973940
3.39976444 3.39977141 3.39978239 3.39986179
3.39987420 3.40135338 3.40197153 3.40204069
3.40209974 3.40471205 3.40688116 3.40696218
3.40699487 3.40701791 3.40725935 3.40730398
3.40735967 3.40758364 3.40758791 3.40783391
3.40784131 3.40789320 3.40800604 3.40805979
3.40815190 3.40820281 3.40835177 3.40838163
3.40840553 3.40844205 3.40846351 3.40846677
3.40851250 3.40852812 3.40853819 3.40856652
3.40861506 3.40864581 3.40866569 3.40869515
3.40978045 3.40981885 3.40987066 3.40990379
3.40997540 3.40997701 3.40998356 3.41002155
3.41007343 3.41015082 3.41017023 3.41018803
3.41055540 3.41056047 3.41059864 3.41064397
3.41070293 3.41070985 3.41080402 3.41081117
3.41082234 3.41083453 3.41086817 3.41091023
3.41095981 3.41097425 3.41100451 3.41106442
3.41107056 3.41110216 3.41112930 3.41114282
3.41114790 3.41116416 3.41117963 3.41118450
3.41124280 3.41126871 3.41127979 3.41128833
3.41129659 3.41130011 3.41131489 3.41132245
3.41133544 3.41135637 3.41137165 3.41138263
3.41138518 3.41139974 3.41141476 3.41142443
3.41143385 3.41144849 3.41147044 3.41157520
3.41164483 3.41169618 3.41179170 3.41185804
3.41187366 3.41188034 3.41189286 3.41190654
3.41192186 3.41194959 3.41197176 3.41201328
3.41201955 3.41207114 3.41220526 3.41221961
3.41225144 3.41243431 3.41244839 3.41246490
3.41247524 3.41248147 3.41249112 3.41250128
3.41251106 3.41252461 3.41255696 3.41256420
3.41258634 3.41266578 3.41267975 3.41268959
3.41270331 3.41270638 3.41271837 3.41311118
3.41334931 3.41340480 3.41343498 3.41343899
3.41349038 3.41349895 3.41351150 3.41354708
3.41355961 3.41443410 3.41451471 3.41454355
3.41459710 3.41464760 3.41469881 3.41472813
3.41483143 3.41492229 3.41505868 3.41512049
3.41513207 3.41516777 3.41518719 3.41520784
3.41524127 3.41525271 3.41526440 3.41527354
3.41530891 3.41535584 3.41539247 3.41540794
3.41543964 3.41562192 3.41572502 3.41575491
3.41578465 3.41579838 3.41582558 3.41585036
3.41588460 3.41619630 3.41621011 3.41624013
3.41626082 3.41627875 3.41631682 3.41635376
3.41637108 3.41638764 3.41645006 3.41647705
3.41649242 3.41653725 3.41656997 3.41659901
3.41660675 3.41661293 3.41662862 3.41665286
3.41667809 3.41670330 3.41671268 3.41672315
3.41673874 3.41676327 3.41680083 3.41681273
3.41684931 3.41690135 3.41690915 3.41713201
3.41732018 3.41734044 3.41734999 3.41750514
3.41757346 3.41762093 3.41767718 3.41768449
3.41793480 3.41794236 3.41799933 3.41835801
3.41838847 3.41841131 3.41847305 3.41850124
3.41851736 3.41856383 3.41857708 3.41859027
3.41859851 3.41860050 3.41860546 3.41862416
3.41863471 3.41864320 3.41865045 3.41869885
3.41879647 3.41880462 3.41881239 3.41882418
3.41883705 3.41885215 3.41885891 3.41888364
3.41890378 3.41895335 3.41897449 3.41898930
3.41900367 3.41910577 3.41915210 3.41919669
3.41920742 3.41921980 3.41923152 3.41926593
3.41927141 3.41928217 3.41935511 3.41937281
3.41940749 3.41941950 3.41942681 3.41943341
3.41944643 3.41947932 3.41949522 3.41950595
3.41952848 3.41954157 3.41955245 3.41956114
3.41964590 3.41974732 3.41978620 3.41980505
3.41981627 3.41986583 3.41987002 3.41988973
3.41990768 3.41993269 3.41994351 3.41997083
3.41997940 3.41999006 3.41999975 3.42002634
3.42004278 3.42006450 3.42009522 3.42020165
3.42023290 3.42024311 3.42026523 3.42027813
3.42028413 3.42038161 3.42038989 3.42041173
3.42041853 3.42043309 3.42046464 3.42048593
3.42048910 3.42050282 3.42051464 3.42052859
3.42053499 3.42062149 3.42066407 3.42066681
3.42067383 3.42068024 3.42071882 3.42118597
3.42125066 3.42126001 3.42127284 3.42133754
3.42137825 3.42138157 3.42141784 3.42142324
3.42144567 3.42147644 3.42150083 3.42164045
3.42165198 3.42165947 3.42167838 3.42169271
3.42178762 3.42180933 3.42182159 3.42184838
3.42187595 3.42189625 3.42190620 3.42191721
3.42193895 3.42197320 3.42200147 3.42201062
3.42203015 3.42219349 3.42220638 3.42221959
3.42223886 3.42225485 3.42226720 3.42227162
3.42227862 3.42228662 3.42230976 3.42231535
3.42231620 3.42232245 3.42233153 3.42234768
3.42234938 3.42235646 3.42236141 3.42236507
3.42237920 3.42238377 3.42238717 3.42239171
3.42239955 3.42241676 3.42242723 3.42244226
3.42244814 3.42245135 3.42246844 3.42247576
3.42248471 3.42250171 3.42250381 3.42253271
3.42256180 3.42276697 3.42277829 3.42279210
3.42280221 3.42281062 3.42281840 3.42282323
3.42283544 3.42284273 3.42285139 3.42286720
3.42287796 3.42341264 3.42343619 3.42343933
3.42346244 3.42347681 3.42349824 3.47534350
HOMO - LUMO gap [eV] : -0.006843
HOMO - LUMO gap [eV] : 0.612903
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.062530508157806
-------- Informations at step = 3 ------------
Optimization Method = LBFGS
Total Energy = -2018.0625305082
Real energy change = -0.0013305855
Decrease in energy = YES
Used time = 111.421
Convergence check :
Max. step size = 0.0000010044
Conv. limit for step size = 0.0010000000
Convergence in step size = YES
RMS step size = 0.0000001662
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = YES
Max. gradient = 0.0013850574
Conv. limit for gradients = 0.0001500000
Conv. for gradients = NO
RMS gradient = 0.0002306917
Conv. limit for RMS grad. = 0.0001000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002094 -2018.0614426030 -2.02E+03
2 OT DIIS 0.15E+00 2.4 0.00001636 -2018.0622389375 -7.96E-04
3 OT DIIS 0.15E+00 2.5 0.00000717 -2018.0635206400 -1.28E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78925658067101
Hartree energy: 2749.49271471845714
Exchange-correlation energy: -617.11050117565469
Total energy: -2018.06352064004682
outer SCF iter = 1 RMS gradient = 0.72E-05 energy = -2018.0635206400
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.1575759225
Ideal and single determinant S**2 : 0.750000 0.752571
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.482808 2.480985 0.036207 0.001824
2 Si 2 2.003329 1.998439 -0.001768 0.004891
3 Si 2 2.002215 1.999271 -0.001486 0.002945
4 Si 2 2.003556 1.998326 -0.001881 0.005230
5 Si 2 2.002753 2.000775 -0.003527 0.001978
6 Si 2 2.003262 1.999902 -0.003164 0.003360
7 Si 2 2.003163 2.000571 -0.003734 0.002592
8 Si 2 2.000822 1.998802 0.000376 0.002020
9 Si 2 2.001226 1.999299 -0.000526 0.001927
10 Si 2 2.001457 1.998795 -0.000252 0.002661
11 Si 2 2.000417 1.999456 0.000126 0.000961
12 Si 2 2.001528 1.998564 -0.000092 0.002964
13 Si 2 2.000551 1.999203 0.000247 0.001348
14 Si 2 2.001338 1.999025 -0.000363 0.002313
15 Si 2 2.001772 1.999223 -0.000995 0.002549
16 Si 2 2.000460 1.999243 0.000297 0.001218
17 Si 2 2.000482 1.999654 -0.000137 0.000828
18 Si 2 2.001490 1.998540 -0.000030 0.002950
19 Si 2 2.000611 1.999559 -0.000171 0.001052
20 Si 2 2.001725 1.998826 -0.000551 0.002900
21 Si 2 2.000295 1.999213 0.000492 0.001083
22 Si 2 2.001146 1.999167 -0.000314 0.001979
23 Si 2 2.000977 1.999102 -0.000079 0.001874
24 Si 2 2.000803 1.999962 -0.000765 0.000841
25 Si 2 2.001666 1.999348 -0.001014 0.002319
26 Si 2 1.993361 1.984598 0.022040 0.008763
27 Si 2 1.999946 1.999086 0.000968 0.000860
28 Si 2 2.002052 1.998032 -0.000085 0.004020
29 Si 2 2.003064 2.000354 -0.003418 0.002710
30 Si 2 2.004185 1.999664 -0.003849 0.004521
31 Si 2 2.001290 1.998751 -0.000041 0.002540
32 Si 2 2.000996 1.998833 0.000171 0.002163
33 Si 2 2.000883 1.999586 -0.000469 0.001298
34 Si 2 2.002105 1.998244 -0.000349 0.003861
35 Si 2 2.000980 1.998880 0.000139 0.002100
36 Si 2 2.002071 1.998385 -0.000456 0.003686
37 Si 2 2.000482 1.999688 -0.000169 0.000794
38 Si 2 2.001432 1.998745 -0.000177 0.002688
39 Si 2 2.000931 1.999400 -0.000331 0.001531
40 Si 2 2.000763 1.999167 0.000070 0.001595
41 Si 2 2.000833 1.998421 0.000746 0.002411
42 Si 2 2.001598 1.998790 -0.000388 0.002809
43 Si 2 2.000460 1.999684 -0.000144 0.000776
44 Si 2 2.001431 1.998588 -0.000019 0.002843
45 Si 2 2.000556 1.998982 0.000462 0.001574
46 Si 2 2.001182 1.999118 -0.000300 0.002064
47 Si 2 2.001305 1.999223 -0.000528 0.002082
48 Si 2 2.000383 1.999544 0.000072 0.000839
49 Si 2 2.000291 1.999905 -0.000195 0.000386
50 Si 2 2.001530 1.998423 0.000047 0.003106
51 Si 2 2.000586 1.999383 0.000031 0.001203
52 Si 2 2.001800 1.998468 -0.000267 0.003332
53 Si 2 2.000196 1.999186 0.000618 0.001010
54 Si 2 2.000655 1.999275 0.000071 0.001380
55 Si 2 2.000722 1.999431 -0.000153 0.001291
56 Si 2 2.000433 1.999816 -0.000249 0.000617
57 Si 2 2.000645 1.998812 0.000543 0.001833
58 Si 2 2.001941 1.998394 -0.000335 0.003547
59 Si 2 2.000447 1.999591 -0.000038 0.000857
60 Si 2 2.001474 1.998943 -0.000417 0.002532
61 Si 2 2.000749 1.999363 -0.000112 0.001386
62 Si 2 2.000962 1.998569 0.000468 0.002393
63 Si 2 2.001140 1.999068 -0.000208 0.002071
64 Si 2 2.000822 1.999560 -0.000382 0.001262
65 Si 2 2.000344 1.999204 0.000451 0.001140
66 Si 2 2.001873 1.998651 -0.000524 0.003222
67 Si 2 2.001093 1.998969 -0.000063 0.002124
68 Si 2 2.002721 1.998155 -0.000876 0.004565
69 Si 2 2.000503 1.999684 -0.000187 0.000818
70 Si 2 2.000745 1.998896 0.000359 0.001850
71 Si 2 2.001066 1.999282 -0.000348 0.001784
72 Si 2 2.001209 1.999321 -0.000530 0.001888
73 Si 2 2.000677 1.999277 0.000045 0.001400
74 Si 2 2.001765 1.998615 -0.000379 0.003150
75 Si 2 2.000368 1.999737 -0.000105 0.000631
76 Si 2 2.001748 1.998313 -0.000061 0.003435
77 Si 2 2.000398 1.999321 0.000281 0.001077
78 Si 2 2.000980 1.999218 -0.000198 0.001761
79 Si 2 2.001023 1.999150 -0.000172 0.001873
80 Si 2 2.000538 1.999440 0.000022 0.001098
81 Si 2 2.000439 1.999617 -0.000056 0.000822
82 Si 2 2.001587 1.998613 -0.000199 0.002974
83 Si 2 2.000487 1.999342 0.000172 0.001145
84 Si 2 2.001839 1.998559 -0.000397 0.003280
85 Si 2 2.000358 1.999231 0.000411 0.001128
86 Si 2 2.000719 1.999439 -0.000159 0.001280
87 Si 2 2.000705 1.999167 0.000128 0.001539
88 Si 2 2.000584 1.999682 -0.000266 0.000902
89 Si 2 2.000760 1.999382 -0.000142 0.001378
90 Si 2 2.001890 1.998346 -0.000235 0.003544
91 Si 2 2.000136 1.999157 0.000707 0.000979
92 Si 2 2.001709 1.998535 -0.000244 0.003174
93 Si 2 2.000800 1.999435 -0.000234 0.001365
94 Si 2 2.001133 1.998856 0.000011 0.002277
95 Si 2 2.001421 1.998951 -0.000372 0.002470
96 Si 2 2.001222 1.999022 -0.000244 0.002200
97 Si 2 2.000692 1.999047 0.000261 0.001645
98 Si 2 2.002608 1.997515 -0.000123 0.005093
99 Si 2 2.002074 1.997574 0.000352 0.004500
100 Si 2 1.999850 1.981754 0.018396 0.018096
101 Si 2 2.002637 2.000890 -0.003527 0.001747
102 Si 2 2.000651 1.998849 0.000500 0.001801
103 Si 2 2.003745 2.000127 -0.003871 0.003618
104 Si 2 2.000772 1.997758 0.001470 0.003015
105 Si 2 2.000616 1.998150 0.001233 0.002466
106 Si 2 2.001727 1.998791 -0.000518 0.002937
107 Si 2 2.000848 1.999901 -0.000749 0.000947
108 Si 2 2.001816 1.998831 -0.000647 0.002985
109 Si 2 2.000615 1.999380 0.000005 0.001234
110 Si 2 2.000883 1.999252 -0.000135 0.001632
111 Si 2 2.001119 1.998786 0.000095 0.002333
112 Si 2 2.000414 1.999255 0.000331 0.001160
113 Si 2 2.000331 1.999702 -0.000033 0.000630
114 Si 2 2.001781 1.998016 0.000203 0.003765
115 Si 2 2.000708 1.999335 -0.000043 0.001374
116 Si 2 2.001701 1.998752 -0.000453 0.002949
117 Si 2 2.000404 1.999486 0.000110 0.000918
118 Si 2 2.000971 1.999454 -0.000425 0.001518
119 Si 2 2.000875 1.998877 0.000248 0.001998
120 Si 2 2.000412 1.999455 0.000133 0.000957
121 Si 2 2.001002 1.998231 0.000766 0.002771
122 Si 2 2.003427 1.997792 -0.001219 0.005635
123 Si 2 2.000453 1.999134 0.000412 0.001319
124 Si 2 2.002598 1.998962 -0.001560 0.003636
125 Si 2 2.003452 2.000313 -0.003764 0.003139
126 Si 2 2.002060 1.998885 -0.000945 0.003176
127 Si 2 2.001907 1.998870 -0.000777 0.003037
128 Si 2 2.002101 1.999466 -0.001567 0.002634
129 Si 2 2.002343 1.998939 -0.001282 0.003404
130 Si 2 2.000593 1.999178 0.000229 0.001415
131 Si 2 2.001402 1.999039 -0.000441 0.002363
132 Si 2 2.000951 1.999115 -0.000066 0.001836
133 Si 2 2.001755 1.999245 -0.001000 0.002510
134 Si 2 2.000756 1.999417 -0.000173 0.001339
135 Si 2 2.000468 1.999124 0.000408 0.001345
136 Si 2 2.001292 1.998837 -0.000129 0.002455
137 Si 2 2.002454 1.997782 -0.000237 0.004672
138 Si 2 2.000193 1.999601 0.000207 0.000592
139 Si 2 2.000692 1.999387 -0.000079 0.001305
140 Si 2 2.000241 1.999530 0.000229 0.000710
141 Si 2 2.001796 1.998958 -0.000754 0.002838
142 Si 2 2.000826 1.999121 0.000052 0.001705
143 Si 2 2.000973 1.999156 -0.000129 0.001818
144 Si 2 2.000838 1.999298 -0.000136 0.001540
145 Si 2 2.001581 1.998908 -0.000490 0.002673
146 Si 2 1.999906 1.999182 0.000912 0.000724
147 Si 2 2.000883 1.999416 -0.000299 0.001467
148 Si 2 2.000536 1.999692 -0.000227 0.000844
149 Si 2 2.001394 1.998857 -0.000251 0.002536
150 Si 2 2.000545 1.999212 0.000243 0.001333
151 Si 2 2.000608 1.999511 -0.000119 0.001097
152 Si 2 2.000826 1.999451 -0.000277 0.001375
153 Si 2 2.001782 1.998183 0.000035 0.003598
154 Si 2 2.000627 1.998919 0.000454 0.001708
155 Si 2 2.000719 1.999566 -0.000285 0.001152
156 Si 2 2.000655 2.000079 -0.000734 0.000576
157 Si 2 2.001768 1.998506 -0.000274 0.003261
158 Si 2 2.001182 1.999085 -0.000267 0.002097
159 Si 2 2.000941 1.999071 -0.000012 0.001870
160 Si 2 2.001297 1.999146 -0.000443 0.002151
161 Si 2 2.001201 1.998509 0.000290 0.002692
162 Si 2 2.000685 1.999451 -0.000136 0.001234
163 Si 2 2.001504 1.998849 -0.000352 0.002655
164 Si 2 2.001035 1.999137 -0.000172 0.001898
165 Si 2 2.001542 1.998902 -0.000444 0.002640
166 Si 2 2.000541 1.999726 -0.000267 0.000815
167 Si 2 2.000293 1.999172 0.000535 0.001121
168 Si 2 2.001245 1.999002 -0.000247 0.002244
169 Si 2 2.001821 1.998746 -0.000567 0.003075
170 Si 2 2.000312 1.999722 -0.000034 0.000590
171 Si 2 2.000816 1.999399 -0.000215 0.001417
172 Si 2 2.000129 1.999468 0.000403 0.000661
173 Si 2 2.001545 1.998855 -0.000399 0.002690
174 Si 2 2.000553 1.999575 -0.000128 0.000978
175 Si 2 2.000597 1.999330 0.000073 0.001266
176 Si 2 2.000770 1.999433 -0.000203 0.001337
177 Si 2 2.001298 1.998930 -0.000228 0.002368
178 Si 2 2.000187 1.999398 0.000415 0.000788
179 Si 2 2.000984 1.999280 -0.000263 0.001704
180 Si 2 2.000472 1.999636 -0.000108 0.000836
181 Si 2 2.001373 1.998868 -0.000242 0.002505
182 Si 2 2.000403 1.999630 -0.000033 0.000773
183 Si 2 2.000345 1.999740 -0.000086 0.000605
184 Si 2 2.000738 1.999448 -0.000186 0.001290
185 Si 2 2.001618 1.998698 -0.000316 0.002919
186 Si 2 2.000474 1.998992 0.000534 0.001481
187 Si 2 2.000600 1.999322 0.000079 0.001278
188 Si 2 2.000311 1.999854 -0.000165 0.000457
189 Si 2 2.001723 1.998626 -0.000349 0.003097
190 Si 2 2.000745 1.999392 -0.000137 0.001354
191 Si 2 2.000874 1.999280 -0.000154 0.001594
192 Si 2 2.001251 1.998921 -0.000172 0.002330
193 Si 2 2.001608 1.998779 -0.000388 0.002829
194 Si 2 2.000725 1.999434 -0.000159 0.001290
195 Si 2 2.001833 1.998439 -0.000272 0.003394
196 Si 2 2.001597 1.998614 -0.000210 0.002983
197 Si 2 2.001282 1.998658 0.000060 0.002624
198 Si 2 2.000493 1.999665 -0.000157 0.000828
199 Si 2 2.000672 1.999067 0.000261 0.001606
200 Si 2 2.001309 1.998942 -0.000251 0.002367
201 Si 2 2.001711 1.998736 -0.000446 0.002975
202 Si 2 2.000301 1.999774 -0.000074 0.000527
203 Si 2 2.000723 1.999447 -0.000170 0.001276
204 Si 2 2.000250 1.999349 0.000401 0.000902
205 Si 2 2.001500 1.998951 -0.000451 0.002549
206 Si 2 2.000576 1.999557 -0.000133 0.001019
207 Si 2 2.000646 1.999491 -0.000136 0.001155
208 Si 2 2.000895 1.999328 -0.000222 0.001567
209 Si 2 2.001286 1.998885 -0.000171 0.002401
210 Si 2 2.000195 1.999566 0.000239 0.000629
211 Si 2 2.000877 1.999310 -0.000187 0.001567
212 Si 2 2.000581 1.999582 -0.000163 0.000999
213 Si 2 2.001286 1.999029 -0.000315 0.002257
214 Si 2 2.000365 1.999577 0.000058 0.000788
215 Si 2 2.000382 1.999702 -0.000084 0.000679
216 Si 2 2.000904 1.999303 -0.000207 0.001601
217 Si 2 2.001935 1.998473 -0.000408 0.003462
218 Si 2 2.000735 1.999057 0.000208 0.001678
219 Si 2 2.000609 1.999206 0.000185 0.001404
220 Si 2 2.000445 1.999720 -0.000165 0.000726
221 Si 2 2.002103 1.998442 -0.000545 0.003660
222 Si 2 2.000880 1.999398 -0.000279 0.001482
223 Si 2 2.000926 1.999306 -0.000232 0.001620
224 Si 2 2.001352 1.998909 -0.000262 0.002443
225 Si 2 2.002189 1.997459 0.000352 0.004730
226 Si 2 2.001115 1.999597 -0.000713 0.001518
227 Si 2 2.001801 1.998796 -0.000596 0.003005
228 Si 2 2.001428 1.999208 -0.000636 0.002221
229 Si 2 2.001196 1.998511 0.000293 0.002684
230 Si 2 2.000481 1.999535 -0.000016 0.000947
231 Si 2 2.000611 1.999269 0.000119 0.001342
232 Si 2 2.001229 1.998971 -0.000200 0.002257
233 Si 2 2.001637 1.998699 -0.000336 0.002938
234 Si 2 2.000410 1.999599 -0.000009 0.000811
235 Si 2 2.000841 1.999398 -0.000239 0.001444
236 Si 2 2.000254 1.999542 0.000204 0.000712
237 Si 2 2.001434 1.998979 -0.000413 0.002455
238 Si 2 2.000551 1.999398 0.000051 0.001153
239 Si 2 2.000770 1.999223 0.000007 0.001547
240 Si 2 2.000939 1.999132 -0.000071 0.001807
241 Si 2 2.001320 1.999008 -0.000328 0.002312
242 Si 2 2.000268 1.999156 0.000576 0.001112
243 Si 2 2.001093 1.999294 -0.000387 0.001800
244 Si 2 2.000569 1.999699 -0.000268 0.000871
245 Si 2 2.001509 1.999118 -0.000627 0.002391
246 Si 2 2.000362 1.999410 0.000228 0.000952
247 Si 2 2.000611 1.999416 -0.000027 0.001196
248 Si 2 2.000885 1.999447 -0.000333 0.001438
249 Si 2 2.002019 1.998560 -0.000579 0.003458
250 Si 2 2.000955 1.998394 0.000651 0.002561
251 Si 2 2.000953 1.999139 -0.000093 0.001814
252 Si 2 2.000255 1.999670 0.000075 0.000585
253 Si 2 2.002347 1.998678 -0.001025 0.003669
254 Si 2 2.001109 1.999263 -0.000372 0.001847
255 Si 2 2.001128 1.999231 -0.000359 0.001897
256 Si 2 2.001303 1.999128 -0.000431 0.002175
257 Si 2 2.000542 1.999654 -0.000195 0.000888
258 Si 2 2.000818 1.999439 -0.000257 0.001380
259 Si 2 2.001305 1.999014 -0.000319 0.002291
260 Si 2 2.001303 1.999087 -0.000390 0.002217
261 Si 2 2.000360 1.999415 0.000225 0.000944
262 Si 2 2.001088 1.999199 -0.000287 0.001889
263 Si 2 2.000739 1.998941 0.000320 0.001798
264 Si 2 2.001165 1.999627 -0.000792 0.001538
265 Si 2 2.000887 1.999435 -0.000322 0.001453
266 Si 2 2.000413 1.999633 -0.000046 0.000781
267 Si 2 1.999953 1.999309 0.000738 0.000644
268 Si 2 2.000515 1.999665 -0.000180 0.000850
269 Si 2 2.000583 1.999678 -0.000261 0.000905
270 Si 2 2.000767 1.999247 -0.000014 0.001520
271 Si 2 2.000904 1.999024 0.000072 0.001881
272 Si 2 2.000384 1.999765 -0.000149 0.000620
273 Si 2 2.000344 1.999423 0.000233 0.000921
274 Si 2 2.000367 1.999592 0.000041 0.000775
275 Si 2 2.000479 1.999516 0.000006 0.000963
276 Si 2 2.000596 1.999422 -0.000019 0.001174
277 Si 2 2.000389 1.999802 -0.000191 0.000587
278 Si 2 2.000743 1.999177 0.000079 0.001566
279 Si 2 2.000624 1.999580 -0.000205 0.001044
280 Si 2 2.000260 1.999542 0.000198 0.000719
281 Si 2 2.000841 1.999336 -0.000177 0.001505
282 Si 2 2.000738 1.999348 -0.000086 0.001389
283 Si 2 2.000179 1.999745 0.000076 0.000434
284 Si 2 2.000387 1.999325 0.000288 0.001062
285 Si 2 2.000721 1.999340 -0.000060 0.001381
286 Si 2 2.001303 1.999059 -0.000363 0.002244
287 Si 2 2.001227 1.999158 -0.000385 0.002069
288 Si 2 2.000874 1.998783 0.000343 0.002092
289 Si 2 2.000490 1.999794 -0.000285 0.000696
290 Si 2 2.000871 1.999260 -0.000131 0.001610
291 Si 2 2.001340 1.998851 -0.000192 0.002489
292 Si 2 2.001501 1.998870 -0.000371 0.002631
293 Si 2 2.000219 1.999467 0.000314 0.000752
294 Si 2 2.000568 1.999373 0.000059 0.001195
295 Si 2 2.000796 1.998667 0.000536 0.002129
296 Si 2 2.000648 1.999535 -0.000183 0.001112
297 Si 2 2.000564 1.999605 -0.000169 0.000959
298 Si 2 2.000551 1.999554 -0.000105 0.000997
299 Si 2 2.000254 1.999528 0.000218 0.000727
300 Si 2 2.000445 1.999701 -0.000146 0.000744
301 Si 2 2.000466 1.999650 -0.000117 0.000816
302 Si 2 2.000731 1.999399 -0.000130 0.001332
303 Si 2 2.000715 1.999181 0.000105 0.001534
304 Si 2 2.000275 1.999816 -0.000091 0.000458
305 Si 2 2.000003 1.999558 0.000439 0.000445
306 Si 2 2.000450 1.999622 -0.000071 0.000828
307 Si 2 2.000500 1.999630 -0.000130 0.000870
308 Si 2 2.000638 1.999506 -0.000144 0.001131
309 Si 2 2.000212 1.999889 -0.000101 0.000323
310 Si 2 2.000535 1.999564 -0.000099 0.000972
311 Si 2 2.000493 1.999635 -0.000128 0.000857
312 Si 2 2.000127 1.999465 0.000409 0.000662
313 Si 2 2.000628 1.999418 -0.000046 0.001210
314 Si 2 2.000974 1.999191 -0.000165 0.001784
315 Si 2 2.000264 1.999891 -0.000155 0.000374
316 Si 2 2.000341 1.999591 0.000068 0.000750
317 Si 2 2.000678 1.999422 -0.000099 0.001256
318 Si 2 2.001237 1.999301 -0.000538 0.001936
319 Si 2 2.001055 1.999121 -0.000176 0.001934
320 Si 2 2.000713 1.998917 0.000370 0.001796
321 Si 2 2.000650 1.999548 -0.000198 0.001102
322 Si 2 2.000847 1.999186 -0.000033 0.001661
323 Si 2 2.001061 1.999295 -0.000357 0.001766
324 Si 2 2.001236 1.999086 -0.000322 0.002150
325 Si 2 2.000221 1.999196 0.000583 0.001025
326 Si 2 2.000607 1.999460 -0.000068 0.001147
327 Si 2 2.000465 1.999242 0.000293 0.001223
328 Si 2 2.000779 1.999372 -0.000151 0.001406
329 Si 2 2.000531 1.999646 -0.000177 0.000884
330 Si 2 2.000429 1.999544 0.000027 0.000886
331 Si 2 2.000203 1.999732 0.000065 0.000471
332 Si 2 2.000472 1.999629 -0.000100 0.000843
333 Si 2 2.000415 1.999640 -0.000055 0.000775
334 Si 2 2.000769 1.999288 -0.000057 0.001481
335 Si 2 2.000843 1.999325 -0.000168 0.001518
336 Si 2 2.000410 1.999665 -0.000075 0.000745
337 Si 2 2.000076 1.999608 0.000317 0.000468
338 Si 2 2.000500 1.999642 -0.000142 0.000858
339 Si 2 2.000456 1.999781 -0.000237 0.000675
340 Si 2 2.000749 1.999417 -0.000166 0.001331
341 Si 2 2.000171 1.999879 -0.000050 0.000292
342 Si 2 2.000594 1.999377 0.000029 0.001216
343 Si 2 2.000569 1.999552 -0.000121 0.001017
344 Si 2 2.000260 1.999354 0.000386 0.000906
345 Si 2 2.000700 1.999299 0.000001 0.001401
346 Si 2 2.001034 1.999170 -0.000204 0.001864
347 Si 2 2.000242 1.999995 -0.000237 0.000247
348 Si 2 2.000501 1.999451 0.000048 0.001050
349 Si 2 2.000677 1.999188 0.000135 0.001489
350 Si 2 2.001084 1.999172 -0.000255 0.001912
351 Si 2 2.001116 1.999081 -0.000197 0.002035
352 Si 2 2.000667 1.998893 0.000440 0.001774
353 Si 2 2.000442 1.999846 -0.000288 0.000596
354 Si 2 2.001025 1.999165 -0.000189 0.001860
355 Si 2 2.001164 1.998826 0.000009 0.002338
356 Si 2 2.001196 1.999064 -0.000260 0.002133
357 Si 2 2.000258 1.999041 0.000701 0.001217
358 Si 2 2.000814 1.999552 -0.000366 0.001261
359 Si 2 2.000714 1.999275 0.000011 0.001439
360 Si 2 2.000803 1.999202 -0.000006 0.001601
361 Si 2 2.000627 1.999703 -0.000330 0.000924
362 Si 2 2.000622 1.999533 -0.000155 0.001090
363 Si 2 2.000313 1.999274 0.000413 0.001039
364 Si 2 2.000406 1.999752 -0.000158 0.000655
365 Si 2 2.000496 1.999578 -0.000074 0.000918
366 Si 2 2.000793 1.999236 -0.000029 0.001558
367 Si 2 2.001131 1.999261 -0.000392 0.001870
368 Si 2 2.000458 1.999715 -0.000174 0.000743
369 Si 2 2.000183 1.999723 0.000094 0.000460
370 Si 2 2.000611 1.999459 -0.000071 0.001152
371 Si 2 2.000621 1.999548 -0.000169 0.001072
372 Si 2 2.000676 1.999296 0.000028 0.001380
373 Si 2 2.000278 1.999778 -0.000056 0.000501
374 Si 2 2.000501 1.999349 0.000149 0.001152
375 Si 2 2.000654 1.999461 -0.000115 0.001193
376 Si 2 2.000289 1.999466 0.000244 0.000823
377 Si 2 2.000720 1.999557 -0.000277 0.001164
378 Si 2 2.001079 1.999227 -0.000307 0.001852
379 Si 2 2.000712 2.000037 -0.000749 0.000676
380 Si 2 2.000401 1.999370 0.000229 0.001031
381 Si 2 2.000621 1.999124 0.000255 0.001497
382 Si 2 2.000914 1.999165 -0.000079 0.001750
383 Si 2 2.001055 1.999107 -0.000163 0.001948
384 Si 2 2.001010 1.999249 -0.000259 0.001761
385 Si 2 2.001869 1.999228 -0.001097 0.002641
386 Si 2 2.000717 1.998581 0.000702 0.002136
387 Si 2 1.997507 1.983132 0.019361 0.014374
388 Si 2 2.002223 1.997364 0.000414 0.004859
389 Si 2 2.000936 1.999111 -0.000047 0.001825
390 Si 2 2.003047 2.000091 -0.003139 0.002956
391 Si 2 2.003427 2.000278 -0.003705 0.003149
392 Si 2 2.002530 1.997637 -0.000167 0.004892
393 Si 2 2.001422 1.998475 0.000103 0.002947
394 Si 2 2.000600 1.999538 -0.000138 0.001062
395 Si 2 2.001505 1.998811 -0.000315 0.002694
396 Si 2 2.000898 1.999800 -0.000698 0.001098
397 Si 2 2.001033 1.999164 -0.000197 0.001869
398 Si 2 2.001274 1.998984 -0.000258 0.002290
399 Si 2 2.000925 1.999095 -0.000021 0.001830
400 Si 2 2.001456 1.999120 -0.000576 0.002335
401 Si 2 2.000992 1.999432 -0.000424 0.001560
402 Si 2 2.000574 1.999413 0.000014 0.001161
403 Si 2 2.001449 1.999012 -0.000461 0.002437
404 Si 2 2.000740 1.999061 0.000200 0.001679
405 Si 2 2.001065 1.999315 -0.000379 0.001750
406 Si 2 2.000929 1.999226 -0.000155 0.001703
407 Si 2 2.000712 1.999281 0.000007 0.001430
408 Si 2 2.001368 1.998860 -0.000228 0.002508
409 Si 2 2.001852 1.998180 -0.000031 0.003672
410 Si 2 2.002350 1.999256 -0.001605 0.003094
411 Si 2 2.002349 1.999403 -0.001751 0.002946
412 Si 2 2.000492 1.998876 0.000632 0.001616
413 Si 2 2.001869 1.999198 -0.001067 0.002672
414 Si 2 2.003813 1.999755 -0.003567 0.004058
415 Si 2 2.001753 1.999069 -0.000822 0.002684
416 Si 2 2.003062 1.998581 -0.001643 0.004481
417 Si 2 2.001522 1.998254 0.000225 0.003268
418 Si 2 2.001170 1.999274 -0.000444 0.001895
419 Si 2 2.002468 1.998367 -0.000835 0.004102
420 Si 2 2.001327 1.998940 -0.000268 0.002387
421 Si 2 2.000790 1.999319 -0.000109 0.001471
422 Si 2 2.000334 1.998556 0.001109 0.001778
423 Si 2 2.000872 1.999405 -0.000277 0.001468
424 Si 2 2.001702 1.998802 -0.000504 0.002900
425 Si 2 2.001092 1.999253 -0.000345 0.001839
426 Si 2 2.000555 1.999361 0.000084 0.001194
427 Si 2 2.001472 1.998695 -0.000167 0.002777
428 Si 2 2.000570 1.999552 -0.000122 0.001018
429 Si 2 2.000972 1.999196 -0.000168 0.001776
430 Si 2 2.000722 1.999098 0.000180 0.001625
431 Si 2 2.000893 1.999331 -0.000224 0.001563
432 Si 2 2.001537 1.998814 -0.000351 0.002724
433 Si 2 2.000730 1.999541 -0.000271 0.001189
434 Si 2 2.000668 1.999519 -0.000186 0.001149
435 Si 2 2.001521 1.998930 -0.000451 0.002591
436 Si 2 2.000720 1.999235 0.000045 0.001484
437 Si 2 2.000821 1.999325 -0.000146 0.001496
438 Si 2 2.000777 1.999398 -0.000175 0.001379
439 Si 2 2.000599 1.999478 -0.000077 0.001121
440 Si 2 2.001303 1.998847 -0.000150 0.002456
441 Si 2 2.001399 1.999058 -0.000457 0.002341
442 Si 2 2.001395 1.998759 -0.000154 0.002636
443 Si 2 2.001275 1.998909 -0.000184 0.002366
444 Si 2 2.000461 1.999215 0.000324 0.001247
445 Si 2 2.001487 1.999118 -0.000605 0.002369
446 Si 2 2.001806 1.998687 -0.000493 0.003119
447 Si 2 2.001298 1.999117 -0.000415 0.002181
448 Si 2 2.001654 1.998512 -0.000166 0.003142
449 Si 2 2.000984 1.999286 -0.000270 0.001698
450 Si 2 2.000882 1.998810 0.000308 0.002072
451 Si 2 2.002011 1.998585 -0.000596 0.003427
452 Si 2 2.001329 1.998650 0.000021 0.002680
453 Si 2 2.001036 1.999258 -0.000294 0.001778
454 Si 2 2.000681 1.998903 0.000416 0.001777
455 Si 2 2.000880 1.999385 -0.000265 0.001494
456 Si 2 2.001994 1.998350 -0.000343 0.003644
457 Si 2 2.001155 1.999238 -0.000393 0.001917
458 Si 2 2.000590 1.999223 0.000187 0.001367
459 Si 2 2.001399 1.998955 -0.000354 0.002445
460 Si 2 2.000706 1.999421 -0.000127 0.001284
461 Si 2 2.001035 1.999245 -0.000281 0.001790
462 Si 2 2.000876 1.999215 -0.000091 0.001661
463 Si 2 2.001236 1.999222 -0.000458 0.002014
464 Si 2 2.001507 1.998959 -0.000465 0.002548
465 Si 2 2.000729 1.999481 -0.000210 0.001249
466 Si 2 2.000706 1.999514 -0.000220 0.001191
467 Si 2 2.001750 1.998725 -0.000475 0.003025
468 Si 2 2.000900 1.999134 -0.000034 0.001766
469 Si 2 2.000846 1.999369 -0.000215 0.001477
470 Si 2 2.000697 1.999352 -0.000049 0.001345
471 Si 2 2.000563 1.999235 0.000202 0.001329
472 Si 2 2.001668 1.998551 -0.000220 0.003117
473 Si 2 2.001292 1.999052 -0.000344 0.002240
474 Si 2 2.001028 1.999291 -0.000319 0.001737
475 Si 2 2.001198 1.999212 -0.000410 0.001986
476 Si 2 2.000783 1.999492 -0.000275 0.001291
477 Si 2 2.001159 1.999052 -0.000211 0.002107
478 Si 2 2.001003 1.998884 0.000113 0.002119
479 Si 2 2.000966 1.998857 0.000177 0.002109
480 Si 2 2.001993 1.998532 -0.000525 0.003461
481 Si 2 2.000775 1.998599 0.000625 0.002176
482 Si 2 2.001241 1.998756 0.000002 0.002485
483 Si 2 2.003697 1.998243 -0.001941 0.005454
484 Si 2 2.002433 1.998710 -0.001143 0.003723
485 Si 2 2.001282 1.999405 -0.000688 0.001877
486 Si 2 2.001391 1.999203 -0.000593 0.002188
487 Si 2 2.002969 2.000716 -0.003685 0.002253
488 Si 2 2.003247 1.998579 -0.001826 0.004669
489 Si 2 2.001392 1.999092 -0.000484 0.002300
490 Si 2 2.000825 1.999207 -0.000032 0.001619
491 Si 2 2.001595 1.998515 -0.000110 0.003079
492 Si 2 2.000578 1.999278 0.000143 0.001300
493 Si 2 2.001291 1.999256 -0.000547 0.002035
494 Si 2 2.001128 1.999262 -0.000389 0.001866
495 Si 2 2.001544 1.999257 -0.000801 0.002287
496 Si 2 2.001457 1.999015 -0.000472 0.002443
497 Si 2 2.000846 1.999530 -0.000376 0.001316
498 Si 2 2.001031 1.999736 -0.000766 0.001295
499 Si 2 2.001714 1.998918 -0.000632 0.002795
500 Si 2 2.000714 1.999138 0.000149 0.001576
501 Si 2 2.000813 1.999398 -0.000211 0.001415
502 Si 2 2.000624 1.999363 0.000013 0.001261
503 Si 2 2.000749 1.998901 0.000350 0.001848
504 Si 2 2.001622 1.999105 -0.000728 0.002517
505 Si 2 2.001263 1.999075 -0.000338 0.002188
506 Si 2 2.001223 1.998518 0.000258 0.002705
507 Si 2 2.001965 1.998069 -0.000034 0.003895
508 Si 2 2.000308 1.998012 0.001680 0.002297
509 Si 2 2.001252 1.998841 -0.000093 0.002412
510 Si 2 2.000945 1.998838 0.000217 0.002107
511 Si 2 2.001019 1.998562 0.000419 0.002457
512 Si 2 1.996840 1.983598 0.019563 0.013242
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.545 2.537 0.008 -0.081
2 Si 2 4.000 2.003 1.999 0.004 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.003 1.999 0.004 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.002 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.002 1.999 0.002 -0.001
10 Si 2 4.000 2.002 1.999 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.001 0.000
12 Si 2 4.000 2.002 1.999 0.003 -0.000
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.003 -0.000
16 Si 2 4.000 2.001 1.999 0.002 -0.000
17 Si 2 4.000 2.001 1.999 0.001 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.001 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.001 1.999 0.002 -0.000
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.000 1.999 0.001 0.000
25 Si 2 4.000 2.002 1.999 0.002 -0.001
26 Si 2 4.000 1.974 1.967 0.007 0.059
27 Si 2 4.000 2.000 1.999 0.002 0.001
28 Si 2 4.000 2.002 1.998 0.003 0.000
29 Si 2 4.000 2.002 1.999 0.003 -0.001
30 Si 2 4.000 2.003 1.999 0.004 -0.002
31 Si 2 4.000 2.002 1.999 0.002 -0.001
32 Si 2 4.000 2.001 1.999 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.001
36 Si 2 4.000 2.002 1.999 0.003 -0.001
37 Si 2 4.000 2.001 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.001
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.001 1.998 0.003 0.000
42 Si 2 4.000 2.002 1.999 0.002 -0.001
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.002 1.999 0.003 -0.000
45 Si 2 4.000 2.001 1.999 0.002 0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 1.999 0.001 0.000
49 Si 2 4.000 2.000 2.000 0.001 0.000
50 Si 2 4.000 2.002 1.999 0.003 -0.001
51 Si 2 4.000 2.001 1.999 0.001 -0.000
52 Si 2 4.000 2.001 1.999 0.003 -0.000
53 Si 2 4.000 2.001 1.999 0.002 0.000
54 Si 2 4.000 2.001 1.999 0.002 -0.000
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.000 1.999 0.001 0.000
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.001
59 Si 2 4.000 2.001 1.999 0.002 -0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.002 1.999 0.003 -0.001
63 Si 2 4.000 2.001 1.999 0.002 -0.000
64 Si 2 4.000 2.001 1.999 0.001 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.002 1.999 0.003 -0.001
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.002 1.998 0.004 -0.001
69 Si 2 4.000 2.001 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.001 1.999 0.002 -0.000
73 Si 2 4.000 2.001 1.999 0.002 -0.000
74 Si 2 4.000 2.002 1.999 0.003 -0.001
75 Si 2 4.000 2.000 2.000 0.001 0.000
76 Si 2 4.000 2.002 1.999 0.003 -0.000
77 Si 2 4.000 2.001 1.999 0.002 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.001 1.999 0.001 0.000
81 Si 2 4.000 2.001 1.999 0.001 0.000
82 Si 2 4.000 2.002 1.999 0.003 -0.001
83 Si 2 4.000 2.001 1.999 0.001 -0.000
84 Si 2 4.000 2.002 1.999 0.003 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.001 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.001 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 1.999 0.003 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.002 1.999 0.003 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.001 1.999 0.002 -0.001
95 Si 2 4.000 2.001 1.999 0.002 -0.000
96 Si 2 4.000 2.001 1.999 0.002 -0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.001
98 Si 2 4.000 2.002 1.998 0.004 -0.000
99 Si 2 4.000 2.002 1.998 0.004 0.000
100 Si 2 4.000 1.977 1.965 0.013 0.058
101 Si 2 4.000 2.002 1.999 0.003 -0.001
102 Si 2 4.000 2.002 1.999 0.002 -0.001
103 Si 2 4.000 2.003 1.999 0.004 -0.002
104 Si 2 4.000 2.002 1.998 0.004 0.001
105 Si 2 4.000 2.001 1.998 0.003 0.000
106 Si 2 4.000 2.002 1.999 0.002 -0.001
107 Si 2 4.000 2.001 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.003 -0.000
109 Si 2 4.000 2.001 1.999 0.002 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.000
111 Si 2 4.000 2.002 1.999 0.003 -0.001
112 Si 2 4.000 2.001 1.999 0.002 -0.000
113 Si 2 4.000 2.001 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.001 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.001 0.000
121 Si 2 4.000 2.001 1.998 0.003 0.000
122 Si 2 4.000 2.004 1.999 0.005 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.003 1.999 0.004 -0.001
126 Si 2 4.000 2.002 1.999 0.003 -0.001
127 Si 2 4.000 2.002 1.999 0.003 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.999 0.003 -0.001
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.000
134 Si 2 4.000 2.001 1.999 0.001 -0.000
135 Si 2 4.000 2.001 1.999 0.002 -0.000
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.998 0.004 -0.000
138 Si 2 4.000 2.001 2.000 0.001 -0.000
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.001
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.001 -0.000
145 Si 2 4.000 2.001 1.999 0.002 -0.000
146 Si 2 4.000 2.001 2.000 0.001 -0.000
147 Si 2 4.000 2.001 1.999 0.001 -0.000
148 Si 2 4.000 2.000 1.999 0.001 0.000
149 Si 2 4.000 2.001 1.999 0.002 -0.001
150 Si 2 4.000 2.001 1.999 0.001 0.000
151 Si 2 4.000 2.001 2.000 0.001 -0.000
152 Si 2 4.000 2.001 1.999 0.001 0.000
153 Si 2 4.000 2.001 1.999 0.003 -0.000
154 Si 2 4.000 2.001 1.999 0.002 -0.001
155 Si 2 4.000 2.001 1.999 0.001 -0.000
156 Si 2 4.000 2.000 1.999 0.001 0.000
157 Si 2 4.000 2.002 1.999 0.003 -0.001
158 Si 2 4.000 2.001 1.999 0.002 -0.000
159 Si 2 4.000 2.001 1.999 0.002 -0.000
160 Si 2 4.000 2.001 1.999 0.002 -0.000
161 Si 2 4.000 2.001 1.999 0.002 0.000
162 Si 2 4.000 2.001 2.000 0.001 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.001 1.999 0.002 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.003 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 1.999 0.001 -0.000
176 Si 2 4.000 2.001 1.999 0.001 -0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.001 2.000 0.001 -0.000
179 Si 2 4.000 2.001 1.999 0.001 -0.000
180 Si 2 4.000 2.000 1.999 0.001 0.000
181 Si 2 4.000 2.001 1.999 0.002 -0.000
182 Si 2 4.000 2.001 2.000 0.001 -0.000
183 Si 2 4.000 2.000 2.000 0.001 -0.000
184 Si 2 4.000 2.001 1.999 0.001 0.000
185 Si 2 4.000 2.001 1.999 0.002 -0.001
186 Si 2 4.000 2.001 1.999 0.002 -0.000
187 Si 2 4.000 2.001 1.999 0.001 -0.000
188 Si 2 4.000 2.000 1.999 0.001 0.000
189 Si 2 4.000 2.001 1.999 0.002 -0.000
190 Si 2 4.000 2.001 1.999 0.001 -0.000
191 Si 2 4.000 2.001 1.999 0.001 -0.000
192 Si 2 4.000 2.001 1.999 0.002 0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.002 1.999 0.003 -0.001
196 Si 2 4.000 2.001 1.999 0.003 -0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.001 0.000
199 Si 2 4.000 2.001 1.999 0.002 -0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.000 2.000 0.001 -0.000
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 2.000 0.001 -0.000
207 Si 2 4.000 2.001 2.000 0.001 -0.000
208 Si 2 4.000 2.001 1.999 0.001 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 2.000 0.001 -0.000
211 Si 2 4.000 2.001 2.000 0.001 -0.000
212 Si 2 4.000 2.001 1.999 0.001 0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.000
214 Si 2 4.000 2.001 2.000 0.001 -0.000
215 Si 2 4.000 2.000 2.000 0.001 -0.000
216 Si 2 4.000 2.001 1.999 0.001 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.000
218 Si 2 4.000 2.001 1.999 0.002 -0.000
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.000 1.999 0.001 0.000
221 Si 2 4.000 2.002 1.999 0.003 -0.000
222 Si 2 4.000 2.001 1.999 0.002 -0.000
223 Si 2 4.000 2.001 1.999 0.001 -0.000
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.002 1.998 0.004 -0.000
226 Si 2 4.000 2.001 1.999 0.002 -0.000
227 Si 2 4.000 2.002 1.999 0.002 -0.001
228 Si 2 4.000 2.001 1.999 0.002 -0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.001 0.000
231 Si 2 4.000 2.001 1.999 0.002 -0.000
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.002 1.999 0.002 -0.001
234 Si 2 4.000 2.001 2.000 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.001 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 2.000 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.000 1.999 0.001 0.000
245 Si 2 4.000 2.001 1.999 0.002 -0.000
246 Si 2 4.000 2.001 1.999 0.001 -0.000
247 Si 2 4.000 2.001 1.999 0.001 -0.000
248 Si 2 4.000 2.001 1.999 0.001 0.000
249 Si 2 4.000 2.002 1.999 0.003 -0.000
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.000 1.999 0.001 0.000
253 Si 2 4.000 2.002 1.999 0.003 -0.001
254 Si 2 4.000 2.001 1.999 0.002 -0.000
255 Si 2 4.000 2.001 1.999 0.002 -0.000
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.000 1.999 0.001 0.000
258 Si 2 4.000 2.001 2.000 0.001 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 1.999 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.000
264 Si 2 4.000 2.001 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.001 -0.000
266 Si 2 4.000 2.001 2.000 0.001 -0.000
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.000 2.000 0.001 0.000
269 Si 2 4.000 2.000 2.000 0.001 -0.000
270 Si 2 4.000 2.001 1.999 0.001 -0.000
271 Si 2 4.000 2.001 1.999 0.002 -0.001
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.000 1.999 0.001 0.000
274 Si 2 4.000 2.001 2.000 0.001 -0.000
275 Si 2 4.000 2.001 1.999 0.001 -0.000
276 Si 2 4.000 2.001 2.000 0.001 -0.000
277 Si 2 4.000 2.000 2.000 0.001 0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 2.000 0.001 -0.000
280 Si 2 4.000 2.000 1.999 0.001 0.000
281 Si 2 4.000 2.001 1.999 0.001 -0.000
282 Si 2 4.000 2.001 2.000 0.001 -0.000
283 Si 2 4.000 2.000 2.000 0.001 0.000
284 Si 2 4.000 2.001 1.999 0.001 -0.000
285 Si 2 4.000 2.001 1.999 0.001 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.001 1.999 0.002 -0.000
288 Si 2 4.000 2.001 1.999 0.002 -0.000
289 Si 2 4.000 2.000 1.999 0.001 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 -0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.000
293 Si 2 4.000 2.001 1.999 0.001 0.000
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 1.999 0.001 0.000
297 Si 2 4.000 2.001 2.000 0.001 -0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 1.999 0.001 0.000
300 Si 2 4.000 2.000 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.001 0.000
302 Si 2 4.000 2.001 1.999 0.001 -0.000
303 Si 2 4.000 2.001 1.999 0.002 -0.000
304 Si 2 4.000 2.000 2.000 0.001 0.000
305 Si 2 4.000 2.000 2.000 0.001 -0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.000 2.000 0.001 -0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.000 2.000 0.000 0.000
310 Si 2 4.000 2.001 2.000 0.001 -0.000
311 Si 2 4.000 2.000 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.001 0.000
313 Si 2 4.000 2.001 1.999 0.001 -0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.000
315 Si 2 4.000 2.000 2.000 0.001 0.000
316 Si 2 4.000 2.001 1.999 0.001 -0.000
317 Si 2 4.000 2.001 1.999 0.001 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.001 0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.001 0.000
327 Si 2 4.000 2.001 1.999 0.001 -0.000
328 Si 2 4.000 2.001 1.999 0.001 -0.000
329 Si 2 4.000 2.001 2.000 0.001 -0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.000 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.001 -0.000
334 Si 2 4.000 2.001 1.999 0.001 -0.000
335 Si 2 4.000 2.001 1.999 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 0.000
337 Si 2 4.000 2.000 2.000 0.001 -0.000
338 Si 2 4.000 2.001 2.000 0.001 -0.000
339 Si 2 4.000 2.000 2.000 0.001 -0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.000 2.000 0.001 0.000
342 Si 2 4.000 2.001 1.999 0.001 -0.000
343 Si 2 4.000 2.001 2.000 0.001 -0.000
344 Si 2 4.000 2.001 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.001 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.000 2.000 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.001 -0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.000 1.999 0.001 0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.001
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 1.999 0.001 0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.001 2.000 0.001 -0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.001 1.999 0.001 -0.000
364 Si 2 4.000 2.000 2.000 0.001 -0.000
365 Si 2 4.000 2.001 2.000 0.001 -0.000
366 Si 2 4.000 2.001 1.999 0.001 -0.000
367 Si 2 4.000 2.001 1.999 0.002 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.000 2.000 0.001 0.000
370 Si 2 4.000 2.001 2.000 0.001 -0.000
371 Si 2 4.000 2.001 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.001 -0.000
373 Si 2 4.000 2.000 2.000 0.001 -0.000
374 Si 2 4.000 2.001 1.999 0.001 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.000
377 Si 2 4.000 2.001 1.999 0.001 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.000 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.001 -0.000
381 Si 2 4.000 2.001 1.999 0.002 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.000
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.999 0.002 0.000
387 Si 2 4.000 1.976 1.965 0.010 0.059
388 Si 2 4.000 2.002 1.998 0.004 -0.000
389 Si 2 4.000 2.001 1.999 0.002 -0.001
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.003 1.999 0.004 -0.002
392 Si 2 4.000 2.002 1.998 0.004 -0.000
393 Si 2 4.000 2.001 1.999 0.003 -0.000
394 Si 2 4.000 2.001 2.000 0.001 -0.000
395 Si 2 4.000 2.002 1.999 0.003 -0.000
396 Si 2 4.000 2.001 1.999 0.001 -0.000
397 Si 2 4.000 2.001 1.999 0.002 -0.000
398 Si 2 4.000 2.001 1.999 0.002 -0.000
399 Si 2 4.000 2.001 1.999 0.002 -0.001
400 Si 2 4.000 2.001 1.999 0.002 -0.000
401 Si 2 4.000 2.001 1.999 0.001 -0.000
402 Si 2 4.000 2.001 2.000 0.001 -0.000
403 Si 2 4.000 2.001 1.999 0.002 -0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.002 -0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.001
409 Si 2 4.000 2.002 1.999 0.003 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.002 -0.000
413 Si 2 4.000 2.002 1.999 0.003 -0.001
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.999 0.003 -0.000
416 Si 2 4.000 2.003 1.999 0.004 -0.002
417 Si 2 4.000 2.002 1.998 0.003 0.000
418 Si 2 4.000 2.001 1.999 0.002 -0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.001
420 Si 2 4.000 2.001 1.999 0.002 -0.000
421 Si 2 4.000 2.001 1.999 0.002 -0.000
422 Si 2 4.000 2.002 1.999 0.003 -0.001
423 Si 2 4.000 2.001 1.999 0.002 -0.000
424 Si 2 4.000 2.001 1.999 0.002 -0.000
425 Si 2 4.000 2.001 1.999 0.002 -0.000
426 Si 2 4.000 2.001 1.999 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.003 -0.000
428 Si 2 4.000 2.000 1.999 0.001 0.000
429 Si 2 4.000 2.001 1.999 0.002 -0.000
430 Si 2 4.000 2.001 1.999 0.002 -0.000
431 Si 2 4.000 2.001 1.999 0.002 -0.000
432 Si 2 4.000 2.001 1.999 0.002 -0.000
433 Si 2 4.000 2.001 2.000 0.001 -0.000
434 Si 2 4.000 2.001 2.000 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.001
436 Si 2 4.000 2.001 1.999 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.001 -0.000
438 Si 2 4.000 2.001 1.999 0.001 -0.000
439 Si 2 4.000 2.001 1.999 0.001 -0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.000
443 Si 2 4.000 2.001 1.999 0.002 -0.001
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.002 -0.000
448 Si 2 4.000 2.002 1.999 0.003 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 1.999 0.002 -0.000
451 Si 2 4.000 2.002 1.999 0.003 -0.001
452 Si 2 4.000 2.002 1.999 0.002 -0.001
453 Si 2 4.000 2.001 1.999 0.002 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.002 1.999 0.003 -0.001
457 Si 2 4.000 2.001 1.999 0.002 -0.000
458 Si 2 4.000 2.001 1.999 0.002 -0.000
459 Si 2 4.000 2.001 1.999 0.002 -0.000
460 Si 2 4.000 2.001 1.999 0.001 -0.000
461 Si 2 4.000 2.001 1.999 0.002 -0.000
462 Si 2 4.000 2.001 1.999 0.002 -0.000
463 Si 2 4.000 2.001 1.999 0.002 -0.000
464 Si 2 4.000 2.001 1.999 0.002 -0.000
465 Si 2 4.000 2.001 2.000 0.001 -0.000
466 Si 2 4.000 2.001 1.999 0.001 -0.000
467 Si 2 4.000 2.002 1.999 0.003 -0.001
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.001 1.999 0.001 -0.000
470 Si 2 4.000 2.001 1.999 0.001 -0.000
471 Si 2 4.000 2.001 1.999 0.002 -0.000
472 Si 2 4.000 2.002 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 -0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.002 1.999 0.003 -0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.001 1.999 0.002 -0.000
483 Si 2 4.000 2.003 1.999 0.005 -0.002
484 Si 2 4.000 2.003 1.999 0.003 -0.002
485 Si 2 4.000 2.001 1.999 0.002 -0.000
486 Si 2 4.000 2.001 1.999 0.002 -0.000
487 Si 2 4.000 2.002 1.999 0.003 -0.001
488 Si 2 4.000 2.003 1.999 0.004 -0.002
489 Si 2 4.000 2.001 1.999 0.002 -0.000
490 Si 2 4.000 2.001 1.999 0.002 -0.000
491 Si 2 4.000 2.002 1.999 0.003 -0.001
492 Si 2 4.000 2.001 1.999 0.001 -0.000
493 Si 2 4.000 2.001 1.999 0.002 -0.000
494 Si 2 4.000 2.001 1.999 0.002 -0.000
495 Si 2 4.000 2.001 1.999 0.002 -0.000
496 Si 2 4.000 2.001 1.999 0.002 -0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.001 1.999 0.001 -0.000
499 Si 2 4.000 2.002 1.999 0.002 -0.001
500 Si 2 4.000 2.001 1.999 0.002 -0.000
501 Si 2 4.000 2.001 2.000 0.001 -0.000
502 Si 2 4.000 2.001 1.999 0.001 -0.000
503 Si 2 4.000 2.001 1.999 0.002 -0.000
504 Si 2 4.000 2.001 1.999 0.002 -0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.000
507 Si 2 4.000 2.002 1.998 0.004 0.000
508 Si 2 4.000 2.001 1.998 0.003 0.000
509 Si 2 4.000 2.002 1.999 0.002 -0.001
510 Si 2 4.000 2.002 1.999 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.975 1.966 0.010 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -2.19714792 Y= 3.71186862 Z= -1.72643705 Total= 4.64607495
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27229503 -0.24642834 -0.23745376 -0.23743743
-0.23742138 -0.23703421 -0.23702984 -0.23503469
-0.22810815 -0.22809267 -0.22808712 -0.22751278
-0.22749551 -0.22749092 -0.22723777 -0.22721788
-0.22721205 -0.22720259 -0.22719549 -0.22339660
-0.21818862 -0.21817335 -0.21816856 -0.21799018
-0.21798235 -0.21797692 -0.21791731 -0.21484951
-0.20797863 -0.20796485 -0.20795180 -0.20773430
-0.20771642 -0.20589586 -0.19984088 -0.19982250
-0.19981539 -0.19895728 -0.19894708 -0.19892167
-0.19889852 -0.19888016 -0.19863078 -0.19862317
-0.19861174 -0.19849609 -0.19848315 -0.19847274
-0.19837530 -0.19836652 -0.19834871 -0.19830591
-0.19828238 -0.19821324 -0.19819211 -0.19816658
-0.19813065 -0.19441379 -0.19111276 -0.19108225
-0.19107230 -0.19070616 -0.19067872 -0.19067085
-0.19051765 -0.19013354 -0.19011413 -0.19010308
-0.19009639 -0.19008848 -0.19008056 -0.19006743
-0.19005732 -0.19004289 -0.19003495 -0.19000722
-0.18999271 -0.18998620 -0.18998104 -0.18997425
-0.18995558 -0.18160314 -0.17310037 -0.17304945
-0.17296692 -0.17257368 -0.17256099 -0.17251368
-0.17247771 -0.17246534 -0.17245494 -0.17234452
-0.17232224 -0.17063186 -0.16901505 -0.16894739
-0.16888904 -0.16775734 -0.16774346 -0.16773093
-0.16764842 -0.16758840 -0.16757605 -0.16754811
-0.16752648 -0.16751223 -0.16745256 -0.16744441
-0.16743390 -0.16734623 -0.16733407 -0.16730763
-0.16730221 -0.16728494 -0.16727138 -0.16718822
-0.16717761 -0.16309822 -0.16178372 -0.16173923
-0.16166051 -0.16112537 -0.15998529 -0.15998120
-0.15994322 -0.15970371 -0.15967404 -0.15720774
-0.15372354 -0.15370153 -0.15366163 -0.15283685
-0.15282142 -0.15237807 -0.15237529 -0.15236740
-0.15235132 -0.15234200 -0.15233888 -0.15225772
-0.15224407 -0.15223197 -0.15222942 -0.15222460
-0.15220319 -0.15194206 -0.15193288 -0.15192785
-0.15190315 -0.15189357 -0.15188512 -0.14958408
-0.14837097 -0.14833486 -0.14829630 -0.14781356
-0.14779107 -0.14776484 -0.14775869 -0.14774454
-0.14769520 -0.14768793 -0.14766657 -0.14763126
-0.14762694 -0.14759745 -0.14759140 -0.14757783
-0.14757175 -0.14755536 -0.14754161 -0.14751102
-0.14750708 -0.14749002 -0.14745491 -0.14396609
-0.14290797 -0.14287356 -0.14285027 -0.14235346
-0.14233785 -0.14230477 -0.14216906 -0.14214937
-0.14213133 -0.14212255 -0.14209559 -0.14193275
-0.14191406 -0.14188771 -0.14186595 -0.14182900
-0.14181519 -0.14181177 -0.14180022 -0.14175138
-0.14172859 -0.14171255 -0.14169004 -0.13525700
-0.13386681 -0.13382878 -0.13380042 -0.13339457
-0.13339112 -0.13336892 -0.13312723 -0.13311584
-0.13306399 -0.13302041 -0.13301614 -0.13292252
-0.13289142 -0.13288845 -0.13282922 -0.13282340
-0.13275317 -0.13274238 -0.13271542 -0.13269642
-0.13269574 -0.13269192 -0.13267787 -0.11365426
-0.11105988 -0.11105116 -0.11104507 -0.11065615
-0.11063130 -0.11062010 -0.11057481 -0.11055600
-0.11049074 -0.11048611 -0.11047001 -0.10110784
-0.09653340 -0.09648125 -0.09636522 -0.09576755
-0.09572048 -0.09424552 -0.09354242 -0.09351493
-0.09344568 -0.09285990 -0.09281830 -0.09272860
-0.09269576 -0.09267206 -0.09258554 -0.09256605
-0.09253918 -0.09248605 -0.09246793 -0.09245219
-0.09239951 -0.09238738 -0.09237917 -0.09227408
-0.09223572 -0.09221361 -0.09218013 -0.09215790
-0.09213459 -0.08985080 -0.08956200 -0.08953954
-0.08947942 -0.08937555 -0.08934709 -0.08933337
-0.08931084 -0.08929249 -0.08927888 -0.08925366
-0.08922461 -0.07647070 -0.07444991 -0.07444436
-0.07444254 -0.07382809 -0.07382045 -0.07380367
-0.07377804 -0.07376462 -0.07370092 -0.07368847
-0.07366904 -0.06631707 -0.06492537 -0.06490009
-0.06483104 -0.06225356 -0.05995613 -0.05992707
-0.05988090 -0.05788029 -0.05785467 -0.05784533
-0.05780076 -0.05778941 -0.05778708 -0.05765018
-0.05764464 -0.05733828 -0.05733118 -0.05729268
-0.05728163 -0.05725316 -0.05724712 -0.05723925
-0.05722031 -0.05717776 -0.05715963 -0.05711808
-0.05707837 -0.05300875 -0.05113438 -0.05113225
-0.05110857 -0.05002120 -0.04999087 -0.04998214
-0.04979381 -0.04979176 -0.04963843 -0.04963301
-0.04961749 -0.04960412 -0.04959071 -0.04957429
-0.04944607 -0.04944255 -0.04934845 -0.04933372
-0.04932512 -0.04932185 -0.04931801 -0.04929640
-0.04928025 -0.04571529 -0.04510675 -0.04510141
-0.04505558 -0.04317446 -0.04314957 -0.04313692
-0.04292911 -0.04290852 -0.04290434 -0.04288893
-0.04284112 -0.04283342 -0.04281960 -0.04281681
-0.04280908 -0.04274871 -0.04273687 -0.04267880
-0.04266977 -0.04265378 -0.04262819 -0.04261801
-0.04260280 -0.04242332 -0.04235978 -0.04235046
-0.04233605 -0.04231732 -0.04230514 -0.04229908
-0.04224919 -0.04219357 -0.04219055 -0.04218488
-0.04216140 -0.04215638 -0.04214843 -0.04212410
-0.04211209 -0.04208577 -0.04207802 -0.04206639
-0.04205543 -0.04204398 -0.04203264 -0.04200987
-0.04199341 -0.03033637 -0.02885280 -0.02884588
-0.02884205 -0.02802898 -0.02801206 -0.02753153
-0.02751497 -0.02751390 -0.02745858 -0.02745817
-0.02744715 -0.02739515 -0.02738950 -0.02738056
-0.02735585 -0.02734854 -0.02733530 -0.02716724
-0.02715946 -0.02715230 -0.02714865 -0.02714269
-0.02711945 -0.01977300 -0.01957833 -0.01955987
-0.01955516 -0.01943992 -0.01942894 -0.01113112
-0.01048934 -0.01047614 -0.01045457 -0.00971267
-0.00970506 -0.00969560 -0.00969440 -0.00966718
-0.00965619 -0.00963790 -0.00962856 -0.00412015
-0.00398532 -0.00397291 -0.00394746 -0.00283114
-0.00280784 -0.00279360 -0.00262608 -0.00219924
-0.00218199 -0.00216700 -0.00216408 -0.00215818
-0.00215013 -0.00211475 -0.00211123 -0.00210369
-0.00209348 -0.00206052 -0.00205736 -0.00205308
-0.00204357 -0.00204018 -0.00201825 0.02650205
0.02654961 0.02657634 0.03033669 0.03332707
0.03333662 0.03337300 0.03369633 0.03371059
0.03383530 0.03384294 0.03387553 0.03388144
0.03389777 0.03393084 0.03394228 0.03394849
0.03413260 0.03415114 0.03416576 0.03421566
0.03421749 0.03423150 0.03426731 0.03427593
0.03427853 0.03428914 0.03429196 0.03430945
0.03431763 0.03432131 0.03432890 0.03435511
0.03436835 0.03437483 0.03442118 0.03612704
0.03613154 0.03613970 0.03669660 0.03673631
0.03696359 0.03696561 0.03697210 0.03701764
0.03702624 0.03703320 0.03705976 0.03720910
0.03727846 0.03729262 0.03730133 0.03732719
0.03733284 0.03733850 0.03744749 0.03745256
0.03747002 0.03747545 0.03748741 0.04625355
0.04626982 0.04628670 0.04699928 0.04747368
0.04749401 0.04751476 0.04760006 0.04899930
0.04900273 0.04901675 0.05071764 0.05072481
0.05085076 0.05085475 0.05086654 0.05086979
0.05087709 0.05088591 0.05093292 0.05322586
0.05322987 0.05323458 0.05431504 0.05445050
0.05447132 0.05447548 0.05448680 0.05449968
0.05456278 0.05457099 0.05459471 0.05788169
0.05789966 0.05792876 0.06045745 0.06177062
0.06179827 0.06188277 0.06189837 0.06191313
0.06223670 0.06224928 0.06229902 0.06231385
0.06232538 0.06233650 0.06234065 0.06234677
0.06235051 0.06235795 0.06236090 0.06237562
0.06240672 0.06241970 0.06246373 0.06249692
0.06251992 0.06252686 0.06253862 0.06253940
0.06257193 0.06432326 0.06434199 0.06435703
0.06514215 0.06531440 0.06535064 0.06539090
0.06540091 0.06543361 0.06545018 0.06546549
0.06549656 0.06557749 0.06558603 0.06559956
0.06560484 0.06564487 0.06567527 0.06568167
0.06569193 0.06569842 0.06573996 0.06575026
0.06577172 0.06602560 0.06603500 0.06605611
0.06626892 0.06627665 0.06629834 0.06675855
0.06678882 0.06679629 0.06683873 0.06684682
0.06688239 0.06694083 0.06695193 0.06697946
0.06699316 0.06701720 0.06704159 0.06715859
0.06717138 0.06719073 0.06721900 0.06722978
0.06724991 0.06866672 0.06868238 0.06868820
0.06890198 0.06890459 0.06891040 0.06892143
0.06893028 0.06894362 0.06895486 0.06897393
0.06897552 0.06899278 0.06899425 0.06899940
0.06900484 0.06900840 0.06901370 0.06909109
0.06909331 0.06909879 0.06911048 0.06912664
0.06913047 0.08369176 0.08371883 0.08374505
0.08750879 0.08754616 0.08755324 0.08839544
0.08841665 0.08844981 0.09069335 0.09070117
0.09070538 0.09074399 0.09075502 0.09077637
0.09078353 0.09079151 0.09087108 0.09093211
0.09094589 0.09096975 0.09097863 0.09101633
0.09102959 0.09106686 0.09110643 0.09114287
0.09116111 0.09118825 0.09120124 0.09134408
0.09176670 0.09177266 0.09178833 0.09216889
0.09217604 0.09218368 0.09238762 0.09248505
0.09249784 0.09249965 0.09257573 0.09258647
0.09285332 0.09286743 0.09287652 0.09287847
0.09288739 0.09289703 0.09293211 0.09293458
0.09294711 0.09299419 0.09300269 0.09301142
0.09301549 0.09301897 0.09311146 0.09315253
0.09316355 0.09317148 0.09323206 0.09324164
0.09329012 0.09330712 0.09332270 0.09548201
0.09549128 0.09552148 0.09655367 0.09657640
0.09658059 0.09676272 0.09676762 0.09677333
0.09679328 0.09679728 0.09681791 0.09689892
0.09691253 0.09692726 0.09695249 0.09696704
0.09696785 0.09703149 0.09705691 0.09706160
0.09742175 0.09743033 0.09744317 0.09752976
0.09754808 0.09755759 0.09765889 0.09766600
0.09768411 0.09769915 0.09770417 0.09772248
0.09772505 0.09773050 0.09774998 0.10058718
0.10059715 0.10065534 0.10113926 0.10141937
0.10145687 0.10149658 0.10152619 0.10155864
0.10165100 0.10166586 0.10170464 0.10181350
0.10182633 0.10184244 0.10186246 0.10189776
0.10190327 0.10194444 0.10195114 0.10201800
0.10208005 0.10213354 0.10214433 0.10306107
0.10306814 0.10311363 0.10322904 0.10325017
0.10325364 0.10331972 0.10333713 0.10335622
0.10336771 0.10338015 0.10339666 0.10936466
0.10943325 0.10944567 0.11093038 0.11095400
0.11097825 0.11109944 0.11116284 0.11119151
0.11123886 0.11125776 0.11127651 0.11132557
0.11133645 0.11133929 0.11135115 0.11136383
0.11137822 0.11138424 0.11139339 0.11147533
0.11148814 0.11149398 0.11152069 0.11287467
0.11287912 0.11292032 0.11305955 0.11307214
0.11307903 0.11311779 0.11312162 0.11316142
0.11319068 0.11319698 0.11319870 0.11320797
0.11321240 0.11321448 0.11322423 0.11322841
0.11323062 0.11323498 0.11324216 0.11325065
0.11326010 0.11327546 0.11329123 0.12126378
0.12128612 0.12131163 0.12266008 0.12268875
0.12273178 0.12276513 0.12281280 0.12282875
0.12288567 0.12291952 0.12292598 0.12382594
0.12384402 0.12387011 0.12395099 0.12442964
0.12444915 0.12464833 0.12467121 0.12468073
0.12475991 0.12477080 0.12477931 0.12479156
0.12480527 0.12481281 0.12482162 0.12484273
0.12489519 0.12490843 0.12491088 0.12492733
0.12494130 0.12494217 0.12495216 0.13093892
0.13094430 0.13097378 0.13226014 0.13226784
0.13227109 0.13233460 0.13247004 0.13247873
0.13248166 0.13262570 0.13262640 0.13334647
0.13335896 0.13339115 0.13380490 0.13381721
0.13381813 0.13386862 0.13389276 0.13389934
0.13390970 0.13394807 0.13397123 0.13398774
0.13400302 0.13402699 0.13403102 0.13414144
0.13417781 0.13420382 0.13421601 0.13424158
0.13425119 0.13425754 0.13432200 0.13825100
0.13827655 0.13829515 0.13929459 0.13929894
0.13951186 0.13952351 0.13953321 0.13961762
0.13968851 0.13971564 0.13972880 0.13980896
0.13982759 0.13984645 0.13985888 0.13987326
0.13988577 0.13991213 0.14004128 0.14005089
0.14006782 0.14009153 0.14009660 0.14202050
0.14224104 0.14224341 0.14227059 0.14264918
0.14265919 0.14291762 0.14294965 0.14302212
0.14327349 0.14334900 0.14335610 0.14339466
0.14344075 0.14345701 0.14353222 0.14358163
0.14359641 0.14511386 0.14513189 0.14520797
0.14534392 0.14542237 0.14542973 0.14546200
0.14550782 0.14585983 0.14587431 0.14588066
0.14591418 0.14592320 0.14593472 0.14596242
0.14599832 0.14601682 0.14602817 0.14604892
0.14607110 0.14613717 0.14620697 0.14623433
0.14627227 0.14833210 0.14834179 0.14839164
0.14843513 0.14844365 0.14848966 0.14851895
0.14858323 0.16102447 0.16104716 0.16106683
0.16228976 0.16230126 0.16231928 0.16250510
0.16252124 0.16253742 0.16278946 0.16280860
0.16282487 0.16391749 0.16394201 0.16398181
0.16417395 0.16419804 0.16426388 0.16430391
0.16431057 0.16431668 0.16432281 0.16433474
0.16434382 0.16435984 0.16437804 0.16438988
0.16439945 0.18046907 0.18048867 0.18051227
0.18114008 0.18114687 0.18133255 0.18133825
0.18134735 0.18152422 0.18155089 0.18156893
0.18165743 0.19170733 0.19175029 0.19181236
0.21555253
Fermi Energy [eV] : 5.865483
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27202109 -0.24635584 -0.23737690 -0.23735733
-0.23733769 -0.23696123 -0.23695808 -0.23496230
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-0.11099055 -0.11098035 -0.11096739 -0.11061192
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-0.09644602 -0.09639552 -0.09627171 -0.09570361
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-0.09338483 -0.09280479 -0.09276783 -0.09267085
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-0.08942583 -0.08932343 -0.08929682 -0.08927882
-0.08925729 -0.08923643 -0.08922165 -0.08919876
-0.08916888 -0.07636131 -0.07438417 -0.07438146
-0.07437198 -0.07377987 -0.07375225 -0.07374896
-0.07371825 -0.07370827 -0.07363824 -0.07362129
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-0.05980240 -0.05779786 -0.05776027 -0.05775803
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-0.04216969 -0.04212937 -0.04211152 -0.04210880
-0.04208846 -0.04208287 -0.04207565 -0.04204447
-0.04204123 -0.04202151 -0.04201234 -0.04199337
-0.04198301 -0.04197016 -0.04196224 -0.04193934
-0.04190846 -0.03026138 -0.02879643 -0.02878897
-0.02878200 -0.02797013 -0.02795111 -0.02748247
-0.02746276 -0.02745794 -0.02740624 -0.02740108
-0.02739304 -0.02734925 -0.02734231 -0.02733301
-0.02730007 -0.02728550 -0.02725857 -0.02711619
-0.02710748 -0.02710333 -0.02709136 -0.02708808
-0.02706869 -0.01971023 -0.01952834 -0.01951160
-0.01950620 -0.01939210 -0.01937067 -0.01106039
-0.01042865 -0.01041446 -0.01039338 -0.00965219
-0.00964403 -0.00963815 -0.00963533 -0.00960803
-0.00959817 -0.00957177 -0.00956426 -0.00403292
-0.00391807 -0.00390137 -0.00387348 -0.00276104
-0.00273540 -0.00270935 -0.00252837 -0.00212684
-0.00211036 -0.00210225 -0.00209873 -0.00208353
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-0.00203337 -0.00200458 -0.00199720 -0.00197948
-0.00197176 -0.00196143 -0.00193809 0.02671048
0.02673926 0.02679402 0.03041645 0.03340473
0.03341863 0.03344758 0.03375906 0.03378064
0.03390725 0.03394139 0.03395014 0.03396917
0.03397268 0.03400071 0.03400890 0.03402649
0.03418933 0.03421299 0.03422508 0.03426240
0.03426824 0.03428089 0.03432395 0.03434079
0.03436121 0.03437041 0.03437993 0.03439496
0.03440192 0.03441336 0.03442135 0.03443155
0.03443440 0.03446384 0.03447735 0.03620224
0.03622675 0.03623502 0.03679828 0.03680596
0.03704667 0.03707182 0.03709388 0.03709730
0.03710265 0.03711670 0.03717105 0.03728832
0.03737162 0.03738448 0.03739327 0.03740624
0.03741752 0.03743352 0.03753261 0.03754849
0.03755772 0.03757641 0.03757873 0.04633772
0.04635579 0.04637023 0.04706264 0.04754416
0.04756708 0.04759076 0.04767436 0.04909965
0.04910347 0.04911786 0.05080310 0.05082276
0.05094115 0.05094748 0.05095667 0.05096169
0.05097100 0.05098000 0.05101956 0.05332428
0.05332722 0.05333936 0.05440990 0.05453919
0.05456199 0.05456476 0.05457945 0.05459269
0.05464663 0.05465818 0.05467977 0.05798525
0.05800034 0.05803236 0.06054207 0.06185539
0.06191500 0.06197230 0.06199098 0.06200657
0.06230100 0.06231031 0.06237322 0.06239166
0.06239848 0.06240748 0.06241361 0.06241883
0.06242888 0.06243729 0.06245436 0.06246464
0.06248641 0.06249719 0.06254597 0.06258976
0.06259438 0.06260112 0.06261480 0.06262427
0.06266332 0.06439711 0.06441558 0.06443174
0.06521421 0.06539588 0.06542914 0.06546448
0.06547575 0.06550545 0.06552367 0.06553903
0.06556642 0.06565486 0.06565945 0.06567476
0.06567870 0.06572053 0.06574474 0.06575480
0.06576369 0.06577910 0.06581542 0.06583124
0.06584951 0.06611466 0.06612218 0.06614588
0.06635584 0.06636000 0.06637347 0.06685268
0.06686289 0.06688250 0.06691395 0.06692087
0.06698649 0.06700879 0.06703746 0.06706025
0.06707091 0.06709195 0.06713210 0.06724980
0.06725712 0.06727980 0.06728781 0.06730025
0.06731762 0.06873823 0.06875352 0.06876365
0.06897228 0.06898427 0.06899129 0.06899684
0.06901715 0.06902221 0.06902802 0.06904124
0.06905136 0.06906402 0.06907034 0.06907309
0.06908738 0.06909297 0.06909518 0.06916270
0.06916637 0.06918108 0.06918990 0.06920175
0.06921668 0.08378577 0.08381716 0.08384150
0.08757604 0.08760811 0.08761407 0.08846453
0.08848828 0.08852757 0.09075803 0.09077802
0.09078607 0.09081749 0.09084076 0.09086454
0.09086649 0.09088838 0.09095555 0.09100084
0.09101920 0.09102083 0.09105665 0.09108158
0.09111045 0.09113247 0.09116940 0.09121815
0.09123418 0.09127041 0.09128934 0.09141301
0.09184463 0.09185318 0.09187811 0.09224038
0.09225295 0.09226117 0.09247806 0.09255365
0.09256096 0.09256620 0.09267070 0.09267168
0.09292408 0.09294107 0.09294199 0.09296143
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0.09301281 0.09305491 0.09306985 0.09308509
0.09309459 0.09310611 0.09318166 0.09321118
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0.09334323 0.09336017 0.09337448 0.09555484
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0.09775548 0.09777253 0.09777555 0.09778355
0.09778665 0.09780465 0.09781423 0.10066392
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0.11332389 0.11333453 0.11334928 0.12132842
0.12136036 0.12138739 0.12273002 0.12274932
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0.12294630 0.12297584 0.12299091 0.12389254
0.12390794 0.12393030 0.12402363 0.12448804
0.12452244 0.12469907 0.12472787 0.12473962
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0.12496589 0.12497001 0.12498403 0.12498657
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0.14269973 0.14296762 0.14299991 0.14306821
0.14333114 0.14339689 0.14340385 0.14344631
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0.14603409 0.14606801 0.14608024 0.14609445
0.14612633 0.14618023 0.14625078 0.14627798
0.14631791 0.14836430 0.14839451 0.14843100
0.14848066 0.14848547 0.14852712 0.14857282
0.14863497 0.16107783 0.16109966 0.16112086
0.16234495 0.16235776 0.16237459 0.16255587
0.16257200 0.16258801 0.16283967 0.16285671
0.16287036 0.16396409 0.16398658 0.16402421
0.16423011 0.16423500 0.16431137 0.16434794
0.16435089 0.16436245 0.16436541 0.16438066
0.16439136 0.16440446 0.16442526 0.16443736
0.16444686 0.18050744 0.18052974 0.18055248
0.18118654 0.18119808 0.18136635 0.18137971
0.18140205 0.18156093 0.18159130 0.18160723
0.18170328 0.19175225 0.19183311 0.19200650
Fermi Energy [eV] : 5.224763
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21582543 0.21618992 0.21620137 0.21627045
0.21645541 0.21973109 0.22006756 0.22024302
0.22025753 0.22029738 0.22030305 0.23318892
0.23495597 0.23497334 0.23500496 0.23549037
0.23550351 0.23654334 0.23772394 0.23773228
0.23774703 0.23795516 0.23803241 0.23813828
0.23818803 0.23820995 0.23832871 0.23833751
0.23837534 0.24427933 0.24838423 0.24843583
0.24846786 0.24942721 0.24946265 0.24947194
0.24962290 0.24963410 0.24973219 0.25002033
0.25007439 0.25009907 0.25012678 0.25013767
0.25015058 0.25017266 0.25018777 0.25019728
0.25020634 0.25022078 0.25024458 0.25024746
0.25026558 0.25027029 0.25028923 0.25029997
0.25033360 0.25255673 0.25271966 0.25273605
0.25274969 0.25279813 0.25280881 0.25993494
0.26275526 0.26281114 0.26282912 0.26494937
0.26505241 0.26540051 0.26543713 0.26544933
0.26587856 0.26591996 0.26595570 0.26598201
0.26601581 0.26602556 0.26606866 0.26607932
0.26610883 0.26629590 0.26632161 0.26633452
0.26635089 0.26636432 0.26637034 0.26637631
0.26696653 0.26698291 0.26698784 0.26717030
0.26744670 0.26749925 0.26751858 0.26753596
0.26754462 0.26761568 0.26767802 0.26769862
0.26773832 0.26778658 0.26780698 0.26781854
0.26782545 0.26783345 0.26783894 0.26788438
0.26788470 0.26790766 0.26791528 0.26794325
0.26795868 0.26797667 0.26802335 0.26804343
0.26805211 0.26805400 0.26806168 0.26807059
0.26809355 0.26811117 0.26812148 0.26815185
0.26816076 0.27338233 0.27525528 0.27527242
0.27532331 0.27651203 0.27654712 0.27655865
0.27659792 0.27678027 0.27679960 0.27685581
0.27688087 0.27689943 0.27693220 0.27694560
0.27694682 0.27696720 0.27700084 0.27701990
0.27704671 0.27705862 0.27709085 0.27709520
0.27714134 0.27857600 0.27918563 0.27921396
0.27923258 0.27989286 0.27993419 0.27994691
0.28012628 0.28013446 0.28015988 0.28016591
0.28018222 0.28020223 0.28022247 0.28025420
0.28031163 0.28037507 0.28038268 0.28040233
0.28044438 0.28044890 0.28045968 0.28047894
0.28050840 0.28285996 0.28287806 0.28289708
0.28335759 0.28376407 0.28378244 0.28401428
0.28403527 0.28404388 0.28412853 0.28415254
0.28415818 0.28416833 0.28417426 0.28419939
0.28421213 0.28422335 0.28422598 0.28423460
0.28424766 0.28425173 0.28426690 0.28427272
0.28428906 0.28429914 0.28432824 0.28434695
0.28436008 0.28438676 0.28443259 0.28445230
0.28446694 0.28448595 0.28450230 0.28451757
0.28453401 0.28771601 0.28774743 0.28779176
0.29335234 0.29418504 0.29425078 0.29426491
0.29471130 0.29472174 0.29510617 0.29514851
0.29517610 0.29530729 0.29531157 0.29532323
0.29534556 0.29535617 0.29537023 0.29542414
0.29543153 0.29545541 0.29565476 0.29567050
0.29568175 0.29569595 0.29570866 0.29572791
0.29903623 0.29911146 0.29913338 0.29914695
0.30013271 0.30017282 0.30020589 0.30022773
0.30024178 0.30038273 0.30038644 0.30041181
0.30045028 0.30045641 0.30049306 0.30062950
0.30064081 0.30065501 0.30066448 0.30069890
0.30071544 0.30073014 0.30074403 0.30075219
0.30342203 0.30362762 0.30365154 0.30368960
0.30524979 0.30527087 0.30527938 0.30553657
0.30554894 0.30556613 0.30562933 0.30563507
0.30645800 0.30657707 0.30659129 0.30660702
0.30704159 0.30705130 0.30706212 0.30718444
0.30719010 0.30727234 0.30727636 0.30728714
0.30729070 0.30729665 0.30730642 0.30734994
0.30735496 0.30736567 0.30737427 0.30739338
0.30747941 0.30749613 0.30750373 0.30754600
0.30816052 0.30817762 0.30818329 0.30869846
0.30870960 0.30891500 0.30892866 0.30893845
0.30915967 0.30917597 0.30919808 0.30934318
0.31056977 0.31059265 0.31060462 0.31097632
0.31098401 0.31100038 0.31112594 0.31115869
0.31116557 0.31117674 0.31118585 0.31121257
0.31123579 0.31126127 0.31128173 0.31134121
0.31137557 0.31138476 0.31140399 0.31142563
0.31147838 0.31148903 0.31150242 0.31152340
0.31633478 0.31635881 0.31637116 0.31670505
0.31708987 0.31710265 0.31711121 0.31727576
0.31759191 0.31760042 0.31760721 0.31761578
0.31762269 0.31762771 0.31764477 0.31766335
0.31769113 0.31769527 0.31786193 0.31788723
0.31790903 0.31797060 0.31799971 0.31804580
0.31808002 0.31809457 0.31885603 0.32213892
0.32217189 0.32219484 0.32334263 0.32335348
0.32336243 0.32336704 0.32337229 0.32338377
0.32341393 0.32342666 0.32348109 0.32348432
0.32350187 0.32352041 0.32355146 0.32613263
0.32669757 0.32671146 0.32672011 0.32789418
0.32791447 0.32792530 0.32799870 0.32800712
0.32801376 0.32801991 0.32802628 0.32803677
0.32806933 0.32807656 0.32820178 0.32820706
0.32822403 0.32823078 0.32823748 0.32824773
0.32825381 0.32825580 0.32826834 0.32919759
0.32920091 0.32922032 0.32940003 0.32942632
0.32947147 0.32948341 0.32949634 0.32954767
0.32955862 0.32956689 0.32957122 0.32963423
0.32965803 0.32967461 0.32967942 0.32968246
0.32971249 0.32973220 0.32973978 0.32975374
0.32976632 0.32977904 0.32978775 0.32981117
0.32982043 0.32983168 0.33005569 0.33006576
0.33007441 0.33033293 0.33034137 0.33035200
0.33042035 0.33043216 0.33045270 0.33693835
0.33698357 0.33699228 0.33765360 0.33780654
0.33782292 0.33791757 0.33793694 0.33798640
0.33816345 0.33817128 0.33819959 0.33820214
0.33825492 0.33826369 0.33827223 0.33831274
0.33836422 0.33841325 0.33843973 0.33844834
0.33854190 0.33857059 0.33859504 0.33867716
0.33943187 0.33945244 0.33945401 0.33978257
0.33978462 0.33979403 0.33993658 0.33995130
0.33995851 0.33996261 0.33996577 0.33997719
0.33998117 0.33998996 0.34007657 0.34009014
0.34012387 0.34013277 0.34013567 0.34023713
0.34024079 0.34025290 0.34027456 0.35091751
0.35094232 0.35096177 0.35120830 0.35152890
0.35154593 0.35154982 0.35156050 0.35160559
0.35165952 0.35167007 0.35169764 0.35423188
0.35423711 0.35425102 0.35470430 0.35474092
0.35475526 0.35477957 0.35479449 0.35481324
0.35485036 0.35486501 0.35489425 0.35632422
0.35681827 0.35684202 0.35686928 0.35747544
0.35748703 0.35763989 0.35764585 0.35766430
0.35779456 0.35781088 0.35781604 0.35789104
0.35789236 0.35791274 0.35802401 0.35802629
0.35805194 0.35811302 0.35812726 0.35819050
0.35819967 0.35822321 0.35825471 0.35863491
0.35943058 0.35946756 0.35947365 0.36018356
0.36020288 0.36021977 0.36022573 0.36025892
0.36030391 0.36032463 0.36036548 0.36044848
0.36046554 0.36047527 0.36048830 0.36051032
0.36052086 0.36053066 0.36053755 0.36064360
0.36064744 0.36076057 0.36076945 0.36079076
0.36079233 0.36079671 0.36081914 0.36082308
0.36083101 0.36306575 0.36309002 0.36309287
0.36332418 0.36362913 0.36364238 0.36364305
0.36365361 0.36365702 0.36375552 0.36377104
0.36377696 0.36388912 0.36389635 0.36390606
0.36391460 0.36392015 0.36392429 0.36392588
0.36393497 0.36394101 0.36399019 0.36399229
0.36400350 0.36535204 0.36546426 0.36550512
0.36551936 0.36565576 0.36566469 0.36567144
0.36568037 0.36569266 0.36570522 0.36572783
0.36573796 0.36580170 0.36580923 0.36584187
0.36586347 0.36588100 0.36588900 0.36591768
0.36592140 0.36593032 0.36593574 0.36595245
0.36596806 0.37131741 0.37134485 0.37135266
0.37172812 0.37173372 0.37180786 0.37181671
0.37181780 0.37185256 0.37187982 0.37189551
0.37198275 0.38238861 0.38292650 0.38297104
0.38297872 0.38381041 0.38381774 0.38382645
0.38386352 0.38387452 0.38396222 0.38397607
0.38400683 0.38476652 0.38477664 0.38479810
0.38510700 0.38515141 0.38517122 0.38518397
0.38522195 0.38524226 0.38528899 0.38530942
0.38531284 0.39313962 0.39345462 0.39346969
0.39347424 0.39494821 0.39496011 0.39496681
0.39497072 0.39497521 0.39498272 0.39499575
0.39500592 0.39505922 0.39506248 0.39507585
0.39507709 0.39508240 0.39509173 0.39509375
0.39512031 0.39520267 0.39521499 0.39522394
0.39526629 0.39649062 0.39652436 0.39654592
0.39730140 0.39731432 0.39731731 0.39776767
0.39777608 0.39779600 0.39782916 0.39785231
0.39785923 0.39787378 0.39789122 0.39789457
0.39799011 0.39799217 0.39799287 0.39803441
0.39804160 0.39808381 0.39809286 0.39809921
0.39820478 0.40304752 0.40429601 0.40430515
0.40430891 0.40638278 0.40640223 0.40641512
0.40685160 0.40687000 0.40687844 0.40706772
0.40707703 0.40709362 0.40710480 0.40710713
0.40712272 0.40720812 0.40733713 0.40734771
0.40736416 0.40737476 0.40739096 0.40739750
0.40741078 0.40741476 0.40742942 0.40743664
0.40745637 0.40746115 0.40746903 0.40754486
0.40755301 0.40755942 0.40758050 0.40759970
0.40761071 0.40764406 0.40779699 0.40781299
0.40782038 0.40810863 0.40811852 0.40817310
0.40818200 0.40818988 0.40823212 0.40824118
0.40825411 0.40937746 0.40938523 0.40943536
0.40956463 0.40958615 0.40965000 0.40965842
0.40966624 0.40967041 0.40969018 0.40969890
0.40971501 0.40973328 0.40973494 0.40974535
0.40975861 0.40977438 0.40979424 0.40980586
0.40981300 0.40983778 0.40986888 0.40989332
0.40990533 0.41079462 0.41086861 0.41088366
0.41091657 0.41092442 0.41093422 0.41096173
0.41097131 0.41097449 0.41103383 0.41106303
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3.41790212 3.41792873 3.41837660 3.41839636
3.41841139 3.41847866 3.41849029 3.41854306
3.41857377 3.41858075 3.41859395 3.41859847
3.41860171 3.41860753 3.41861092 3.41861830
3.41863786 3.41864061 3.41865393 3.41876028
3.41877913 3.41881327 3.41881913 3.41882832
3.41884260 3.41887478 3.41892432 3.41892974
3.41894834 3.41897203 3.41901350 3.41901931
3.41909124 3.41910845 3.41914964 3.41916714
3.41918094 3.41919362 3.41927080 3.41927642
3.41928259 3.41934611 3.41935261 3.41938363
3.41939948 3.41940853 3.41942430 3.41945838
3.41947203 3.41948375 3.41949427 3.41950306
3.41950791 3.41952439 3.41952594 3.41959019
3.41977491 3.41978995 3.41979504 3.41986184
3.41986915 3.41988207 3.41990106 3.41991121
3.41993964 3.41994793 3.41995447 3.41996130
3.41996976 3.42002774 3.42003791 3.42005301
3.42006930 3.42010978 3.42021463 3.42022326
3.42023006 3.42024147 3.42025707 3.42026652
3.42039737 3.42040215 3.42041383 3.42043999
3.42044482 3.42045203 3.42047143 3.42047798
3.42048112 3.42050078 3.42051481 3.42052630
3.42061456 3.42064386 3.42065194 3.42066379
3.42066986 3.42068970 3.42118483 3.42125063
3.42126204 3.42127497 3.42129163 3.42132489
3.42133652 3.42136312 3.42137472 3.42142030
3.42143641 3.42145911 3.42163447 3.42164111
3.42165486 3.42166951 3.42168939 3.42177552
3.42177595 3.42179141 3.42186327 3.42187528
3.42191644 3.42192515 3.42193733 3.42197694
3.42198151 3.42200118 3.42203337 3.42204014
3.42227370 3.42228803 3.42229277 3.42230050
3.42230825 3.42231360 3.42232254 3.42232521
3.42233245 3.42233850 3.42234495 3.42235136
3.42235749 3.42235902 3.42236641 3.42237366
3.42237527 3.42238020 3.42238261 3.42238567
3.42239160 3.42239908 3.42240025 3.42240690
3.42241039 3.42241974 3.42242557 3.42244201
3.42244620 3.42245136 3.42245478 3.42245957
3.42246356 3.42247045 3.42247621 3.42248246
3.42275539 3.42276410 3.42277203 3.42278594
3.42280474 3.42281054 3.42281495 3.42281857
3.42282718 3.42284095 3.42285074 3.42285711
3.42343449 3.42343938 3.42344364 3.42347783
3.42348161 3.42348390 3.47549712
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21518744 0.21627419 0.21629655 0.21631655
0.21650657 0.21653348 0.21989671 0.22019784
0.22037254 0.22038368 0.22042713 0.22043695
0.23348761 0.23512689 0.23514181 0.23514782
0.23562827 0.23563969 0.23676094 0.23784916
0.23787330 0.23789873 0.23810025 0.23814886
0.23831696 0.23834665 0.23839683 0.23843146
0.23845559 0.23846734 0.24448873 0.24852029
0.24857076 0.24857999 0.24956633 0.24959534
0.24960312 0.24976847 0.24980183 0.24986922
0.25016730 0.25019659 0.25020800 0.25025171
0.25026654 0.25028001 0.25029960 0.25032015
0.25032449 0.25034137 0.25035635 0.25036207
0.25037281 0.25038608 0.25039689 0.25041561
0.25042275 0.25046381 0.25271494 0.25285818
0.25286395 0.25288500 0.25290289 0.25293384
0.26012950 0.26293983 0.26299748 0.26301234
0.26512883 0.26517544 0.26554358 0.26559262
0.26560756 0.26600759 0.26603034 0.26604045
0.26611077 0.26612680 0.26617088 0.26618095
0.26619557 0.26620983 0.26642698 0.26643179
0.26643993 0.26645571 0.26646873 0.26650552
0.26654053 0.26708594 0.26710368 0.26711217
0.26730617 0.26755909 0.26759778 0.26762318
0.26763652 0.26767153 0.26775112 0.26781117
0.26782812 0.26784623 0.26787312 0.26790329
0.26792628 0.26793520 0.26794123 0.26795097
0.26799053 0.26800467 0.26801140 0.26804676
0.26806239 0.26806797 0.26808345 0.26810981
0.26814570 0.26815232 0.26815532 0.26816914
0.26818936 0.26820494 0.26822772 0.26824240
0.26825327 0.26826136 0.27352172 0.27539420
0.27540501 0.27543135 0.27665036 0.27667129
0.27669356 0.27672946 0.27688109 0.27690640
0.27695949 0.27697468 0.27699812 0.27705646
0.27706852 0.27709136 0.27709380 0.27710043
0.27712034 0.27712466 0.27716670 0.27717037
0.27719153 0.27722872 0.27869839 0.27928200
0.27931616 0.27933054 0.28003880 0.28007523
0.28012150 0.28022827 0.28023353 0.28025012
0.28026952 0.28027447 0.28029785 0.28032582
0.28035935 0.28044099 0.28046378 0.28048139
0.28052901 0.28053148 0.28055006 0.28056337
0.28058262 0.28059833 0.28298947 0.28300811
0.28301999 0.28347664 0.28386462 0.28387728
0.28411448 0.28413231 0.28417098 0.28423985
0.28424716 0.28426171 0.28427400 0.28428346
0.28429038 0.28431637 0.28432587 0.28433605
0.28434701 0.28435028 0.28436066 0.28437658
0.28438145 0.28439734 0.28441592 0.28443952
0.28445088 0.28445696 0.28449690 0.28453292
0.28456239 0.28456917 0.28458770 0.28460263
0.28461976 0.28463464 0.28781933 0.28784749
0.28788347 0.29351072 0.29431727 0.29436944
0.29438778 0.29482365 0.29484867 0.29525176
0.29529316 0.29530847 0.29540486 0.29540754
0.29544736 0.29547963 0.29548329 0.29549715
0.29553674 0.29554507 0.29556225 0.29577591
0.29578032 0.29579788 0.29580210 0.29581449
0.29584401 0.29917869 0.29927472 0.29929446
0.29930765 0.30027010 0.30027467 0.30032455
0.30035837 0.30038580 0.30050258 0.30051182
0.30053052 0.30055103 0.30056655 0.30059010
0.30072695 0.30074329 0.30075749 0.30076110
0.30081037 0.30082443 0.30084757 0.30085341
0.30087494 0.30352411 0.30376178 0.30378614
0.30381467 0.30534832 0.30536232 0.30536661
0.30563033 0.30564272 0.30565891 0.30571333
0.30573247 0.30656737 0.30668482 0.30669027
0.30669845 0.30713234 0.30714956 0.30717854
0.30727069 0.30727794 0.30736212 0.30736519
0.30736830 0.30740426 0.30740721 0.30741446
0.30744661 0.30745513 0.30745763 0.30747341
0.30748803 0.30756661 0.30759581 0.30760936
0.30763938 0.30826919 0.30827618 0.30829334
0.30879852 0.30879943 0.30901510 0.30902426
0.30903782 0.30925341 0.30926637 0.30928812
0.30943225 0.31068617 0.31071985 0.31073477
0.31108144 0.31111562 0.31114149 0.31124587
0.31125320 0.31128080 0.31131188 0.31131579
0.31133029 0.31135081 0.31136383 0.31138596
0.31144193 0.31146533 0.31149810 0.31150683
0.31155041 0.31157866 0.31159559 0.31161791
0.31164551 0.31644575 0.31646948 0.31647926
0.31680648 0.31719077 0.31720234 0.31721090
0.31738303 0.31769084 0.31770196 0.31771154
0.31771753 0.31772168 0.31773960 0.31775372
0.31776795 0.31778489 0.31779422 0.31798370
0.31799373 0.31801739 0.31806752 0.31810384
0.31814213 0.31817874 0.31819064 0.31893615
0.32223687 0.32227384 0.32229807 0.32344141
0.32344736 0.32345691 0.32345845 0.32346508
0.32347295 0.32350319 0.32351478 0.32356497
0.32357362 0.32359533 0.32360989 0.32363897
0.32624375 0.32679124 0.32682026 0.32683013
0.32799472 0.32800741 0.32803485 0.32808719
0.32810725 0.32811112 0.32812307 0.32813207
0.32814140 0.32815026 0.32816117 0.32829171
0.32830425 0.32831218 0.32832354 0.32832725
0.32833178 0.32835158 0.32836005 0.32836508
0.32929239 0.32929700 0.32931519 0.32947966
0.32952232 0.32959223 0.32960067 0.32961091
0.32963841 0.32964306 0.32966031 0.32968203
0.32971654 0.32974121 0.32976763 0.32977736
0.32978710 0.32980532 0.32982210 0.32983761
0.32984301 0.32986246 0.32986434 0.32987330
0.32990043 0.32991435 0.32992631 0.33013753
0.33015038 0.33015720 0.33041233 0.33042258
0.33043511 0.33050545 0.33050828 0.33052184
0.33704462 0.33708450 0.33708959 0.33772414
0.33789792 0.33792503 0.33800560 0.33802527
0.33807802 0.33824815 0.33826393 0.33828410
0.33829708 0.33834337 0.33835753 0.33837297
0.33841709 0.33845200 0.33852304 0.33852827
0.33855944 0.33863345 0.33866557 0.33868225
0.33876594 0.33954351 0.33956086 0.33957091
0.33988051 0.33989255 0.33989743 0.34001095
0.34002292 0.34002545 0.34004409 0.34004864
0.34006063 0.34006459 0.34007179 0.34017271
0.34019164 0.34021901 0.34022497 0.34022990
0.34030852 0.34031706 0.34032595 0.34037817
0.35105963 0.35107379 0.35112166 0.35139317
0.35162355 0.35163861 0.35165894 0.35167671
0.35170460 0.35173221 0.35176695 0.35177598
0.35435935 0.35437184 0.35439249 0.35481374
0.35485137 0.35486438 0.35489395 0.35490015
0.35491963 0.35495496 0.35496947 0.35499859
0.35643276 0.35693528 0.35694923 0.35698636
0.35759269 0.35760205 0.35776571 0.35777251
0.35779380 0.35791886 0.35792622 0.35793515
0.35798440 0.35799303 0.35801085 0.35812101
0.35812837 0.35815777 0.35821830 0.35823248
0.35829714 0.35830437 0.35832505 0.35835005
0.35872380 0.35952129 0.35955231 0.35956995
0.36027080 0.36029036 0.36030410 0.36030431
0.36034761 0.36037993 0.36040359 0.36044361
0.36053437 0.36053925 0.36055794 0.36056975
0.36058738 0.36059422 0.36060848 0.36062245
0.36070730 0.36072620 0.36084444 0.36085400
0.36086005 0.36088230 0.36089012 0.36090865
0.36091558 0.36092381 0.36317694 0.36321440
0.36322641 0.36348628 0.36372048 0.36373119
0.36374208 0.36375473 0.36377166 0.36383434
0.36385339 0.36387495 0.36398413 0.36399382
0.36400180 0.36400968 0.36401407 0.36402577
0.36403802 0.36405712 0.36406211 0.36406970
0.36408356 0.36408524 0.36547896 0.36556759
0.36561134 0.36562092 0.36575778 0.36576259
0.36577320 0.36579044 0.36579250 0.36580816
0.36582505 0.36583569 0.36590760 0.36591092
0.36594961 0.36597061 0.36598653 0.36598957
0.36601559 0.36602161 0.36603149 0.36603766
0.36604362 0.36607453 0.37141515 0.37144409
0.37145091 0.37181633 0.37182264 0.37189481
0.37190426 0.37191013 0.37195026 0.37197632
0.37198603 0.37207307 0.38252947 0.38302035
0.38305707 0.38307035 0.38390028 0.38391517
0.38392478 0.38396859 0.38397971 0.38405659
0.38406922 0.38409829 0.38487074 0.38488284
0.38490477 0.38519242 0.38524562 0.38526150
0.38527125 0.38531030 0.38533098 0.38537297
0.38539451 0.38540271 0.39327634 0.39354846
0.39356835 0.39357460 0.39503185 0.39505845
0.39506134 0.39506741 0.39508204 0.39509023
0.39509478 0.39511231 0.39514853 0.39515207
0.39516951 0.39518395 0.39519114 0.39519938
0.39520275 0.39522624 0.39529356 0.39531589
0.39532770 0.39532946 0.39661972 0.39664857
0.39666003 0.39738663 0.39739680 0.39741633
0.39784947 0.39785433 0.39787375 0.39792581
0.39794169 0.39794516 0.39794737 0.39795322
0.39795805 0.39805772 0.39806198 0.39806901
0.39809809 0.39812199 0.39817900 0.39819018
0.39819828 0.39827267 0.40316395 0.40438766
0.40439774 0.40440852 0.40648030 0.40648879
0.40651055 0.40694742 0.40696080 0.40696871
0.40717085 0.40717624 0.40718276 0.40719715
0.40720151 0.40722519 0.40730403 0.40741518
0.40741923 0.40745061 0.40746882 0.40747406
0.40748471 0.40748798 0.40749476 0.40750717
0.40751572 0.40754640 0.40754720 0.40756364
0.40762267 0.40764174 0.40765007 0.40766132
0.40767418 0.40769376 0.40773987 0.40787150
0.40789030 0.40790061 0.40818888 0.40819101
0.40824892 0.40825276 0.40826226 0.40830550
0.40831396 0.40832655 0.40946353 0.40948655
0.40951591 0.40967025 0.40968349 0.40972699
0.40974372 0.40975090 0.40976099 0.40976857
0.40978382 0.40979811 0.40981331 0.40982266
0.40983467 0.40983682 0.40985106 0.40986782
0.40988517 0.40989169 0.40992211 0.40995472
0.40996962 0.40997453 0.41089896 0.41097157
0.41098502 0.41101366 0.41102622 0.41103533
0.41106142 0.41106708 0.41107813 0.41112604
0.41115001 0.41117081 0.41121159 0.41121896
0.41122162 0.41122639 0.41123079 0.41124954
0.41126184 0.41126335 0.41130123 0.41131498
0.41132904 0.41134116 0.41477142 0.41479151
0.41483676 0.41542334 0.41546236 0.41547147
0.41548018 0.41550763 0.41553754 0.41555364
0.41556216 0.41558403 0.41560901 0.41562857
0.41564270 0.41566225 0.41568215 0.41572663
0.41574021 0.41579578 0.41582344 0.41583180
0.41585584 0.41588389 0.41761912 0.41765008
0.41767006 0.41779859 0.41782914 0.41783944
0.41785385 0.41786767 0.41788224 0.41790378
0.41792241 0.41792650 0.41794215 0.41794679
0.41796422 0.41796714 0.41797961 0.41800816
0.41802103 0.41803068 0.41803554 0.41804395
0.41805908 0.41809143 0.43334936 0.43390218
0.43394403 0.43395451 0.43440184 0.43442027
0.43443076 0.43445032 0.43445578 0.43448781
0.43450885 0.43452195 0.45069494 0.45071462
0.45122370 0.45122815 0.45125519 0.45182280
0.45182892 0.45183632 0.45191930 0.45192613
0.45193558 0.45206198 0.45391683 0.45394292
0.45397451 0.45401912 0.45403883 0.45407766
0.45412405 0.45413484 0.45415096 0.45418142
0.45419693 0.45427099 0.45491213 0.45586898
0.45587954 0.45595105 0.45596883 0.45597147
0.45636484 0.45642752 0.45642934 0.45643550
0.45688541 0.45689459 0.45690247 0.45710031
0.46529469 0.46531279 0.46535966 0.46646759
0.46710360 0.46712690 0.46713881 0.46715197
0.46715311 0.46716544 0.46721203 0.46723022
0.46772530 0.46775692 0.46776533 0.46777810
0.46778744 0.46779480 0.46781355 0.46781779
0.46782162 0.46783976 0.46785699 0.46786553
0.47142834 0.47144204 0.47147029 0.47178404
0.47196325 0.47199045 0.47202762 0.47204256
0.47207513 0.47214588 0.47216756 0.47217375
0.47232706 0.47233491 0.47235306 0.47235981
0.47240159 0.47240571 0.47240673 0.47242402
0.47243050 0.47245313 0.47250978 0.47252008
0.47498063 0.47499540 0.47501520 0.47599354
0.47599988 0.47601855 0.47603192 0.47606101
0.47609605 0.47611126 0.47612303 0.47619714
0.48267437 0.48267757 0.48271670 0.48404904
0.48531595 0.48533024 0.48535256 0.48551601
0.48555197 0.48556627 0.48557520 0.48559381
0.48574570 0.48575920 0.48577175 0.48577647
0.48579534 0.48582249 0.48584811 0.48588914
0.48592307 0.48594612 0.48595482 0.48598023
0.48658415 0.48662006 0.48693398 0.48693661
0.48695016 0.48702936 0.48705274 0.48705943
0.48708126 0.48710953 0.48712501 0.48723367
0.48725429 0.48726794 0.48728197 0.48728966
0.48766931 0.48769094 0.48772014 0.48866860
0.48867988 0.48870481 0.48885035 0.48886316
0.48889485 0.48892815 0.48896622 0.48911005
0.48936149 0.48951191 0.48954210 0.48955635
0.48957696 0.48959821 0.48961410 0.48961659
0.48962818 0.48964610 0.48965334 0.48967990
0.49148693 0.49151266 0.49152816 0.49248523
0.49249216 0.49251545 0.49255228 0.49256857
0.49259807 0.49272905 0.49295457 0.49301644
0.49303065 0.49316415 0.49316732 0.49326817
0.49327400 0.49328270 0.49329947 0.49331278
0.49332280 0.49333406 0.49335264 0.49337470
0.49349746 0.49371612 0.49373609 0.49375692
0.49386514 0.49387374 0.49388239 0.49389464
0.49390767 0.49392003 0.49392308 0.49393243
0.49393989 0.49394565 0.49394977 0.49395164
0.49395921 0.49396972 0.49397626 0.49399398
0.49402244 0.49403390 0.49404894 0.49406644
0.49496363 0.49496891 0.49497466 0.49499213
0.49500081 0.49501554 0.49502567 0.49504183
0.49505417 0.49508522 0.49510502 0.49512228
0.49689756 0.49783849 0.49785661 0.49787366
0.49796178 0.49797528 0.49798821 0.49799296
0.49801569 0.49802687 0.49803360 0.49807313
0.49821443 0.49853479 0.49857468 0.49859556
0.49878489 0.49882522 0.50079852 0.50081399
0.50252118 0.50316368 0.50318015 0.50318877
0.50348463 0.50349813 0.50369956 0.50370324
0.50370800 0.50370994 0.50371061 0.50371276
0.50372428 0.50372776 0.50381982 0.50382464
0.50383491 0.50384352 0.50385078 0.50385604
0.50386445 0.50389979 0.50390429 0.50391026
0.50538114 0.50539096 0.50541019 0.50547917
0.50569764 0.50572383 0.50573912 0.50575512
0.50576430 0.50578541 0.50579992 0.50580411
0.51385068 0.51393789 0.51396501 0.51400514
0.51412594 0.51414993 0.51466617 0.51473671
0.51477409 0.51483251 0.51495201 0.51496976
0.51497417 0.51497922 0.51499900 0.51501433
0.51508720 0.51511648 0.51512679 0.51518834
0.51519394 0.51521885 0.51522778 0.51523835
0.51524438 0.51526083 0.51527234 0.51528126
0.51530816 0.51579553 0.51600356 0.51600978
0.51602386 0.51604574 0.51608048 0.51609484
0.51610595 0.51632798 0.51636874 0.51638340
0.51638538 0.51639374 0.52053173 0.52054935
0.52058503 0.52068745 0.52070298 0.52070679
0.52078850 0.52080953 0.52082406 0.52083439
0.52086182 0.52090241 0.52090899 0.52093745
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3.40989510 3.40996199 3.40998089 3.41000210
3.41011504 3.41020369 3.41021914 3.41023382
3.41052322 3.41054879 3.41056031 3.41063782
3.41067657 3.41069006 3.41082539 3.41082885
3.41084721 3.41085028 3.41087937 3.41090004
3.41096820 3.41097929 3.41099830 3.41108649
3.41109604 3.41111191 3.41113100 3.41113907
3.41115511 3.41115863 3.41117608 3.41118629
3.41125241 3.41127160 3.41128903 3.41129263
3.41129976 3.41130500 3.41131706 3.41132343
3.41132894 3.41135842 3.41137070 3.41139008
3.41139070 3.41140927 3.41141975 3.41142889
3.41148212 3.41151005 3.41151157 3.41171311
3.41172893 3.41176735 3.41177765 3.41182778
3.41184716 3.41186017 3.41188080 3.41188918
3.41190341 3.41191745 3.41193945 3.41204726
3.41208190 3.41208842 3.41220379 3.41221327
3.41221698 3.41248437 3.41249263 3.41250455
3.41251135 3.41253263 3.41253672 3.41253801
3.41255455 3.41256201 3.41257434 3.41257742
3.41261080 3.41266399 3.41266916 3.41268439
3.41269832 3.41270142 3.41270809 3.41310480
3.41337355 3.41340355 3.41342861 3.41346770
3.41350252 3.41355353 3.41357037 3.41357283
3.41358275 3.41437125 3.41442075 3.41444790
3.41448779 3.41464983 3.41467275 3.41467513
3.41478294 3.41485319 3.41506752 3.41511166
3.41511870 3.41514449 3.41519375 3.41520270
3.41522785 3.41524190 3.41524896 3.41528980
3.41530814 3.41532293 3.41533746 3.41534807
3.41535919 3.41564087 3.41574960 3.41578611
3.41580297 3.41581850 3.41582939 3.41584803
3.41586487 3.41622877 3.41626736 3.41630495
3.41630832 3.41631834 3.41632818 3.41635897
3.41638097 3.41642205 3.41646705 3.41649462
3.41652344 3.41655580 3.41657318 3.41659742
3.41660408 3.41662025 3.41662448 3.41669801
3.41671254 3.41671712 3.41672851 3.41674352
3.41674767 3.41677229 3.41682757 3.41684679
3.41686134 3.41689118 3.41691527 3.41717141
3.41730114 3.41731336 3.41733738 3.41749332
3.41758434 3.41759624 3.41760054 3.41762013
3.41791708 3.41792473 3.41795187 3.41839119
3.41841480 3.41843134 3.41849263 3.41850668
3.41856041 3.41859346 3.41860182 3.41861233
3.41861917 3.41861979 3.41862465 3.41862956
3.41863717 3.41866020 3.41866218 3.41867583
3.41878059 3.41880089 3.41883194 3.41883862
3.41884670 3.41885546 3.41889389 3.41894051
3.41894659 3.41896847 3.41898223 3.41902647
3.41904211 3.41910992 3.41912612 3.41916918
3.41918734 3.41920069 3.41921362 3.41928674
3.41929788 3.41929881 3.41936062 3.41937800
3.41940795 3.41941426 3.41942241 3.41943722
3.41947686 3.41949394 3.41950274 3.41951302
3.41952309 3.41952828 3.41954441 3.41954799
3.41960369 3.41979367 3.41980785 3.41981853
3.41987462 3.41988429 3.41989494 3.41991828
3.41992631 3.41995595 3.41996362 3.41997151
3.41997763 3.41998552 3.42004474 3.42005741
3.42006780 3.42008996 3.42012302 3.42023689
3.42023932 3.42024752 3.42025913 3.42027360
3.42028225 3.42041245 3.42041933 3.42043261
3.42045479 3.42046419 3.42046902 3.42048829
3.42049441 3.42049637 3.42051771 3.42053263
3.42054678 3.42063398 3.42066557 3.42066969
3.42067947 3.42068466 3.42070795 3.42120975
3.42126920 3.42128095 3.42129087 3.42130515
3.42134428 3.42136630 3.42138507 3.42139003
3.42143794 3.42145056 3.42148235 3.42164854
3.42166029 3.42167152 3.42168497 3.42170802
3.42179469 3.42179628 3.42181491 3.42187814
3.42189674 3.42192668 3.42193759 3.42195620
3.42198885 3.42199989 3.42202893 3.42205111
3.42205828 3.42228988 3.42230219 3.42231017
3.42232034 3.42232272 3.42233112 3.42233831
3.42234037 3.42234824 3.42235304 3.42235915
3.42236554 3.42236919 3.42237295 3.42238075
3.42238718 3.42238967 3.42239616 3.42239697
3.42240089 3.42240908 3.42241458 3.42241595
3.42242311 3.42242888 3.42243578 3.42244200
3.42245671 3.42246316 3.42246888 3.42247115
3.42247474 3.42248085 3.42248981 3.42249588
3.42250041 3.42277261 3.42278096 3.42278436
3.42279367 3.42281705 3.42281975 3.42283090
3.42283572 3.42284359 3.42286199 3.42287220
3.42287759 3.42344553 3.42345133 3.42345582
3.42349122 3.42349682 3.42351239 3.47576306
HOMO - LUMO gap [eV] : 0.007426
HOMO - LUMO gap [eV] : 0.630785
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.063822952930423
-------- Informations at step = 4 ------------
Optimization Method = LBFGS
Total Energy = -2018.0638229529
Real energy change = -0.0012924448
Decrease in energy = YES
Used time = 25.817
Convergence check :
Max. step size = 0.0051421162
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0005564946
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0007777690
Conv. limit for gradients = 0.0001500000
Conv. for gradients = NO
RMS gradient = 0.0001935646
Conv. limit for RMS grad. = 0.0001000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.5 0.00001739 -2018.0609496439 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00001411 -2018.0615067924 -5.57E-04
3 OT DIIS 0.15E+00 2.5 0.00000786 -2018.0625284173 -1.02E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996368 -0.0000003632
Total charge density on r-space grids: -0.0000003630
Total charge density g-space grids: -0.0000003630
Overlap energy of the core charge distribution: 0.00000000339844
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78704966824080
Hartree energy: 2749.49519054931534
Exchange-correlation energy: -617.10977787136414
Total energy: -2018.06252841732612
outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -2018.0625284173
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.1651423735
Ideal and single determinant S**2 : 0.750000 0.755690
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.481719 2.481396 0.036885 0.000323
2 Si 2 2.003938 1.999393 -0.003332 0.004545
3 Si 2 2.002516 1.999482 -0.001998 0.003034
4 Si 2 2.003975 1.999183 -0.003159 0.004792
5 Si 2 2.002636 2.000662 -0.003297 0.001974
6 Si 2 2.002987 1.999446 -0.002433 0.003542
7 Si 2 2.002666 2.000643 -0.003309 0.002023
8 Si 2 1.999916 1.997896 0.002188 0.002020
9 Si 2 2.001431 1.998873 -0.000304 0.002558
10 Si 2 2.001630 1.999126 -0.000756 0.002504
11 Si 2 2.000563 1.999234 0.000203 0.001328
12 Si 2 2.001732 1.998877 -0.000609 0.002855
13 Si 2 2.000841 1.998805 0.000354 0.002037
14 Si 2 2.001784 1.998790 -0.000574 0.002994
15 Si 2 2.002463 1.999515 -0.001979 0.002948
16 Si 2 2.000091 1.998581 0.001328 0.001511
17 Si 2 2.000364 1.999525 0.000111 0.000840
18 Si 2 2.001901 1.999146 -0.001047 0.002755
19 Si 2 2.000732 1.999379 -0.000111 0.001354
20 Si 2 2.002046 1.999030 -0.001075 0.003016
21 Si 2 1.999784 1.998919 0.001297 0.000864
22 Si 2 2.000867 1.999295 -0.000162 0.001572
23 Si 2 2.000905 1.999163 -0.000068 0.001742
24 Si 2 2.000498 1.999774 -0.000272 0.000725
25 Si 2 2.001145 1.999932 -0.001077 0.001213
26 Si 2 1.994174 1.984101 0.021725 0.010073
27 Si 2 1.999466 1.998510 0.002024 0.000956
28 Si 2 2.001963 1.997913 0.000124 0.004050
29 Si 2 2.002303 2.000277 -0.002579 0.002026
30 Si 2 2.002797 1.999601 -0.002399 0.003196
31 Si 2 2.001083 1.999571 -0.000654 0.001512
32 Si 2 2.000429 1.998470 0.001101 0.001958
33 Si 2 2.000357 1.999603 0.000041 0.000754
34 Si 2 2.002514 1.999071 -0.001585 0.003444
35 Si 2 2.000977 1.998938 0.000085 0.002038
36 Si 2 2.001814 1.998450 -0.000265 0.003364
37 Si 2 2.000710 1.999705 -0.000415 0.001005
38 Si 2 2.001572 1.998567 -0.000139 0.003004
39 Si 2 2.000902 1.999861 -0.000762 0.001041
40 Si 2 2.000229 1.998732 0.001039 0.001497
41 Si 2 2.000520 1.997492 0.001989 0.003028
42 Si 2 2.001976 1.999209 -0.001184 0.002767
43 Si 2 2.000411 1.999511 0.000079 0.000900
44 Si 2 2.001308 1.998400 0.000292 0.002908
45 Si 2 2.000779 1.998457 0.000764 0.002322
46 Si 2 2.001483 1.998608 -0.000091 0.002876
47 Si 2 2.001750 1.999107 -0.000857 0.002643
48 Si 2 2.000005 1.998916 0.001078 0.001089
49 Si 2 2.000147 1.999663 0.000190 0.000485
50 Si 2 2.001629 1.998719 -0.000348 0.002910
51 Si 2 2.000761 1.999456 -0.000217 0.001305
52 Si 2 2.002094 1.998413 -0.000507 0.003681
53 Si 2 1.999735 1.998635 0.001630 0.001099
54 Si 2 2.000438 1.999328 0.000234 0.001110
55 Si 2 2.000780 1.999541 -0.000321 0.001239
56 Si 2 2.000267 1.999693 0.000040 0.000575
57 Si 2 1.999804 1.998571 0.001625 0.001233
58 Si 2 2.002247 1.999301 -0.001548 0.002946
59 Si 2 2.000023 1.999426 0.000551 0.000598
60 Si 2 2.001365 1.999055 -0.000420 0.002310
61 Si 2 2.000456 1.999560 -0.000016 0.000896
62 Si 2 2.000529 1.998823 0.000648 0.001706
63 Si 2 2.000942 1.999722 -0.000664 0.001220
64 Si 2 2.000332 1.999497 0.000170 0.000835
65 Si 2 1.999718 1.998864 0.001418 0.000855
66 Si 2 2.002214 1.999215 -0.001428 0.002999
67 Si 2 2.000844 1.998957 0.000199 0.001888
68 Si 2 2.002763 1.998628 -0.001391 0.004134
69 Si 2 2.000691 1.999518 -0.000209 0.001173
70 Si 2 2.000713 1.998669 0.000617 0.002044
71 Si 2 2.000925 1.999610 -0.000535 0.001314
72 Si 2 2.000670 1.998831 0.000499 0.001838
73 Si 2 2.000681 1.998639 0.000681 0.002042
74 Si 2 2.002373 1.998974 -0.001347 0.003399
75 Si 2 2.000556 1.999734 -0.000289 0.000822
76 Si 2 2.001621 1.998091 0.000289 0.003530
77 Si 2 2.000671 1.998644 0.000685 0.002026
78 Si 2 2.001530 1.998923 -0.000454 0.002607
79 Si 2 2.001383 1.999009 -0.000391 0.002374
80 Si 2 2.000351 1.998851 0.000799 0.001500
81 Si 2 2.000480 1.999441 0.000079 0.001038
82 Si 2 2.002111 1.999126 -0.001237 0.002985
83 Si 2 2.000701 1.999255 0.000044 0.001446
84 Si 2 2.002110 1.998509 -0.000619 0.003602
85 Si 2 1.999863 1.998805 0.001332 0.001059
86 Si 2 2.000621 1.999469 -0.000090 0.001152
87 Si 2 2.000660 1.998955 0.000386 0.001705
88 Si 2 2.000397 1.999322 0.000281 0.001076
89 Si 2 2.000244 1.999484 0.000272 0.000760
90 Si 2 2.002034 1.999098 -0.001132 0.002936
91 Si 2 1.999741 1.999045 0.001214 0.000695
92 Si 2 2.001947 1.998784 -0.000731 0.003163
93 Si 2 2.000488 1.999510 0.000002 0.000978
94 Si 2 2.000700 1.999029 0.000272 0.001671
95 Si 2 2.000992 1.999169 -0.000161 0.001823
96 Si 2 2.000978 1.999221 -0.000200 0.001757
97 Si 2 1.999997 1.998858 0.001145 0.001139
98 Si 2 2.002762 1.997793 -0.000555 0.004968
99 Si 2 2.001492 1.997374 0.001134 0.004119
100 Si 2 1.998881 1.980900 0.020219 0.017981
101 Si 2 2.002549 2.000515 -0.003064 0.002034
102 Si 2 2.000893 1.999067 0.000041 0.001826
103 Si 2 2.002980 2.000529 -0.003510 0.002451
104 Si 2 2.000152 1.996908 0.002940 0.003244
105 Si 2 2.000337 1.996879 0.002784 0.003457
106 Si 2 2.002184 1.999093 -0.001277 0.003091
107 Si 2 2.000832 1.999606 -0.000438 0.001226
108 Si 2 2.002166 1.999268 -0.001434 0.002898
109 Si 2 2.000885 1.998953 0.000161 0.001932
110 Si 2 2.001530 1.999136 -0.000666 0.002393
111 Si 2 2.001411 1.998826 -0.000237 0.002585
112 Si 2 2.000080 1.998545 0.001375 0.001535
113 Si 2 2.000237 1.999469 0.000294 0.000768
114 Si 2 2.002315 1.998602 -0.000916 0.003713
115 Si 2 2.001027 1.999075 -0.000103 0.001952
116 Si 2 2.002022 1.998885 -0.000907 0.003138
117 Si 2 1.999892 1.999265 0.000843 0.000627
118 Si 2 2.000899 1.999497 -0.000396 0.001402
119 Si 2 2.000617 1.998594 0.000789 0.002023
120 Si 2 2.000490 1.999381 0.000129 0.001108
121 Si 2 2.000056 1.998089 0.001854 0.001967
122 Si 2 2.004036 1.998963 -0.002999 0.005073
123 Si 2 1.999909 1.998500 0.001591 0.001408
124 Si 2 2.003313 1.999701 -0.003014 0.003611
125 Si 2 2.002513 2.000325 -0.002838 0.002188
126 Si 2 2.001984 1.999549 -0.001533 0.002435
127 Si 2 2.001611 1.999498 -0.001109 0.002112
128 Si 2 2.002338 2.000026 -0.002364 0.002312
129 Si 2 2.001849 1.999878 -0.001726 0.001971
130 Si 2 2.000939 1.999640 -0.000579 0.001299
131 Si 2 2.001019 1.999176 -0.000195 0.001844
132 Si 2 2.001008 1.999323 -0.000331 0.001684
133 Si 2 2.002072 2.000035 -0.002107 0.002036
134 Si 2 2.000819 1.999242 -0.000061 0.001578
135 Si 2 2.000137 1.999248 0.000615 0.000890
136 Si 2 2.000865 1.998920 0.000215 0.001944
137 Si 2 2.002016 1.997707 0.000277 0.004309
138 Si 2 2.000393 1.999715 -0.000108 0.000679
139 Si 2 2.000499 1.999319 0.000181 0.001180
140 Si 2 2.000112 1.999331 0.000557 0.000781
141 Si 2 2.002002 1.999203 -0.001205 0.002799
142 Si 2 2.000971 1.998537 0.000491 0.002434
143 Si 2 2.001205 1.998861 -0.000065 0.002344
144 Si 2 2.000535 1.999208 0.000257 0.001327
145 Si 2 2.001323 1.999446 -0.000769 0.001877
146 Si 2 1.999586 1.999149 0.001264 0.000437
147 Si 2 2.000929 1.999552 -0.000481 0.001378
148 Si 2 2.000784 1.999850 -0.000634 0.000934
149 Si 2 2.000955 1.999441 -0.000397 0.001514
150 Si 2 2.000000 1.998820 0.001180 0.001180
151 Si 2 2.000684 1.999558 -0.000242 0.001125
152 Si 2 2.000725 1.999783 -0.000507 0.000942
153 Si 2 2.000727 1.998770 0.000503 0.001957
154 Si 2 2.000654 1.999582 -0.000236 0.001072
155 Si 2 2.000465 1.999769 -0.000233 0.000696
156 Si 2 2.000485 2.000102 -0.000587 0.000383
157 Si 2 2.001402 1.999521 -0.000923 0.001881
158 Si 2 2.000793 1.999152 0.000054 0.001641
159 Si 2 2.000703 1.999622 -0.000325 0.001081
160 Si 2 2.000861 1.999573 -0.000434 0.001287
161 Si 2 2.000414 1.998524 0.001062 0.001890
162 Si 2 2.000882 1.999812 -0.000694 0.001070
163 Si 2 2.001286 1.999166 -0.000452 0.002120
164 Si 2 2.000744 1.998949 0.000307 0.001795
165 Si 2 2.001624 1.999254 -0.000878 0.002369
166 Si 2 2.000485 1.999355 0.000160 0.001131
167 Si 2 1.999841 1.999202 0.000957 0.000639
168 Si 2 2.000809 1.999013 0.000178 0.001796
169 Si 2 2.002015 1.998970 -0.000985 0.003045
170 Si 2 2.000600 1.999989 -0.000590 0.000611
171 Si 2 2.000712 1.999593 -0.000304 0.001119
172 Si 2 1.999839 1.999062 0.001099 0.000777
173 Si 2 2.001935 1.998984 -0.000919 0.002950
174 Si 2 2.000833 1.999093 0.000074 0.001740
175 Si 2 2.000809 1.999159 0.000031 0.001650
176 Si 2 2.000463 1.999277 0.000260 0.001186
177 Si 2 2.001015 1.999327 -0.000342 0.001689
178 Si 2 2.000574 1.999971 -0.000545 0.000604
179 Si 2 2.001152 1.999575 -0.000727 0.001577
180 Si 2 2.000473 1.999397 0.000130 0.001075
181 Si 2 2.000965 1.999198 -0.000163 0.001766
182 Si 2 1.999930 1.999305 0.000766 0.000625
183 Si 2 2.000401 1.999754 -0.000155 0.000647
184 Si 2 2.000466 1.999509 0.000026 0.000957
185 Si 2 2.000797 1.999270 -0.000068 0.001527
186 Si 2 2.000235 1.999274 0.000491 0.000961
187 Si 2 2.000479 1.999679 -0.000158 0.000800
188 Si 2 2.000196 1.999882 -0.000078 0.000315
189 Si 2 2.001386 1.999436 -0.000823 0.001950
190 Si 2 2.000359 1.999531 0.000110 0.000828
191 Si 2 2.000483 1.999786 -0.000269 0.000697
192 Si 2 2.000807 1.999159 0.000034 0.001648
193 Si 2 2.001070 1.999191 -0.000261 0.001879
194 Si 2 2.001170 1.999948 -0.001119 0.001222
195 Si 2 2.001634 1.998853 -0.000487 0.002781
196 Si 2 2.001121 1.998463 0.000416 0.002658
197 Si 2 2.001201 1.999004 -0.000204 0.002197
198 Si 2 2.000579 1.999619 -0.000198 0.000960
199 Si 2 2.000123 1.999232 0.000645 0.000891
200 Si 2 2.001086 1.998948 -0.000034 0.002138
201 Si 2 2.001830 1.998832 -0.000662 0.002998
202 Si 2 2.000742 2.000053 -0.000795 0.000689
203 Si 2 2.000812 1.999682 -0.000494 0.001130
204 Si 2 2.000370 1.999238 0.000392 0.001133
205 Si 2 2.001733 1.998901 -0.000634 0.002832
206 Si 2 2.000870 1.999063 0.000067 0.001807
207 Si 2 2.000811 1.999164 0.000025 0.001648
208 Si 2 2.000714 1.999086 0.000200 0.001628
209 Si 2 2.001233 1.999178 -0.000411 0.002055
210 Si 2 2.000537 1.999962 -0.000499 0.000576
211 Si 2 2.001170 1.999618 -0.000788 0.001552
212 Si 2 2.000709 1.999328 -0.000037 0.001381
213 Si 2 2.000959 1.999269 -0.000229 0.001690
214 Si 2 1.999967 1.999296 0.000737 0.000671
215 Si 2 2.000387 1.999494 0.000119 0.000893
216 Si 2 2.000720 1.999330 -0.000050 0.001390
217 Si 2 2.001426 1.999199 -0.000624 0.002227
218 Si 2 2.000817 1.999684 -0.000501 0.001134
219 Si 2 2.000439 1.999484 0.000077 0.000955
220 Si 2 2.000279 1.999579 0.000142 0.000700
221 Si 2 2.001563 1.998925 -0.000488 0.002638
222 Si 2 2.000497 1.999579 -0.000076 0.000917
223 Si 2 2.000602 1.999621 -0.000223 0.000981
224 Si 2 2.000920 1.999163 -0.000083 0.001757
225 Si 2 2.000923 1.997853 0.001224 0.003071
226 Si 2 2.001320 1.999843 -0.001163 0.001477
227 Si 2 2.001641 1.998981 -0.000622 0.002660
228 Si 2 2.001574 1.999557 -0.001131 0.002017
229 Si 2 2.001039 1.999077 -0.000116 0.001962
230 Si 2 2.000680 1.999627 -0.000307 0.001054
231 Si 2 2.000243 1.999409 0.000348 0.000834
232 Si 2 2.000892 1.998969 0.000139 0.001923
233 Si 2 2.001451 1.998774 -0.000225 0.002676
234 Si 2 2.000948 1.999858 -0.000805 0.001090
235 Si 2 2.001008 1.999543 -0.000551 0.001464
236 Si 2 2.000176 1.999250 0.000573 0.000926
237 Si 2 2.001621 1.999180 -0.000801 0.002441
238 Si 2 2.000832 1.998960 0.000208 0.001872
239 Si 2 2.001009 1.998997 -0.000005 0.002012
240 Si 2 2.000770 1.998999 0.000231 0.001771
241 Si 2 2.001260 1.999471 -0.000731 0.001789
242 Si 2 2.000505 1.999354 0.000142 0.001151
243 Si 2 2.001431 1.999414 -0.000845 0.002017
244 Si 2 2.000849 1.999675 -0.000524 0.001174
245 Si 2 2.000893 1.999459 -0.000352 0.001434
246 Si 2 2.000031 1.999179 0.000790 0.000853
247 Si 2 2.000607 1.999196 0.000197 0.001411
248 Si 2 2.000784 1.999641 -0.000424 0.001143
249 Si 2 2.001607 1.999482 -0.001089 0.002125
250 Si 2 2.001038 1.999157 -0.000195 0.001881
251 Si 2 2.000808 1.999292 -0.000100 0.001517
252 Si 2 2.000480 1.999870 -0.000350 0.000610
253 Si 2 2.001864 1.999633 -0.001498 0.002231
254 Si 2 2.000773 1.999430 -0.000204 0.001343
255 Si 2 2.000625 1.999451 -0.000076 0.001174
256 Si 2 2.000907 1.999518 -0.000425 0.001388
257 Si 2 2.000337 1.999967 -0.000304 0.000370
258 Si 2 2.000773 1.999506 -0.000279 0.001267
259 Si 2 2.001104 1.999119 -0.000223 0.001985
260 Si 2 2.000953 1.999050 -0.000003 0.001903
261 Si 2 2.000490 1.999319 0.000191 0.001172
262 Si 2 2.001377 1.999121 -0.000498 0.002256
263 Si 2 2.000707 1.999264 0.000029 0.001443
264 Si 2 2.000892 1.999674 -0.000565 0.001218
265 Si 2 2.001259 1.999398 -0.000657 0.001860
266 Si 2 2.000595 1.999472 -0.000067 0.001123
267 Si 2 1.999410 1.998507 0.002083 0.000902
268 Si 2 2.000503 1.999722 -0.000225 0.000781
269 Si 2 2.001146 1.999536 -0.000683 0.001610
270 Si 2 2.001265 1.998687 0.000049 0.002578
271 Si 2 2.001481 1.999040 -0.000522 0.002441
272 Si 2 2.000445 1.999760 -0.000205 0.000685
273 Si 2 2.000428 1.999607 -0.000035 0.000821
274 Si 2 2.000484 1.999671 -0.000154 0.000813
275 Si 2 2.000456 1.999184 0.000360 0.001272
276 Si 2 2.000711 1.999222 0.000067 0.001490
277 Si 2 2.000321 1.999954 -0.000275 0.000367
278 Si 2 2.000590 1.998806 0.000603 0.001784
279 Si 2 2.001080 1.999676 -0.000756 0.001404
280 Si 2 2.000087 1.999472 0.000441 0.000615
281 Si 2 2.000477 1.999849 -0.000327 0.000628
282 Si 2 2.000544 1.999620 -0.000164 0.000924
283 Si 2 2.000108 1.999796 0.000095 0.000312
284 Si 2 2.000052 1.999059 0.000889 0.000992
285 Si 2 2.000407 1.999585 0.000008 0.000822
286 Si 2 2.001229 1.999230 -0.000459 0.001999
287 Si 2 2.001207 1.999630 -0.000837 0.001577
288 Si 2 2.000603 1.999220 0.000178 0.001383
289 Si 2 2.000172 2.000033 -0.000205 0.000139
290 Si 2 2.000975 1.999454 -0.000430 0.001521
291 Si 2 2.000835 1.998888 0.000278 0.001947
292 Si 2 2.001136 1.998775 0.000090 0.002361
293 Si 2 2.000457 1.999451 0.000092 0.001006
294 Si 2 2.000849 1.999247 -0.000096 0.001602
295 Si 2 2.000557 1.999013 0.000430 0.001544
296 Si 2 2.000503 1.999583 -0.000086 0.000920
297 Si 2 2.000872 1.999438 -0.000310 0.001433
298 Si 2 2.000703 1.999475 -0.000178 0.001228
299 Si 2 2.000349 1.999632 0.000019 0.000717
300 Si 2 2.000256 1.999422 0.000322 0.000835
301 Si 2 2.001068 1.999442 -0.000511 0.001626
302 Si 2 2.001232 1.998885 -0.000116 0.002347
303 Si 2 2.001245 1.998988 -0.000232 0.002257
304 Si 2 2.000129 1.999579 0.000291 0.000550
305 Si 2 1.999885 1.999491 0.000623 0.000394
306 Si 2 2.000646 1.999755 -0.000401 0.000891
307 Si 2 2.000625 1.999589 -0.000214 0.001036
308 Si 2 2.000676 1.999236 0.000088 0.001440
309 Si 2 2.000146 1.999972 -0.000118 0.000174
310 Si 2 2.000497 1.999316 0.000187 0.001182
311 Si 2 2.000920 1.999722 -0.000642 0.001198
312 Si 2 1.999755 1.999266 0.000979 0.000489
313 Si 2 2.000128 1.999873 -0.000002 0.000255
314 Si 2 2.000921 1.999581 -0.000502 0.001340
315 Si 2 2.000102 1.999990 -0.000092 0.000112
316 Si 2 2.000032 1.999242 0.000726 0.000789
317 Si 2 2.000466 1.999794 -0.000260 0.000671
318 Si 2 2.000944 1.999341 -0.000285 0.001602
319 Si 2 2.001164 1.999681 -0.000845 0.001483
320 Si 2 2.000147 1.998892 0.000961 0.001254
321 Si 2 2.000474 1.999891 -0.000364 0.000583
322 Si 2 2.000929 1.999200 -0.000129 0.001729
323 Si 2 2.001000 1.999392 -0.000392 0.001608
324 Si 2 2.001050 1.998818 0.000132 0.002231
325 Si 2 2.000257 1.998970 0.000773 0.001287
326 Si 2 2.001014 1.999358 -0.000372 0.001657
327 Si 2 2.000437 1.999228 0.000335 0.001210
328 Si 2 2.000691 1.999167 0.000142 0.001524
329 Si 2 2.000957 1.999486 -0.000443 0.001471
330 Si 2 2.000705 1.999431 -0.000136 0.001274
331 Si 2 2.000219 1.999614 0.000168 0.000605
332 Si 2 2.000457 1.999288 0.000254 0.001169
333 Si 2 2.000894 1.999213 -0.000106 0.001681
334 Si 2 2.001432 1.998816 -0.000247 0.002616
335 Si 2 2.001466 1.999052 -0.000518 0.002414
336 Si 2 2.000397 1.999339 0.000264 0.001058
337 Si 2 2.000197 1.999592 0.000211 0.000605
338 Si 2 2.000879 1.999830 -0.000709 0.001048
339 Si 2 2.000778 1.999840 -0.000618 0.000938
340 Si 2 2.000915 1.999078 0.000007 0.001837
341 Si 2 2.000031 1.999810 0.000159 0.000222
342 Si 2 2.000558 1.999123 0.000319 0.001436
343 Si 2 2.000899 1.999406 -0.000305 0.001493
344 Si 2 2.000338 1.999367 0.000295 0.000971
345 Si 2 2.000372 1.999739 -0.000111 0.000633
346 Si 2 2.001186 1.999547 -0.000732 0.001639
347 Si 2 2.000350 2.000308 -0.000658 0.000042
348 Si 2 2.000402 1.999214 0.000384 0.001188
349 Si 2 2.000311 1.999310 0.000378 0.001001
350 Si 2 2.001035 1.999357 -0.000392 0.001679
351 Si 2 2.001053 1.999387 -0.000440 0.001667
352 Si 2 2.000161 1.998621 0.001218 0.001540
353 Si 2 2.000291 2.000133 -0.000424 0.000158
354 Si 2 2.001192 1.999079 -0.000271 0.002113
355 Si 2 2.001282 1.998775 -0.000056 0.002507
356 Si 2 2.000973 1.998983 0.000044 0.001990
357 Si 2 2.000105 1.998687 0.001207 0.001418
358 Si 2 2.001310 1.999439 -0.000749 0.001870
359 Si 2 2.000699 1.999463 -0.000162 0.001236
360 Si 2 2.001005 1.999351 -0.000356 0.001655
361 Si 2 2.001094 1.999688 -0.000782 0.001406
362 Si 2 2.000976 1.999312 -0.000287 0.001664
363 Si 2 2.000231 1.998765 0.001004 0.001466
364 Si 2 2.000433 1.999626 -0.000059 0.000807
365 Si 2 2.000899 1.999206 -0.000105 0.001693
366 Si 2 2.001540 1.998850 -0.000390 0.002690
367 Si 2 2.001660 1.998905 -0.000565 0.002756
368 Si 2 2.000542 1.999519 -0.000061 0.001023
369 Si 2 2.000368 1.999860 -0.000228 0.000508
370 Si 2 2.001092 1.999632 -0.000724 0.001460
371 Si 2 2.000962 1.999460 -0.000423 0.001502
372 Si 2 2.000952 1.999120 -0.000073 0.001832
373 Si 2 2.000028 1.999775 0.000197 0.000253
374 Si 2 2.000431 1.999151 0.000418 0.001281
375 Si 2 2.000896 1.999363 -0.000259 0.001533
376 Si 2 2.000143 1.999185 0.000672 0.000958
377 Si 2 2.000464 2.000155 -0.000619 0.000309
378 Si 2 2.001140 1.999530 -0.000671 0.001610
379 Si 2 2.000638 1.999992 -0.000630 0.000646
380 Si 2 2.000135 1.999098 0.000767 0.001037
381 Si 2 2.000109 1.999143 0.000749 0.000966
382 Si 2 2.001019 1.999469 -0.000488 0.001550
383 Si 2 2.001019 1.999543 -0.000561 0.001476
384 Si 2 2.001043 1.999669 -0.000712 0.001375
385 Si 2 2.001837 1.999454 -0.001291 0.002383
386 Si 2 2.000551 1.998232 0.001218 0.002319
387 Si 2 1.996891 1.982421 0.020688 0.014470
388 Si 2 2.001433 1.997290 0.001277 0.004142
389 Si 2 2.001458 1.999344 -0.000802 0.002114
390 Si 2 2.002763 1.999366 -0.002129 0.003397
391 Si 2 2.003108 2.000815 -0.003923 0.002293
392 Si 2 2.002269 1.997230 0.000501 0.005039
393 Si 2 2.001603 1.997629 0.000768 0.003973
394 Si 2 2.000756 1.999319 -0.000075 0.001437
395 Si 2 2.001643 1.998551 -0.000195 0.003092
396 Si 2 2.000867 1.999622 -0.000488 0.001245
397 Si 2 2.001803 1.998865 -0.000667 0.002938
398 Si 2 2.001951 1.998687 -0.000638 0.003265
399 Si 2 2.001672 1.999362 -0.001035 0.002310
400 Si 2 2.001535 1.998755 -0.000290 0.002781
401 Si 2 2.001266 1.999292 -0.000558 0.001974
402 Si 2 2.000987 1.999649 -0.000636 0.001338
403 Si 2 2.001600 1.998635 -0.000235 0.002965
404 Si 2 2.000961 1.998923 0.000116 0.002038
405 Si 2 2.001111 1.998945 -0.000056 0.002165
406 Si 2 2.001014 1.999206 -0.000220 0.001807
407 Si 2 2.000966 1.999239 -0.000205 0.001727
408 Si 2 2.001620 1.998922 -0.000542 0.002698
409 Si 2 2.001375 1.998087 0.000538 0.003289
410 Si 2 2.002780 2.000078 -0.002858 0.002703
411 Si 2 2.002884 1.999699 -0.002583 0.003185
412 Si 2 1.999821 1.998236 0.001943 0.001584
413 Si 2 2.002098 1.999698 -0.001796 0.002399
414 Si 2 2.003109 1.999647 -0.002756 0.003461
415 Si 2 2.002012 1.999857 -0.001869 0.002155
416 Si 2 2.003416 1.999188 -0.002605 0.004228
417 Si 2 2.000830 1.997997 0.001173 0.002834
418 Si 2 2.001096 1.999225 -0.000321 0.001871
419 Si 2 2.002587 1.998610 -0.001197 0.003976
420 Si 2 2.001062 1.998773 0.000165 0.002289
421 Si 2 2.001364 1.999250 -0.000614 0.002114
422 Si 2 2.000399 1.998372 0.001229 0.002027
423 Si 2 2.001038 1.999977 -0.001016 0.001061
424 Si 2 2.001631 1.998429 -0.000061 0.003202
425 Si 2 2.001318 1.998647 0.000035 0.002671
426 Si 2 2.000864 1.999233 -0.000097 0.001631
427 Si 2 2.001445 1.998182 0.000373 0.003263
428 Si 2 2.000662 1.999404 -0.000066 0.001258
429 Si 2 2.001761 1.998597 -0.000358 0.003164
430 Si 2 2.001384 1.998723 -0.000106 0.002661
431 Si 2 2.001644 1.999443 -0.001087 0.002201
432 Si 2 2.001664 1.998251 0.000084 0.003413
433 Si 2 2.000999 1.999294 -0.000293 0.001705
434 Si 2 2.000897 1.999640 -0.000537 0.001256
435 Si 2 2.001952 1.998690 -0.000642 0.003262
436 Si 2 2.000891 1.998979 0.000131 0.001912
437 Si 2 2.001002 1.999010 -0.000012 0.001992
438 Si 2 2.000752 1.999147 0.000101 0.001605
439 Si 2 2.000962 1.999606 -0.000568 0.001355
440 Si 2 2.001303 1.998427 0.000270 0.002876
441 Si 2 2.001350 1.999257 -0.000607 0.002093
442 Si 2 2.001546 1.999372 -0.000919 0.002174
443 Si 2 2.001549 1.998986 -0.000536 0.002563
444 Si 2 2.000176 1.998942 0.000882 0.001233
445 Si 2 2.001541 1.999152 -0.000693 0.002390
446 Si 2 2.001670 1.998942 -0.000612 0.002728
447 Si 2 2.001312 1.999622 -0.000934 0.001690
448 Si 2 2.001342 1.998299 0.000359 0.003043
449 Si 2 2.000903 1.999005 0.000092 0.001898
450 Si 2 2.000974 1.998664 0.000362 0.002310
451 Si 2 2.002112 1.998462 -0.000574 0.003649
452 Si 2 2.001560 1.998555 -0.000115 0.003004
453 Si 2 2.001507 1.998759 -0.000266 0.002747
454 Si 2 2.000884 1.998659 0.000457 0.002225
455 Si 2 2.001034 1.999628 -0.000662 0.001405
456 Si 2 2.002273 1.998170 -0.000443 0.004104
457 Si 2 2.001718 1.998694 -0.000412 0.003024
458 Si 2 2.000891 1.998937 0.000173 0.001954
459 Si 2 2.001700 1.998602 -0.000301 0.003098
460 Si 2 2.000821 1.999080 0.000099 0.001740
461 Si 2 2.001828 1.998611 -0.000440 0.003217
462 Si 2 2.001632 1.998979 -0.000611 0.002653
463 Si 2 2.001855 1.998961 -0.000817 0.002894
464 Si 2 2.001622 1.998416 -0.000038 0.003206
465 Si 2 2.001077 1.999224 -0.000301 0.001852
466 Si 2 2.001242 1.999772 -0.001013 0.001470
467 Si 2 2.002316 1.998539 -0.000855 0.003777
468 Si 2 2.001238 1.998968 -0.000206 0.002269
469 Si 2 2.000880 1.998957 0.000162 0.001923
470 Si 2 2.000886 1.999401 -0.000288 0.001485
471 Si 2 2.000701 1.999067 0.000232 0.001634
472 Si 2 2.001553 1.997982 0.000465 0.003571
473 Si 2 2.001268 1.999116 -0.000384 0.002152
474 Si 2 2.001195 1.999601 -0.000796 0.001594
475 Si 2 2.001310 1.999114 -0.000424 0.002196
476 Si 2 2.000571 1.999103 0.000325 0.001468
477 Si 2 2.001227 1.999031 -0.000257 0.002196
478 Si 2 2.000837 1.999002 0.000161 0.001836
479 Si 2 2.000860 1.999193 -0.000053 0.001667
480 Si 2 2.002145 1.998626 -0.000771 0.003518
481 Si 2 2.000459 1.997840 0.001701 0.002620
482 Si 2 2.001007 1.998149 0.000844 0.002858
483 Si 2 2.004366 1.998444 -0.002810 0.005922
484 Si 2 2.002961 1.998998 -0.001959 0.003962
485 Si 2 2.001873 1.999387 -0.001261 0.002486
486 Si 2 2.002104 1.999369 -0.001474 0.002735
487 Si 2 2.002690 2.000640 -0.003329 0.002050
488 Si 2 2.003880 1.998816 -0.002696 0.005064
489 Si 2 2.002153 1.998661 -0.000814 0.003492
490 Si 2 2.001155 1.998873 -0.000027 0.002282
491 Si 2 2.001953 1.998214 -0.000167 0.003738
492 Si 2 2.000995 1.999285 -0.000280 0.001710
493 Si 2 2.001876 1.998640 -0.000516 0.003236
494 Si 2 2.002021 1.998987 -0.001008 0.003035
495 Si 2 2.002306 1.999315 -0.001621 0.002991
496 Si 2 2.001529 1.998653 -0.000181 0.002876
497 Si 2 2.001245 1.999392 -0.000637 0.001853
498 Si 2 2.001378 1.999759 -0.001137 0.001620
499 Si 2 2.002167 1.998611 -0.000778 0.003555
500 Si 2 2.000995 1.998938 0.000067 0.002057
501 Si 2 2.000804 1.999215 -0.000019 0.001589
502 Si 2 2.000922 1.999582 -0.000504 0.001340
503 Si 2 2.000745 1.998569 0.000686 0.002176
504 Si 2 2.002058 1.999200 -0.001258 0.002858
505 Si 2 2.001009 1.999117 -0.000126 0.001891
506 Si 2 2.001229 1.998416 0.000355 0.002814
507 Si 2 2.002022 1.997559 0.000419 0.004463
508 Si 2 2.000050 1.997274 0.002676 0.002776
509 Si 2 2.001168 1.999048 -0.000216 0.002120
510 Si 2 2.001058 1.999364 -0.000422 0.001693
511 Si 2 2.000787 1.998980 0.000233 0.001807
512 Si 2 1.997270 1.982453 0.020277 0.014817
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.536 0.007 -0.079
2 Si 2 4.000 2.003 1.999 0.004 -0.001
3 Si 2 4.000 2.002 1.999 0.003 -0.002
4 Si 2 4.000 2.003 1.999 0.004 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.002 1.999 0.003 -0.001
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.002 1.999 0.003 -0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.000
11 Si 2 4.000 2.001 1.999 0.002 -0.001
12 Si 2 4.000 2.002 1.999 0.003 -0.001
13 Si 2 4.000 2.001 1.999 0.002 -0.001
14 Si 2 4.000 2.002 1.999 0.003 -0.000
15 Si 2 4.000 2.001 1.998 0.003 0.001
16 Si 2 4.000 2.001 1.999 0.002 -0.001
17 Si 2 4.000 2.001 1.999 0.001 -0.000
18 Si 2 4.000 2.001 1.999 0.003 -0.000
19 Si 2 4.000 2.001 1.999 0.001 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 2.000 0.002 -0.001
22 Si 2 4.000 2.001 1.999 0.002 -0.000
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.000 1.999 0.001 0.001
25 Si 2 4.000 2.001 1.999 0.002 0.000
26 Si 2 4.000 1.974 1.966 0.008 0.060
27 Si 2 4.000 2.001 1.999 0.001 0.000
28 Si 2 4.000 2.002 1.998 0.003 0.000
29 Si 2 4.000 2.002 1.999 0.003 -0.001
30 Si 2 4.000 2.002 1.999 0.003 -0.002
31 Si 2 4.000 2.002 2.000 0.002 -0.002
32 Si 2 4.000 2.001 1.999 0.002 0.000
33 Si 2 4.000 2.001 1.999 0.002 0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.002 2.000 0.002 -0.001
36 Si 2 4.000 2.002 1.999 0.003 -0.001
37 Si 2 4.000 2.001 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.998 0.003 -0.000
39 Si 2 4.000 2.001 1.999 0.001 0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.001
41 Si 2 4.000 2.002 1.999 0.003 -0.001
42 Si 2 4.000 2.001 1.999 0.002 -0.000
43 Si 2 4.000 2.001 1.999 0.001 0.000
44 Si 2 4.000 2.002 1.999 0.003 -0.001
45 Si 2 4.000 2.001 1.999 0.003 -0.000
46 Si 2 4.000 2.001 1.999 0.003 -0.000
47 Si 2 4.000 2.001 1.999 0.003 -0.000
48 Si 2 4.000 2.001 2.000 0.001 -0.001
49 Si 2 4.000 2.001 2.000 0.001 -0.000
50 Si 2 4.000 2.001 1.999 0.002 0.000
51 Si 2 4.000 2.001 1.999 0.001 -0.000
52 Si 2 4.000 2.002 1.999 0.003 -0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.001 2.000 0.001 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.000 2.000 0.001 -0.000
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.001 1.999 0.003 -0.000
59 Si 2 4.000 2.000 1.999 0.001 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.001 -0.000
62 Si 2 4.000 2.002 2.000 0.002 -0.002
63 Si 2 4.000 2.001 1.999 0.001 -0.000
64 Si 2 4.000 2.001 2.000 0.001 -0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.001
66 Si 2 4.000 2.001 1.999 0.003 0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.001
68 Si 2 4.000 2.002 1.999 0.003 -0.001
69 Si 2 4.000 2.001 1.999 0.002 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.001
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.002 1.999 0.002 -0.001
74 Si 2 4.000 2.001 1.998 0.003 0.000
75 Si 2 4.000 2.000 1.999 0.001 0.000
76 Si 2 4.000 2.002 1.998 0.003 -0.000
77 Si 2 4.000 2.001 1.999 0.002 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.002 1.999 0.002 -0.001
80 Si 2 4.000 2.001 1.999 0.002 -0.001
81 Si 2 4.000 2.001 1.999 0.002 0.001
82 Si 2 4.000 2.001 1.999 0.002 -0.000
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.002 1.999 0.003 -0.001
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.001 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.001
88 Si 2 4.000 2.001 2.000 0.001 -0.000
89 Si 2 4.000 2.001 1.999 0.001 -0.000
90 Si 2 4.000 2.001 1.999 0.002 -0.000
91 Si 2 4.000 2.001 2.000 0.001 -0.001
92 Si 2 4.000 2.002 1.999 0.003 -0.001
93 Si 2 4.000 2.001 1.999 0.001 -0.000
94 Si 2 4.000 2.001 1.999 0.002 -0.001
95 Si 2 4.000 2.001 1.999 0.002 -0.000
96 Si 2 4.000 2.001 2.000 0.002 -0.001
97 Si 2 4.000 2.001 1.999 0.002 -0.000
98 Si 2 4.000 2.002 1.998 0.004 0.000
99 Si 2 4.000 2.002 1.998 0.004 -0.000
100 Si 2 4.000 1.977 1.964 0.013 0.060
101 Si 2 4.000 2.002 1.999 0.003 -0.001
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.002 1.999 0.003 -0.001
104 Si 2 4.000 2.002 1.998 0.004 -0.000
105 Si 2 4.000 2.002 1.998 0.004 -0.001
106 Si 2 4.000 2.001 1.999 0.003 -0.000
107 Si 2 4.000 2.000 1.999 0.001 0.001
108 Si 2 4.000 2.001 1.999 0.003 0.000
109 Si 2 4.000 2.001 1.999 0.002 -0.001
110 Si 2 4.000 2.001 1.999 0.002 -0.000
111 Si 2 4.000 2.002 2.000 0.003 -0.002
112 Si 2 4.000 2.001 1.999 0.002 -0.001
113 Si 2 4.000 2.001 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.003 -0.000
117 Si 2 4.000 2.001 2.000 0.001 -0.000
118 Si 2 4.000 2.001 1.999 0.002 0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.001
120 Si 2 4.000 2.001 2.000 0.001 -0.001
121 Si 2 4.000 2.001 1.999 0.002 -0.000
122 Si 2 4.000 2.003 1.999 0.004 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.002 1.999 0.003 -0.001
126 Si 2 4.000 2.001 1.999 0.002 0.001
127 Si 2 4.000 2.001 1.999 0.002 0.000
128 Si 2 4.000 2.002 1.999 0.002 -0.001
129 Si 2 4.000 2.001 1.999 0.002 0.000
130 Si 2 4.000 2.001 1.999 0.001 -0.000
131 Si 2 4.000 2.001 1.999 0.002 -0.001
132 Si 2 4.000 2.001 2.000 0.002 -0.001
133 Si 2 4.000 2.001 1.999 0.002 0.001
134 Si 2 4.000 2.001 1.999 0.001 -0.000
135 Si 2 4.000 2.001 2.000 0.001 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.999 0.004 -0.001
138 Si 2 4.000 2.001 2.000 0.001 -0.000
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.001
144 Si 2 4.000 2.001 1.999 0.001 -0.000
145 Si 2 4.000 2.001 1.999 0.002 -0.000
146 Si 2 4.000 2.000 2.000 0.001 0.000
147 Si 2 4.000 2.001 1.999 0.001 0.000
148 Si 2 4.000 2.000 1.999 0.001 0.000
149 Si 2 4.000 2.001 2.000 0.001 -0.001
150 Si 2 4.000 2.001 1.999 0.001 -0.000
151 Si 2 4.000 2.001 1.999 0.001 -0.000
152 Si 2 4.000 2.000 2.000 0.001 0.000
153 Si 2 4.000 2.001 1.999 0.002 -0.000
154 Si 2 4.000 2.001 1.999 0.001 -0.000
155 Si 2 4.000 2.000 2.000 0.001 -0.000
156 Si 2 4.000 2.000 1.999 0.000 0.001
157 Si 2 4.000 2.002 2.000 0.002 -0.002
158 Si 2 4.000 2.001 2.000 0.001 -0.000
159 Si 2 4.000 2.001 2.000 0.001 -0.000
160 Si 2 4.000 2.001 1.999 0.001 0.000
161 Si 2 4.000 2.001 1.999 0.002 -0.000
162 Si 2 4.000 2.001 1.999 0.001 0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.001
165 Si 2 4.000 2.001 1.999 0.002 0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.001 1.999 0.001 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.003 -0.000
170 Si 2 4.000 2.000 1.999 0.001 0.000
171 Si 2 4.000 2.001 1.999 0.001 0.000
172 Si 2 4.000 2.001 1.999 0.001 -0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.002 -0.001
175 Si 2 4.000 2.001 1.999 0.002 -0.001
176 Si 2 4.000 2.001 2.000 0.001 -0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.000 2.000 0.001 -0.000
179 Si 2 4.000 2.001 1.999 0.001 -0.000
180 Si 2 4.000 2.001 2.000 0.001 -0.000
181 Si 2 4.000 2.001 1.999 0.002 -0.000
182 Si 2 4.000 2.001 2.000 0.001 -0.000
183 Si 2 4.000 2.000 2.000 0.001 -0.000
184 Si 2 4.000 2.001 2.000 0.001 -0.000
185 Si 2 4.000 2.001 1.999 0.001 0.000
186 Si 2 4.000 2.000 1.999 0.001 0.000
187 Si 2 4.000 2.000 2.000 0.001 -0.000
188 Si 2 4.000 2.000 2.000 0.000 0.000
189 Si 2 4.000 2.001 1.999 0.002 -0.000
190 Si 2 4.000 2.001 2.000 0.001 -0.001
191 Si 2 4.000 2.000 2.000 0.001 -0.000
192 Si 2 4.000 2.001 1.999 0.001 -0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.000
194 Si 2 4.000 2.000 1.999 0.001 0.000
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 -0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 2.000 0.001 -0.000
199 Si 2 4.000 2.001 1.999 0.001 0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.000 1.999 0.001 0.000
203 Si 2 4.000 2.000 1.999 0.001 0.000
204 Si 2 4.000 2.001 1.999 0.002 -0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 1.999 0.002 -0.001
207 Si 2 4.000 2.001 1.999 0.002 -0.001
208 Si 2 4.000 2.001 1.999 0.002 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.000 1.999 0.001 0.000
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.001 1.999 0.001 -0.000
213 Si 2 4.000 2.001 1.999 0.001 -0.000
214 Si 2 4.000 2.001 2.000 0.001 -0.001
215 Si 2 4.000 2.001 2.000 0.001 -0.000
216 Si 2 4.000 2.001 2.000 0.001 -0.000
217 Si 2 4.000 2.001 1.999 0.002 -0.000
218 Si 2 4.000 2.001 1.999 0.001 0.000
219 Si 2 4.000 2.001 2.000 0.001 -0.000
220 Si 2 4.000 2.000 2.000 0.001 0.000
221 Si 2 4.000 2.001 1.999 0.002 -0.000
222 Si 2 4.000 2.001 2.000 0.001 -0.000
223 Si 2 4.000 2.001 2.000 0.001 -0.000
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.002 1.999 0.003 -0.000
226 Si 2 4.000 2.000 1.999 0.002 0.001
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 -0.000
229 Si 2 4.000 2.002 2.000 0.002 -0.002
230 Si 2 4.000 2.001 2.000 0.001 -0.000
231 Si 2 4.000 2.001 2.000 0.001 -0.000
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 1.999 0.001 0.000
235 Si 2 4.000 2.001 1.999 0.001 0.000
236 Si 2 4.000 2.000 1.999 0.001 0.001
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.002 -0.001
239 Si 2 4.000 2.001 2.000 0.002 -0.001
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 0.000
242 Si 2 4.000 2.001 2.000 0.001 -0.000
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.001 0.000
245 Si 2 4.000 2.001 1.999 0.001 -0.000
246 Si 2 4.000 2.001 2.000 0.001 -0.000
247 Si 2 4.000 2.001 1.999 0.001 -0.000
248 Si 2 4.000 2.001 2.000 0.001 -0.000
249 Si 2 4.000 2.001 1.999 0.002 0.000
250 Si 2 4.000 2.001 1.999 0.002 -0.001
251 Si 2 4.000 2.001 1.999 0.001 -0.000
252 Si 2 4.000 2.001 2.000 0.001 -0.000
253 Si 2 4.000 2.001 1.999 0.002 0.000
254 Si 2 4.000 2.001 1.999 0.001 -0.000
255 Si 2 4.000 2.001 1.999 0.001 -0.000
256 Si 2 4.000 2.001 1.999 0.001 -0.000
257 Si 2 4.000 2.000 2.000 0.001 0.000
258 Si 2 4.000 2.001 1.999 0.001 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.001
261 Si 2 4.000 2.001 1.999 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.000
264 Si 2 4.000 2.000 1.999 0.001 0.001
265 Si 2 4.000 2.001 1.999 0.002 -0.000
266 Si 2 4.000 2.001 1.999 0.001 -0.000
267 Si 2 4.000 2.001 1.999 0.002 0.000
268 Si 2 4.000 2.000 1.999 0.001 0.000
269 Si 2 4.000 2.001 1.999 0.001 0.000
270 Si 2 4.000 2.001 1.999 0.002 -0.000
271 Si 2 4.000 2.001 1.999 0.002 -0.001
272 Si 2 4.000 2.000 1.999 0.001 0.000
273 Si 2 4.000 2.000 1.999 0.001 0.000
274 Si 2 4.000 2.001 2.000 0.001 -0.000
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 2.000 0.001 -0.000
277 Si 2 4.000 2.000 2.000 0.000 0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 1.999 0.001 0.000
280 Si 2 4.000 2.001 2.000 0.001 -0.000
281 Si 2 4.000 2.000 2.000 0.001 -0.000
282 Si 2 4.000 2.001 2.000 0.001 -0.000
283 Si 2 4.000 2.001 2.000 0.001 -0.001
284 Si 2 4.000 2.001 2.000 0.001 -0.001
285 Si 2 4.000 2.000 2.000 0.001 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.001 1.999 0.001 0.000
288 Si 2 4.000 2.001 2.000 0.002 -0.001
289 Si 2 4.000 2.000 2.000 0.000 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.001
293 Si 2 4.000 2.001 1.999 0.001 0.000
294 Si 2 4.000 2.001 1.999 0.002 -0.000
295 Si 2 4.000 2.001 1.999 0.002 0.000
296 Si 2 4.000 2.001 1.999 0.001 0.000
297 Si 2 4.000 2.001 1.999 0.001 -0.000
298 Si 2 4.000 2.001 1.999 0.001 -0.000
299 Si 2 4.000 2.001 1.999 0.001 0.000
300 Si 2 4.000 2.001 2.000 0.001 -0.000
301 Si 2 4.000 2.001 1.999 0.001 0.000
302 Si 2 4.000 2.001 1.999 0.002 -0.000
303 Si 2 4.000 2.001 1.999 0.002 -0.000
304 Si 2 4.000 2.000 2.000 0.001 -0.000
305 Si 2 4.000 2.001 2.000 0.001 -0.000
306 Si 2 4.000 2.000 2.000 0.001 -0.000
307 Si 2 4.000 2.001 1.999 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.000 2.000 0.000 0.000
310 Si 2 4.000 2.001 2.000 0.001 -0.000
311 Si 2 4.000 2.001 1.999 0.001 0.000
312 Si 2 4.000 2.001 2.000 0.001 -0.000
313 Si 2 4.000 2.000 2.000 0.001 -0.000
314 Si 2 4.000 2.001 1.999 0.001 -0.000
315 Si 2 4.000 2.000 2.000 0.000 0.000
316 Si 2 4.000 2.001 2.000 0.001 -0.000
317 Si 2 4.000 2.000 2.000 0.001 0.000
318 Si 2 4.000 2.001 1.999 0.001 -0.000
319 Si 2 4.000 2.001 1.999 0.001 0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.000 1.999 0.001 0.001
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.001
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.002 -0.000
327 Si 2 4.000 2.001 1.999 0.001 0.000
328 Si 2 4.000 2.001 1.999 0.002 -0.000
329 Si 2 4.000 2.001 1.999 0.001 -0.000
330 Si 2 4.000 2.001 1.999 0.002 -0.000
331 Si 2 4.000 2.000 1.999 0.001 0.000
332 Si 2 4.000 2.001 1.999 0.001 -0.000
333 Si 2 4.000 2.001 1.999 0.002 -0.000
334 Si 2 4.000 2.001 1.999 0.002 -0.000
335 Si 2 4.000 2.001 1.999 0.002 -0.000
336 Si 2 4.000 2.001 1.999 0.001 -0.000
337 Si 2 4.000 2.001 2.000 0.001 -0.000
338 Si 2 4.000 2.000 1.999 0.001 0.000
339 Si 2 4.000 2.000 1.999 0.001 0.000
340 Si 2 4.000 2.001 1.999 0.002 -0.000
341 Si 2 4.000 2.000 2.000 0.000 -0.000
342 Si 2 4.000 2.001 1.999 0.001 -0.000
343 Si 2 4.000 2.001 1.999 0.001 -0.000
344 Si 2 4.000 2.001 2.000 0.001 -0.000
345 Si 2 4.000 2.000 2.000 0.001 -0.000
346 Si 2 4.000 2.001 1.999 0.001 0.000
347 Si 2 4.000 2.000 2.000 0.000 0.000
348 Si 2 4.000 2.001 2.000 0.001 -0.000
349 Si 2 4.000 2.001 2.000 0.001 -0.000
350 Si 2 4.000 2.001 1.999 0.001 -0.000
351 Si 2 4.000 2.001 1.999 0.001 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.000 2.000 0.001 0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.002 1.999 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.001
357 Si 2 4.000 2.001 1.999 0.002 -0.001
358 Si 2 4.000 2.001 1.999 0.002 0.000
359 Si 2 4.000 2.001 1.999 0.001 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.001 1.999 0.001 0.000
362 Si 2 4.000 2.001 1.999 0.002 -0.000
363 Si 2 4.000 2.001 1.999 0.002 -0.000
364 Si 2 4.000 2.001 2.000 0.001 -0.000
365 Si 2 4.000 2.001 1.999 0.002 -0.000
366 Si 2 4.000 2.001 1.999 0.002 -0.000
367 Si 2 4.000 2.001 1.999 0.002 -0.000
368 Si 2 4.000 2.001 1.999 0.001 0.000
369 Si 2 4.000 2.000 1.999 0.001 0.000
370 Si 2 4.000 2.001 1.999 0.001 -0.000
371 Si 2 4.000 2.001 1.999 0.002 -0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.000 2.000 0.001 -0.000
374 Si 2 4.000 2.001 1.999 0.001 -0.000
375 Si 2 4.000 2.001 1.999 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.000
377 Si 2 4.000 2.000 2.000 0.001 0.000
378 Si 2 4.000 2.001 1.999 0.001 -0.000
379 Si 2 4.000 2.000 1.999 0.001 0.001
380 Si 2 4.000 2.001 2.000 0.001 -0.001
381 Si 2 4.000 2.001 2.000 0.001 -0.000
382 Si 2 4.000 2.001 1.999 0.001 -0.000
383 Si 2 4.000 2.001 2.000 0.001 -0.000
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.001 1.999 0.002 -0.000
386 Si 2 4.000 2.001 1.999 0.003 0.000
387 Si 2 4.000 1.976 1.965 0.010 0.059
388 Si 2 4.000 2.002 1.998 0.004 -0.000
389 Si 2 4.000 2.002 2.000 0.002 -0.002
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.002 1.999 0.003 -0.001
392 Si 2 4.000 2.002 1.998 0.004 -0.000
393 Si 2 4.000 2.002 1.999 0.003 -0.001
394 Si 2 4.000 2.001 1.999 0.002 -0.000
395 Si 2 4.000 2.002 1.999 0.003 -0.001
396 Si 2 4.000 2.000 1.999 0.001 0.001
397 Si 2 4.000 2.002 1.999 0.002 -0.001
398 Si 2 4.000 2.002 1.999 0.003 -0.000
399 Si 2 4.000 2.002 1.999 0.002 -0.001
400 Si 2 4.000 2.002 1.999 0.002 -0.001
401 Si 2 4.000 2.001 1.999 0.002 -0.001
402 Si 2 4.000 2.001 2.000 0.001 -0.001
403 Si 2 4.000 2.002 1.999 0.003 -0.001
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.002 -0.000
408 Si 2 4.000 2.002 1.999 0.002 -0.001
409 Si 2 4.000 2.002 1.999 0.003 -0.001
410 Si 2 4.000 2.002 1.999 0.003 -0.001
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.001 1.999 0.002 -0.000
413 Si 2 4.000 2.001 1.999 0.002 0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.998 0.002 0.001
416 Si 2 4.000 2.003 1.999 0.004 -0.002
417 Si 2 4.000 2.002 1.999 0.003 -0.000
418 Si 2 4.000 2.001 1.999 0.002 0.001
419 Si 2 4.000 2.002 1.999 0.003 -0.001
420 Si 2 4.000 2.001 1.999 0.002 -0.001
421 Si 2 4.000 2.001 1.999 0.002 -0.000
422 Si 2 4.000 2.002 2.000 0.003 -0.002
423 Si 2 4.000 2.001 1.999 0.001 0.000
424 Si 2 4.000 2.002 1.999 0.003 -0.001
425 Si 2 4.000 2.001 1.999 0.002 -0.001
426 Si 2 4.000 2.001 1.999 0.002 -0.000
427 Si 2 4.000 2.002 1.999 0.003 -0.000
428 Si 2 4.000 2.001 1.999 0.001 0.000
429 Si 2 4.000 2.002 1.999 0.003 -0.001
430 Si 2 4.000 2.002 1.999 0.002 -0.001
431 Si 2 4.000 2.001 1.999 0.002 -0.000
432 Si 2 4.000 2.002 1.999 0.003 -0.001
433 Si 2 4.000 2.001 1.999 0.002 -0.001
434 Si 2 4.000 2.001 1.999 0.001 0.000
435 Si 2 4.000 2.002 1.999 0.003 -0.001
436 Si 2 4.000 2.001 1.999 0.002 -0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 0.000
439 Si 2 4.000 2.001 1.999 0.002 0.000
440 Si 2 4.000 2.002 1.999 0.003 -0.001
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.001
443 Si 2 4.000 2.002 1.999 0.002 -0.001
444 Si 2 4.000 2.001 2.000 0.001 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.003 0.000
447 Si 2 4.000 2.001 1.999 0.002 0.000
448 Si 2 4.000 2.002 1.999 0.003 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.001
450 Si 2 4.000 2.002 1.999 0.003 -0.000
451 Si 2 4.000 2.002 1.999 0.003 -0.001
452 Si 2 4.000 2.002 1.999 0.003 -0.001
453 Si 2 4.000 2.001 1.999 0.003 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.000
455 Si 2 4.000 2.001 1.999 0.002 0.000
456 Si 2 4.000 2.003 1.999 0.004 -0.001
457 Si 2 4.000 2.002 1.999 0.003 -0.001
458 Si 2 4.000 2.001 1.999 0.002 -0.000
459 Si 2 4.000 2.002 1.999 0.003 -0.001
460 Si 2 4.000 2.001 1.999 0.002 -0.000
461 Si 2 4.000 2.002 1.999 0.003 -0.001
462 Si 2 4.000 2.001 1.999 0.002 -0.000
463 Si 2 4.000 2.002 1.999 0.003 -0.000
464 Si 2 4.000 2.002 1.999 0.003 -0.001
465 Si 2 4.000 2.001 1.999 0.002 -0.000
466 Si 2 4.000 2.001 1.999 0.002 0.000
467 Si 2 4.000 2.002 1.999 0.003 -0.000
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.001
470 Si 2 4.000 2.001 1.999 0.002 0.000
471 Si 2 4.000 2.001 1.999 0.002 -0.000
472 Si 2 4.000 2.002 1.999 0.003 -0.001
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.001
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.002 1.999 0.003 -0.001
481 Si 2 4.000 2.002 1.999 0.003 -0.001
482 Si 2 4.000 2.001 1.998 0.003 0.000
483 Si 2 4.000 2.004 1.999 0.005 -0.002
484 Si 2 4.000 2.003 1.999 0.004 -0.002
485 Si 2 4.000 2.001 1.999 0.003 0.000
486 Si 2 4.000 2.001 1.998 0.003 0.001
487 Si 2 4.000 2.002 1.999 0.003 -0.001
488 Si 2 4.000 2.003 1.999 0.004 -0.002
489 Si 2 4.000 2.002 1.999 0.003 -0.001
490 Si 2 4.000 2.001 1.999 0.002 -0.000
491 Si 2 4.000 2.003 1.999 0.004 -0.001
492 Si 2 4.000 2.001 1.999 0.002 -0.001
493 Si 2 4.000 2.002 1.999 0.003 -0.001
494 Si 2 4.000 2.001 1.998 0.003 0.000
495 Si 2 4.000 2.001 1.998 0.003 0.001
496 Si 2 4.000 2.002 1.999 0.003 -0.001
497 Si 2 4.000 2.001 1.999 0.002 -0.000
498 Si 2 4.000 2.000 1.999 0.002 0.001
499 Si 2 4.000 2.002 1.999 0.003 -0.001
500 Si 2 4.000 2.001 1.999 0.002 -0.000
501 Si 2 4.000 2.001 2.000 0.002 -0.001
502 Si 2 4.000 2.001 1.999 0.002 -0.000
503 Si 2 4.000 2.002 1.999 0.003 -0.001
504 Si 2 4.000 2.002 1.999 0.003 -0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.998 0.003 0.001
507 Si 2 4.000 2.002 1.998 0.004 -0.000
508 Si 2 4.000 2.002 1.999 0.003 -0.000
509 Si 2 4.000 2.002 2.000 0.002 -0.002
510 Si 2 4.000 2.002 2.000 0.002 -0.001
511 Si 2 4.000 2.002 2.000 0.002 -0.002
512 Si 2 4.000 1.975 1.965 0.010 0.060
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 2.74160817 Y= -45.07745566 Z= -13.74360007 Total= 47.20571964
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27390169 -0.24645344 -0.23745653 -0.23743214
-0.23742464 -0.23700368 -0.23700064 -0.23512747
-0.22816306 -0.22814613 -0.22813773 -0.22751478
-0.22750323 -0.22748523 -0.22723704 -0.22721414
-0.22715841 -0.22714251 -0.22713715 -0.22350758
-0.21820204 -0.21817476 -0.21817136 -0.21797063
-0.21796592 -0.21795637 -0.21794114 -0.21481582
-0.20801050 -0.20798710 -0.20792583 -0.20775641
-0.20768751 -0.20598904 -0.19992904 -0.19983569
-0.19978532 -0.19906006 -0.19899749 -0.19893322
-0.19889214 -0.19888260 -0.19864239 -0.19862562
-0.19858487 -0.19854630 -0.19851477 -0.19850547
-0.19840461 -0.19838383 -0.19835723 -0.19827288
-0.19825115 -0.19814325 -0.19808769 -0.19808164
-0.19805872 -0.19438979 -0.19115217 -0.19113973
-0.19110120 -0.19069269 -0.19066758 -0.19063160
-0.19045170 -0.19016469 -0.19015304 -0.19013549
-0.19009568 -0.19008031 -0.19007882 -0.19007003
-0.19004834 -0.19003411 -0.19002165 -0.19000600
-0.18999506 -0.18995930 -0.18994191 -0.18991405
-0.18989676 -0.18154225 -0.17314033 -0.17306129
-0.17300461 -0.17259846 -0.17258813 -0.17249970
-0.17249826 -0.17241511 -0.17236725 -0.17229416
-0.17226037 -0.17061866 -0.16906909 -0.16899082
-0.16888841 -0.16776059 -0.16774368 -0.16772243
-0.16765469 -0.16763548 -0.16758304 -0.16755675
-0.16755082 -0.16750859 -0.16747326 -0.16744012
-0.16742773 -0.16734503 -0.16730469 -0.16725514
-0.16722519 -0.16721813 -0.16719086 -0.16713304
-0.16711871 -0.16321008 -0.16181637 -0.16171867
-0.16161120 -0.16117347 -0.16007416 -0.16000730
-0.15996661 -0.15970809 -0.15969847 -0.15718180
-0.15385682 -0.15382896 -0.15377772 -0.15285277
-0.15281028 -0.15243701 -0.15242143 -0.15237451
-0.15235911 -0.15232322 -0.15230076 -0.15227946
-0.15226551 -0.15224263 -0.15219152 -0.15214186
-0.15211533 -0.15191905 -0.15191612 -0.15189181
-0.15186999 -0.15184810 -0.15179498 -0.14952420
-0.14835568 -0.14832338 -0.14826774 -0.14784118
-0.14783142 -0.14779359 -0.14775665 -0.14771244
-0.14770686 -0.14770426 -0.14766969 -0.14766617
-0.14762634 -0.14760508 -0.14759397 -0.14758141
-0.14756165 -0.14751661 -0.14750745 -0.14749090
-0.14747546 -0.14742741 -0.14738943 -0.14390427
-0.14287694 -0.14285063 -0.14275449 -0.14237450
-0.14232049 -0.14231538 -0.14224708 -0.14214233
-0.14212214 -0.14208949 -0.14206814 -0.14200197
-0.14196839 -0.14195145 -0.14191701 -0.14182202
-0.14180618 -0.14179116 -0.14175890 -0.14175132
-0.14170152 -0.14165384 -0.14160842 -0.13519477
-0.13384306 -0.13382406 -0.13375518 -0.13342896
-0.13338130 -0.13336365 -0.13317518 -0.13312686
-0.13310774 -0.13307320 -0.13306095 -0.13302022
-0.13300688 -0.13292578 -0.13283871 -0.13281898
-0.13272550 -0.13270385 -0.13264638 -0.13263387
-0.13260790 -0.13258073 -0.13254601 -0.11367436
-0.11108445 -0.11106958 -0.11103426 -0.11066999
-0.11065287 -0.11060556 -0.11057270 -0.11055413
-0.11052419 -0.11049677 -0.11042676 -0.10111446
-0.09661772 -0.09649937 -0.09640107 -0.09577757
-0.09568406 -0.09433804 -0.09363789 -0.09360448
-0.09351264 -0.09289394 -0.09284459 -0.09280768
-0.09274414 -0.09269841 -0.09262283 -0.09259207
-0.09255724 -0.09247070 -0.09245471 -0.09242865
-0.09236478 -0.09232528 -0.09228417 -0.09225310
-0.09221209 -0.09214102 -0.09211536 -0.09210147
-0.09200023 -0.08991725 -0.08960835 -0.08959372
-0.08951547 -0.08941424 -0.08937822 -0.08933438
-0.08930384 -0.08926128 -0.08925614 -0.08919779
-0.08909502 -0.07650361 -0.07453178 -0.07450376
-0.07447326 -0.07394103 -0.07383819 -0.07380575
-0.07378612 -0.07373011 -0.07368623 -0.07366930
-0.07356275 -0.06642019 -0.06517133 -0.06498642
-0.06494991 -0.06210997 -0.06021566 -0.06004984
-0.05995162 -0.05798181 -0.05795395 -0.05794216
-0.05787351 -0.05775032 -0.05772732 -0.05762941
-0.05755833 -0.05737166 -0.05734419 -0.05732350
-0.05729594 -0.05715458 -0.05714712 -0.05711350
-0.05709804 -0.05707970 -0.05701202 -0.05687612
-0.05682101 -0.05311498 -0.05126931 -0.05125311
-0.05117644 -0.05017584 -0.05004871 -0.05002202
-0.04983807 -0.04981493 -0.04973397 -0.04968637
-0.04967424 -0.04953769 -0.04950344 -0.04943997
-0.04942724 -0.04938867 -0.04934442 -0.04930034
-0.04928212 -0.04925261 -0.04922281 -0.04916714
-0.04913818 -0.04582264 -0.04529536 -0.04514297
-0.04511008 -0.04344092 -0.04340136 -0.04334088
-0.04307757 -0.04299923 -0.04297087 -0.04295542
-0.04292922 -0.04284916 -0.04283056 -0.04279554
-0.04277650 -0.04271816 -0.04270339 -0.04267699
-0.04264882 -0.04257336 -0.04255143 -0.04253905
-0.04249059 -0.04241357 -0.04239957 -0.04236724
-0.04234461 -0.04225875 -0.04222677 -0.04220971
-0.04219583 -0.04218574 -0.04215944 -0.04213943
-0.04213271 -0.04211491 -0.04209595 -0.04206869
-0.04205590 -0.04200115 -0.04195785 -0.04195047
-0.04194427 -0.04191908 -0.04190357 -0.04186922
-0.04184577 -0.03051822 -0.02900589 -0.02898107
-0.02891893 -0.02807047 -0.02796088 -0.02763930
-0.02753518 -0.02750151 -0.02746764 -0.02744993
-0.02743598 -0.02742229 -0.02740100 -0.02738106
-0.02733732 -0.02731608 -0.02727761 -0.02719526
-0.02710029 -0.02708058 -0.02705879 -0.02703915
-0.02703004 -0.01981040 -0.01964161 -0.01960297
-0.01954838 -0.01948087 -0.01933548 -0.01118516
-0.01060694 -0.01052978 -0.01047269 -0.00978109
-0.00977328 -0.00973397 -0.00965002 -0.00964190
-0.00958263 -0.00954949 -0.00953548 -0.00419386
-0.00415397 -0.00404961 -0.00397889 -0.00301387
-0.00299223 -0.00286774 -0.00274757 -0.00217367
-0.00216746 -0.00214553 -0.00213954 -0.00212405
-0.00211167 -0.00209262 -0.00207245 -0.00200862
-0.00199537 -0.00199119 -0.00196029 -0.00194123
-0.00192444 -0.00192016 -0.00191126 0.02603345
0.02616393 0.02618806 0.03001034 0.03310824
0.03314092 0.03323847 0.03359465 0.03364457
0.03376650 0.03380530 0.03381467 0.03383697
0.03389893 0.03393569 0.03394353 0.03401347
0.03409908 0.03415942 0.03419584 0.03422884
0.03423175 0.03424973 0.03426342 0.03426920
0.03428773 0.03429803 0.03432467 0.03434765
0.03436252 0.03440110 0.03444277 0.03445090
0.03449962 0.03452225 0.03458979 0.03609644
0.03610760 0.03613956 0.03662466 0.03669108
0.03689092 0.03691064 0.03692844 0.03698988
0.03699539 0.03701762 0.03709558 0.03728205
0.03735100 0.03735826 0.03736909 0.03738784
0.03741680 0.03742662 0.03747119 0.03748200
0.03750099 0.03751841 0.03754145 0.04608440
0.04611900 0.04618308 0.04698786 0.04742306
0.04747481 0.04757450 0.04758697 0.04896291
0.04903092 0.04904815 0.05069895 0.05070791
0.05083967 0.05085353 0.05086781 0.05090267
0.05094563 0.05097121 0.05097305 0.05306738
0.05308302 0.05310351 0.05431888 0.05444505
0.05445366 0.05447911 0.05449924 0.05454581
0.05458181 0.05463097 0.05463410 0.05789855
0.05795961 0.05799014 0.06041195 0.06171442
0.06174493 0.06179692 0.06184393 0.06186850
0.06224468 0.06224957 0.06228301 0.06229003
0.06232566 0.06233875 0.06235217 0.06236456
0.06239268 0.06240142 0.06242069 0.06243834
0.06247372 0.06247891 0.06250090 0.06253251
0.06254876 0.06255996 0.06262232 0.06263937
0.06264408 0.06422304 0.06425124 0.06431211
0.06504815 0.06526975 0.06528192 0.06531109
0.06532956 0.06535127 0.06544240 0.06544871
0.06550685 0.06556691 0.06557769 0.06561084
0.06561823 0.06566552 0.06568127 0.06569216
0.06571748 0.06573492 0.06575172 0.06577988
0.06585496 0.06599473 0.06602991 0.06606129
0.06618847 0.06624485 0.06627120 0.06665797
0.06670338 0.06673001 0.06678605 0.06681474
0.06691844 0.06697351 0.06700129 0.06703083
0.06705660 0.06709074 0.06711143 0.06718973
0.06725955 0.06727208 0.06727905 0.06730911
0.06735457 0.06867617 0.06872065 0.06872319
0.06886698 0.06890233 0.06890953 0.06892258
0.06892491 0.06894864 0.06895494 0.06896027
0.06896898 0.06897429 0.06898893 0.06899982
0.06901474 0.06903005 0.06905154 0.06910943
0.06913638 0.06914641 0.06915413 0.06916146
0.06923653 0.08354542 0.08360920 0.08368825
0.08749943 0.08753997 0.08755141 0.08837274
0.08842006 0.08848282 0.09059237 0.09063108
0.09064065 0.09065691 0.09067522 0.09070263
0.09071336 0.09073424 0.09075879 0.09084622
0.09089231 0.09090751 0.09093039 0.09095452
0.09100531 0.09111612 0.09118557 0.09119088
0.09121906 0.09123359 0.09124408 0.09127441
0.09177271 0.09183651 0.09185759 0.09206444
0.09211023 0.09214680 0.09220594 0.09248280
0.09250516 0.09253494 0.09260661 0.09266647
0.09278364 0.09282662 0.09284820 0.09287191
0.09289545 0.09290680 0.09293437 0.09294520
0.09294577 0.09297869 0.09301687 0.09304421
0.09307159 0.09311503 0.09315829 0.09318755
0.09322098 0.09328056 0.09335267 0.09336514
0.09345328 0.09346095 0.09349265 0.09546570
0.09553738 0.09556545 0.09653032 0.09656650
0.09662195 0.09669238 0.09674109 0.09676067
0.09678546 0.09681880 0.09682293 0.09685463
0.09687896 0.09694019 0.09696738 0.09698442
0.09700883 0.09703951 0.09706368 0.09716775
0.09737785 0.09740856 0.09743564 0.09747374
0.09753906 0.09758282 0.09759719 0.09764917
0.09766447 0.09768636 0.09770402 0.09772574
0.09774074 0.09778227 0.09779039 0.10051666
0.10063300 0.10066195 0.10101628 0.10132416
0.10138796 0.10142035 0.10146320 0.10149012
0.10151650 0.10153387 0.10156265 0.10185151
0.10187205 0.10190846 0.10195483 0.10198877
0.10200481 0.10204821 0.10205796 0.10211641
0.10213069 0.10221722 0.10228284 0.10301892
0.10306904 0.10312167 0.10320383 0.10325036
0.10327841 0.10329395 0.10334164 0.10336606
0.10339889 0.10342821 0.10347357 0.10936163
0.10942759 0.10951039 0.11093515 0.11096551
0.11099981 0.11116094 0.11117983 0.11118847
0.11124581 0.11125141 0.11126914 0.11127801
0.11128554 0.11130597 0.11132240 0.11133700
0.11138237 0.11142794 0.11145505 0.11151621
0.11154539 0.11157928 0.11162999 0.11281630
0.11286196 0.11291061 0.11298608 0.11300711
0.11302098 0.11307978 0.11310175 0.11311797
0.11314618 0.11315569 0.11316790 0.11318450
0.11321012 0.11321531 0.11322625 0.11323402
0.11327096 0.11327860 0.11330043 0.11332837
0.11333600 0.11337457 0.11338384 0.12114798
0.12119595 0.12129207 0.12253662 0.12261426
0.12264960 0.12278552 0.12284080 0.12285472
0.12290836 0.12296167 0.12301714 0.12381505
0.12386366 0.12390382 0.12394614 0.12437879
0.12447012 0.12457904 0.12463910 0.12465300
0.12468160 0.12472173 0.12473695 0.12475069
0.12477986 0.12480623 0.12485963 0.12487361
0.12489733 0.12491444 0.12493601 0.12497592
0.12500287 0.12501893 0.12506714 0.13088365
0.13092732 0.13095807 0.13211457 0.13212423
0.13214219 0.13226373 0.13256596 0.13258498
0.13260415 0.13269425 0.13270017 0.13326160
0.13331025 0.13334165 0.13366457 0.13373125
0.13375529 0.13380130 0.13381306 0.13387973
0.13389125 0.13389872 0.13395606 0.13401308
0.13404733 0.13408958 0.13412428 0.13419698
0.13420932 0.13429230 0.13432351 0.13433834
0.13439950 0.13444205 0.13447764 0.13813301
0.13821883 0.13834553 0.13906848 0.13918128
0.13951394 0.13955814 0.13956360 0.13958382
0.13967387 0.13969777 0.13971672 0.13977588
0.13979084 0.13981564 0.13984434 0.13987312
0.13999136 0.14004402 0.14006167 0.14007177
0.14013956 0.14016450 0.14020336 0.14184232
0.14225601 0.14233202 0.14234554 0.14280051
0.14282191 0.14287587 0.14300010 0.14304614
0.14323197 0.14329151 0.14335690 0.14340632
0.14342566 0.14350854 0.14353641 0.14362297
0.14370632 0.14506632 0.14515253 0.14524373
0.14533879 0.14538404 0.14540982 0.14551798
0.14555712 0.14573033 0.14577247 0.14580762
0.14587211 0.14588299 0.14595515 0.14596772
0.14603661 0.14607205 0.14615115 0.14615590
0.14617100 0.14618670 0.14619854 0.14628671
0.14634908 0.14823224 0.14829876 0.14835686
0.14839978 0.14850467 0.14853906 0.14862101
0.14870178 0.16084615 0.16090277 0.16098194
0.16206699 0.16215528 0.16221362 0.16259075
0.16265224 0.16274486 0.16275664 0.16281394
0.16287830 0.16393355 0.16402806 0.16413482
0.16415166 0.16416854 0.16420386 0.16425554
0.16429760 0.16432827 0.16436184 0.16440016
0.16441784 0.16446139 0.16447551 0.16453428
0.16461633 0.18027381 0.18035062 0.18044099
0.18105457 0.18111722 0.18139793 0.18141256
0.18143893 0.18149794 0.18158990 0.18167816
0.18194733 0.19162371 0.19179728 0.19199162
0.21549099
Fermi Energy [eV] : 5.863808
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27364021 -0.24638119 -0.23737978 -0.23735137
-0.23734401 -0.23693218 -0.23692882 -0.23505398
-0.22807690 -0.22806580 -0.22805258 -0.22744012
-0.22742947 -0.22740863 -0.22716744 -0.22714273
-0.22708869 -0.22707103 -0.22706474 -0.22342824
-0.21812511 -0.21809852 -0.21809784 -0.21789654
-0.21789000 -0.21788500 -0.21786855 -0.21473128
-0.20792514 -0.20790539 -0.20784209 -0.20768141
-0.20761385 -0.20591941 -0.19982381 -0.19974259
-0.19969771 -0.19898935 -0.19892671 -0.19885488
-0.19880896 -0.19879796 -0.19856970 -0.19855236
-0.19851181 -0.19847382 -0.19844589 -0.19843261
-0.19833784 -0.19832120 -0.19828996 -0.19820140
-0.19818159 -0.19807953 -0.19802098 -0.19801167
-0.19798991 -0.19432066 -0.19106887 -0.19105772
-0.19101859 -0.19062365 -0.19059880 -0.19056146
-0.19037165 -0.19009783 -0.19008915 -0.19006981
-0.19002706 -0.19001266 -0.19000769 -0.18999989
-0.18997790 -0.18996840 -0.18995467 -0.18993803
-0.18992904 -0.18988744 -0.18987702 -0.18984062
-0.18982780 -0.18145253 -0.17305499 -0.17297048
-0.17291550 -0.17252912 -0.17251613 -0.17242909
-0.17242837 -0.17234555 -0.17229559 -0.17222524
-0.17219179 -0.17055165 -0.16898931 -0.16890913
-0.16880020 -0.16770013 -0.16768108 -0.16765793
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0.18201012 0.19164578 0.19185834 0.19204491
Fermi Energy [eV] : 5.225808
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21586830 0.21616615 0.21621666 0.21626549
0.21650384 0.21969776 0.22002478 0.22014083
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0.29896011 0.29909148 0.29912159 0.29918306
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0.30910423 0.30916850 0.30921917 0.30927934
0.31053016 0.31054011 0.31058929 0.31087409
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0.31124389 0.31127831 0.31130086 0.31132672
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0.31148117 0.31150257 0.31152904 0.31155008
0.31634406 0.31637718 0.31640905 0.31681795
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0.31745905 0.31749207 0.31752543 0.31755557
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0.31775324 0.31779787 0.31785551 0.31787342
0.31788606 0.31798115 0.31804323 0.31815168
0.31816101 0.31820416 0.31885550 0.32214382
0.32222287 0.32232032 0.32324809 0.32326245
0.32328062 0.32328958 0.32334143 0.32334676
0.32344184 0.32344674 0.32347927 0.32351989
0.32353254 0.32360070 0.32369772 0.32605429
0.32664530 0.32669787 0.32673573 0.32782230
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0.32793716 0.32795696 0.32797310 0.32799003
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1.48680505 1.48687776 1.48700555 1.48837843
1.48885977 1.48894358 1.48922625 1.48927570
1.48935482 1.49376502 1.49402816 1.49407488
1.49422266 1.49432399 1.49436699 1.49508915
1.49515321 1.49517414 1.49521025 1.49524508
1.49532412 1.49537152 1.49541032 1.49544830
1.49551354 1.49558306 1.49562155 1.49568467
1.49577083 1.49583288 1.49587500 1.49590133
1.49598755 1.49614801 1.49619495 1.49626345
1.49630857 1.49651439 1.49656462 1.49660659
1.49665244 1.50587293 1.50590864 1.50594798
1.50602311 1.50611096 1.50619288 1.50636479
1.50640545 1.50648470 1.50659269 1.50661620
1.50665096 1.50668954 1.50669842 1.50675157
1.50680246 1.50682801 1.50686139 1.50689561
1.50692271 1.50696416 1.50708876 1.50718052
1.50723279 1.51151861 1.51157173 1.51163338
1.51244791 1.51248660 1.51254372 1.51256303
1.51258291 1.51262525 1.51266933 1.51276831
1.51278417 1.51280313 1.51287989 1.51291358
1.51294638 1.52260968 1.52308324 1.52312519
1.52321149 1.52337258 1.52354760 1.52355444
1.52370424 1.52383897 1.52400880 1.52407061
1.52414825 1.58036672 1.58046444 1.58075804
1.58095656 1.58105562 1.58128301 1.58138357
1.58178048 1.58187050 1.58219145 1.58230086
1.58260836 1.58353530 1.58354842 1.58377566
1.58389335 1.58407264 1.58423324 1.58429176
1.58432806 1.58444829 1.58450678 1.58455688
1.58460861 1.58469267 1.58476741 1.58481493
1.58489017 1.58498153 1.58501511 1.58508806
1.58523924 1.58531664 1.58544714 1.58547873
1.58567084 1.58969543 1.58978195 1.58984933
1.59268903 1.59292420 1.59301679 1.59329264
1.59345252 1.59372212 1.59381724 1.59398449
1.59408940 1.59412877 1.59422823 1.59429361
1.59433811 1.59440122 1.59447919 1.59454477
1.59462972 1.59469320 1.59477016 1.59482348
1.59490461 1.59502220 1.59508453 1.59518832
1.59715843 1.59729769 1.59744391 1.59755580
1.59765209 1.59781613 1.59784291 1.59800563
1.59825854 1.59837082 1.59845935 1.59857238
1.59875448 1.59884351 1.59887289 1.59890876
1.59899293 1.59904686 1.59922234 1.59930524
1.59932985 1.59974353 1.59983357 1.59985565
1.59989018 1.59999548 1.60017776 1.60024841
1.60030887 1.60038893 1.60044610 1.60050790
1.60057439 1.60069967 1.60076268 1.60082340
1.60374870 1.60380749 1.60384270 1.60417051
1.60426027 1.60441245 1.60445040 1.60452401
1.60456168 1.60456670 1.60459149 1.60463621
1.60467061 1.60480594 1.60484910 1.60488374
1.60491861 1.60494451 1.60495926 1.60499063
1.60505827 1.60514059 1.60516926 1.60524493
1.60534303 1.60541483 1.60550021 1.60557096
1.60571163 1.60577830 1.60597035 1.60610576
1.60617367 1.60631088 1.60640913 1.60653319
1.61362144 1.61431772 1.61434323 1.61455206
1.61457819 1.61466242 1.61473776 1.61481372
1.61495959 1.61505711 1.61511966 1.61515707
1.61522964 1.61525344 1.61536258 1.61544655
1.61555134 1.61565597 1.61571271 1.61583733
1.61599319 1.61632598 1.61641791 1.61647697
1.62620180 1.62624693 1.62645107 1.62656629
1.62670680 1.62682287 1.62691702 1.62699710
1.64548059 1.64556451 1.64564681 1.64574470
1.64585740 1.64597429 1.64603158 1.64619719
1.64623080 1.64623429 1.64629413 1.64633316
1.64645490 1.64645646 1.64658355 1.64661948
1.64666180 1.64669962 1.64674053 1.64677249
1.64686237 1.64695366 1.64703912 1.64712564
1.65454498 1.65480556 1.65509343 1.65519146
1.65553534 1.65580371 1.65587111 1.65595303
1.65599518 1.65619782 1.65648837 1.65660065
1.66363655 1.66372644 1.66383257 1.66390268
1.66402607 1.66407002 1.66413291 1.66415078
1.66420195 1.66424526 1.66432531 1.66439506
1.66460243 1.66477261 1.66496068 1.66503335
1.66533767 1.66544658 1.66552584 1.66559472
1.66586147 1.66589157 1.66604524 1.66629174
1.68697266 1.68707006 1.68710065 1.68712795
1.68748512 1.68751385 1.70375512 1.70390370
1.70452833 1.70481939 1.70484195 1.70488306
1.70501854 1.70513485 1.70523465 1.70546153
1.70551491 1.70554887 1.70568625 1.70571869
1.70576689 1.70582719 1.70588904 1.70592390
1.70597845 1.70600499 1.70606121 1.70613545
1.70617083 1.70630736 1.70784831 1.70798165
1.70806868 1.70809163 1.70819886 1.70821222
1.70824875 1.70827338 1.70830276 1.70844288
1.70850790 1.70852841 1.70858276 1.70864923
1.70873938 1.70877279 1.70880281 1.70884265
1.70896178 1.70898456 1.70913545 1.70919771
1.70927780 1.70941056 1.70984759 1.71023080
1.71086192 1.71762483 1.71781052 1.71785058
1.71836488 1.71847236 1.71856539 1.71862313
1.71868401 1.71897863 1.71900178 1.71905527
1.71916223 1.71917756 1.71923181 1.71926881
1.71929622 1.71932459 1.71940898 1.71945176
1.71946105 1.71951496 1.71990605 1.71998405
1.72008946 1.73261644 1.73263002 1.73274687
1.73289749 1.73294971 1.73297895 1.73310341
1.73314150 1.73320267 1.73325146 1.73334136
1.73338954 1.73343286 1.73357250 1.73368254
1.73373027 1.74669178 1.74841072 1.74866345
1.74884511 1.74901806 1.74937036 1.74947437
1.74958021 1.74975017 1.74993249 1.75015284
1.75037813 1.75046565 1.75053170 1.75060822
1.75071021 1.75077822 1.75086048 1.75096373
1.75104142 1.75108313 1.75114504 1.75118186
1.75121560 1.75134203 1.75142473 1.75151281
1.75152824 1.75156485 1.75163538 1.75173068
1.75177382 1.75178181 1.75191918 1.75200823
1.75203814 1.75215089 1.75221903 1.75226342
1.75249004 1.75261934 1.75263365 1.75274474
1.75289650 1.75299875 1.75327282 1.75407345
1.75423734 1.76502132 1.76519245 1.76532759
1.76553819 1.76564749 1.76567212 1.76582048
1.76595113 1.76603002 1.76618987 1.76633616
1.76636471 1.76647833 1.76656790 1.76673397
1.76680207 1.76697162 1.76713051 1.76715373
1.76741402 1.76768082 1.76798318 1.76810914
1.76831622 1.77459369 1.77476364 1.77480270
1.77498866 1.77504511 1.77513116 1.77524603
1.77537449 1.77542926 1.77551018 1.77551844
1.77555786 1.77567939 1.77575986 1.77584552
1.77588158 1.77598201 1.77606311 1.77623964
1.77627375 1.77631122 1.77689096 1.77694510
1.77716192 1.78670846 1.78686837 1.78695769
1.78705543 1.78715214 1.78728196 1.78734698
1.78738221 1.78741811 1.78745422 1.78748177
1.78758090 1.78761928 1.78771552 1.78780278
1.78785390 1.78792891 1.78797311 1.78801173
1.78807602 1.78814422 1.78828249 1.78831822
1.78842275 1.79185802 1.79273965 1.79278462
1.79289840 1.79301690 1.79318324 1.79324942
1.79329592 1.79335913 1.79338008 1.79362118
1.79366501 1.80524314 1.80540901 1.80551618
1.80569846 1.80578766 1.80580618 1.80587426
1.80591974 1.80600983 1.80604632 1.80608564
1.80615473 1.80617346 1.80623601 1.80631294
1.80633158 1.80637075 1.80643433 1.80647712
1.80659238 1.80667364 1.80677696 1.80684366
1.80704335 1.80926262 1.80928256 1.80950237
1.80960363 1.80961947 1.80968969 1.80976711
1.80986323 1.80996403 1.81004416 1.81011016
1.81034581 1.82495623 1.82527300 1.82543367
1.82566200 1.82573607 1.82586537 1.82606830
1.82612260 1.82621439 1.82625117 1.82643931
1.82653941 1.92799163 1.92805890 1.92817120
1.92819941 1.92822833 1.92825841 1.92863686
1.92866568 1.92867760 1.92877125 1.92879680
1.92886930 1.95691482 1.95734059 1.95738457
1.95771409 1.95795937 1.95805757 1.95811870
1.95817327 1.95825909 1.95844958 1.95857849
1.95863875 1.95881001 1.95892640 1.95898885
1.95905415 1.95916271 1.95965433 3.14900325
3.34048985 3.35866687 3.35868353 3.35868991
3.35917230 3.35917982 3.36834391 3.37335303
3.37339545 3.37344677 3.37442351 3.37446746
3.37454488 3.37462861 3.37565355 3.37572391
3.37576693 3.37580039 3.37585030 3.37587561
3.37594156 3.37594997 3.37597632 3.37600391
3.37602296 3.37604203 3.38093579 3.38266426
3.38271959 3.38281579 3.38729591 3.38736855
3.38742375 3.38745733 3.39143721 3.39148813
3.39151068 3.39162459 3.39216136 3.39228815
3.39241951 3.39247076 3.39249619 3.39255441
3.39257147 3.39261383 3.39269909 3.39271912
3.39274218 3.39277512 3.39281018 3.39282381
3.39284065 3.39286518 3.39372054 3.39403232
3.39405726 3.39408586 3.39449490 3.39456660
3.39465769 3.39468488 3.39471671 3.39479486
3.39495449 3.39498346 3.39500973 3.39515737
3.39516967 3.39521315 3.39533700 3.39534836
3.39537649 3.39538612 3.39540102 3.39544510
3.39545275 3.39549584 3.39560570 3.39562097
3.39562802 3.39564251 3.39565715 3.39573248
3.39575988 3.39576976 3.39579338 3.39583132
3.39585222 3.39586492 3.39588823 3.39589678
3.39590902 3.39592292 3.39595197 3.39597906
3.39598987 3.39600979 3.39603281 3.39603677
3.39607570 3.39607825 3.39613427 3.39616347
3.39617199 3.39619642 3.39621996 3.39625526
3.39881573 3.39889735 3.39897196 3.39898535
3.39963765 3.39966684 3.39968846 3.39973171
3.39977569 3.39978617 3.39981558 3.39984363
3.40113846 3.40159027 3.40166838 3.40179297
3.40464458 3.40684776 3.40689892 3.40696014
3.40701494 3.40715077 3.40722168 3.40724479
3.40758783 3.40760686 3.40772574 3.40780305
3.40783671 3.40784163 3.40790317 3.40796939
3.40809461 3.40822740 3.40826505 3.40832185
3.40836409 3.40838371 3.40842966 3.40843675
3.40844582 3.40845593 3.40848124 3.40853995
3.40856409 3.40857889 3.40865736 3.40964592
3.40967145 3.40969229 3.40974285 3.40975435
3.40988604 3.40991161 3.40994734 3.41004640
3.41010012 3.41013291 3.41014802 3.41046485
3.41051566 3.41057121 3.41058282 3.41059951
3.41064983 3.41078726 3.41080664 3.41081441
3.41083791 3.41084267 3.41086185 3.41090091
3.41090596 3.41092492 3.41098349 3.41100682
3.41103039 3.41104325 3.41108388 3.41110088
3.41111587 3.41114775 3.41115418 3.41121040
3.41122624 3.41124663 3.41126265 3.41127090
3.41128777 3.41129547 3.41131071 3.41132501
3.41133957 3.41135375 3.41136936 3.41137778
3.41138930 3.41140235 3.41142022 3.41143742
3.41144409 3.41145393 3.41152810 3.41163179
3.41168811 3.41172496 3.41179065 3.41181181
3.41182811 3.41185194 3.41187078 3.41188251
3.41189076 3.41190335 3.41194887 3.41202374
3.41207314 3.41207514 3.41207940 3.41212421
3.41239486 3.41242195 3.41244521 3.41245902
3.41246994 3.41248723 3.41249397 3.41250760
3.41251418 3.41253545 3.41257492 3.41259439
3.41265027 3.41267493 3.41267806 3.41269197
3.41271217 3.41274164 3.41306355 3.41331608
3.41335039 3.41337667 3.41338473 3.41345477
3.41347915 3.41350311 3.41352940 3.41355854
3.41423445 3.41436052 3.41442138 3.41443545
3.41447356 3.41450869 3.41455104 3.41471164
3.41481018 3.41499953 3.41500989 3.41506104
3.41508457 3.41509962 3.41512618 3.41514762
3.41526396 3.41526770 3.41529435 3.41533068
3.41534587 3.41536813 3.41538567 3.41542980
3.41568590 3.41573545 3.41574874 3.41578548
3.41580868 3.41586403 3.41589240 3.41592308
3.41609637 3.41614741 3.41618550 3.41620384
3.41623283 3.41626350 3.41632028 3.41633399
3.41634309 3.41637136 3.41640839 3.41645271
3.41651162 3.41653591 3.41655687 3.41658442
3.41660273 3.41661221 3.41662134 3.41664576
3.41667172 3.41669493 3.41671500 3.41673112
3.41675823 3.41677735 3.41680953 3.41681385
3.41684786 3.41688162 3.41713052 3.41722738
3.41724631 3.41728785 3.41733626 3.41739227
3.41745382 3.41757728 3.41760675 3.41796882
3.41797550 3.41799814 3.41833629 3.41835618
3.41838154 3.41844900 3.41849374 3.41851101
3.41854265 3.41855826 3.41857232 3.41858362
3.41859137 3.41861027 3.41861995 3.41862139
3.41863224 3.41863943 3.41868777 3.41873289
3.41874462 3.41878475 3.41879511 3.41881056
3.41882151 3.41882455 3.41885531 3.41887119
3.41889074 3.41895095 3.41896501 3.41904788
3.41905901 3.41908387 3.41912327 3.41919078
3.41920485 3.41922481 3.41923065 3.41923786
3.41926525 3.41934346 3.41939054 3.41940273
3.41941779 3.41942141 3.41943897 3.41945791
3.41946361 3.41947288 3.41951321 3.41951894
3.41954928 3.41956114 3.41957842 3.41963199
3.41970359 3.41972090 3.41975414 3.41982253
3.41983056 3.41984809 3.41986711 3.41987476
3.41991101 3.41992658 3.41992877 3.41994814
3.41995236 3.41999434 3.42002579 3.42003654
3.42006332 3.42010376 3.42018320 3.42023792
3.42025197 3.42025603 3.42029036 3.42032258
3.42033620 3.42037312 3.42039974 3.42040614
3.42042683 3.42044416 3.42046126 3.42046640
3.42048840 3.42052715 3.42053984 3.42057384
3.42059886 3.42064558 3.42069102 3.42072359
3.42074567 3.42077572 3.42113417 3.42120684
3.42123864 3.42127119 3.42127762 3.42129853
3.42133474 3.42139760 3.42146138 3.42148408
3.42151384 3.42152368 3.42162053 3.42164627
3.42165530 3.42169115 3.42170432 3.42176211
3.42176961 3.42181126 3.42185607 3.42186793
3.42187367 3.42189282 3.42191074 3.42194294
3.42195849 3.42197999 3.42199113 3.42202536
3.42217694 3.42218748 3.42222626 3.42223385
3.42224419 3.42226151 3.42226827 3.42227725
3.42228529 3.42229084 3.42230299 3.42230639
3.42231129 3.42232002 3.42233207 3.42234215
3.42234372 3.42234906 3.42236107 3.42237260
3.42237487 3.42237739 3.42238944 3.42240572
3.42240920 3.42241585 3.42242556 3.42243990
3.42245983 3.42246317 3.42246969 3.42247800
3.42248872 3.42251513 3.42252676 3.42253855
3.42269084 3.42270316 3.42272536 3.42275001
3.42276932 3.42278383 3.42280004 3.42281036
3.42282860 3.42285214 3.42286842 3.42288650
3.42334377 3.42338028 3.42340421 3.42344238
3.42347451 3.42349906 3.47559262
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21528687 0.21624304 0.21627554 0.21632314
0.21647010 0.21655393 0.21986795 0.22019502
0.22025982 0.22033975 0.22039533 0.22048287
0.23352522 0.23508357 0.23513679 0.23515042
0.23554089 0.23556989 0.23677881 0.23780176
0.23783638 0.23787580 0.23807593 0.23814896
0.23830191 0.23837741 0.23840038 0.23843884
0.23845789 0.23856177 0.24445488 0.24840709
0.24847182 0.24850157 0.24957349 0.24959452
0.24963925 0.24968934 0.24974852 0.24993733
0.25010284 0.25012417 0.25019509 0.25021155
0.25023208 0.25024959 0.25027288 0.25027847
0.25029283 0.25030102 0.25035450 0.25037750
0.25040250 0.25041996 0.25044272 0.25048711
0.25049382 0.25058771 0.25273802 0.25288677
0.25289721 0.25292272 0.25292699 0.25298250
0.26015745 0.26277051 0.26287309 0.26296360
0.26484677 0.26496650 0.26554878 0.26559059
0.26562971 0.26594968 0.26598453 0.26601705
0.26610095 0.26612751 0.26614882 0.26615591
0.26620154 0.26620852 0.26641495 0.26647444
0.26649730 0.26653496 0.26654901 0.26655420
0.26658363 0.26696014 0.26700021 0.26700964
0.26738404 0.26750846 0.26754115 0.26759032
0.26762934 0.26769032 0.26770131 0.26775945
0.26779293 0.26781613 0.26782788 0.26784180
0.26786709 0.26788064 0.26789124 0.26790974
0.26793241 0.26794746 0.26802145 0.26808281
0.26812022 0.26813421 0.26815090 0.26816738
0.26818810 0.26821169 0.26822203 0.26824670
0.26825887 0.26827000 0.26828690 0.26831358
0.26834100 0.26838315 0.27344560 0.27529423
0.27531887 0.27540932 0.27664077 0.27666681
0.27667277 0.27670165 0.27672472 0.27675336
0.27696274 0.27699653 0.27700102 0.27702609
0.27702848 0.27707829 0.27709447 0.27711606
0.27715167 0.27715829 0.27718476 0.27719292
0.27726512 0.27729427 0.27885299 0.27928637
0.27933611 0.27940268 0.28006945 0.28010591
0.28013998 0.28021163 0.28023457 0.28025319
0.28025695 0.28027279 0.28029016 0.28035390
0.28038398 0.28043982 0.28049846 0.28050808
0.28053773 0.28055943 0.28057901 0.28057960
0.28061453 0.28064903 0.28289872 0.28292149
0.28298303 0.28351701 0.28374144 0.28380193
0.28407797 0.28410426 0.28413578 0.28417780
0.28419414 0.28422165 0.28424493 0.28425409
0.28426639 0.28429094 0.28431078 0.28431852
0.28433453 0.28434353 0.28436862 0.28437333
0.28438509 0.28438945 0.28441073 0.28444428
0.28447919 0.28450235 0.28451201 0.28453434
0.28459944 0.28463927 0.28466822 0.28468605
0.28471253 0.28474147 0.28775869 0.28786807
0.28796879 0.29350776 0.29421945 0.29423906
0.29430765 0.29476388 0.29484667 0.29522313
0.29525343 0.29529424 0.29537417 0.29538601
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1.35458720 1.35459589 1.35464618 1.35488795
1.35490908 1.35493500 1.35493988 1.35498732
1.35499313 1.35510105 1.35511763 1.35513816
1.35998858 1.36003081 1.36013708 1.36051849
1.36058285 1.36061664 1.36072739 1.36079649
1.36098524 1.36102044 1.36106040 1.36114604
1.36122614 1.36126990 1.36127778 1.36132152
1.36136224 1.36138903 1.36145199 1.36146485
1.36149668 1.36152957 1.36165396 1.36170405
1.37285814 1.37293158 1.37294208 1.37335676
1.37341095 1.37342212 1.37344179 1.37347582
1.37350088 1.37354442 1.37356091 1.37359716
1.39931447 1.39938370 1.39942714 1.39961139
1.39969303 1.39986805 1.39991277 1.39993363
1.39997089 1.40009283 1.40014566 1.40020015
1.40023407 1.40024124 1.40033510 1.40038336
1.40045304 1.40055451 1.40061473 1.40072103
1.40073912 1.40076404 1.40088742 1.40089910
1.40891483 1.40897249 1.40902054 1.40961990
1.40962851 1.40969885 1.40971941 1.40975419
1.40978460 1.40979049 1.40985587 1.40990079
1.40992932 1.40995513 1.40998681 1.41001372
1.41008025 1.41011425 1.41014449 1.41020045
1.41028841 1.41031198 1.41040220 1.41046083
1.43093576 1.43130520 1.43141057 1.43146715
1.43158511 1.43167707 1.43177930 1.43203223
1.45300318 1.45301070 1.45302130 1.45387709
1.45389479 1.45390093 1.45401614 1.45402260
1.45409432 1.45412063 1.45413265 1.45418279
1.46129475 1.46138220 1.46142726 1.46144097
1.46145095 1.46190970 1.46191377 1.46193235
1.46194591 1.46199841 1.46206291 1.46208688
1.47716698 1.47719957 1.47735296 1.47736119
1.47744267 1.47799533 1.47805484 1.47811344
1.47829838 1.47834749 1.47838435 1.47840471
1.47844028 1.47849390 1.47857182 1.47859347
1.47861999 1.47868175 1.47872678 1.47875161
1.47876591 1.47881963 1.47894114 1.47900026
1.48509534 1.48521649 1.48527547 1.48631306
1.48639694 1.48651364 1.48655497 1.48665137
1.48672077 1.48689554 1.48696577 1.48709126
1.48852007 1.48898379 1.48904956 1.48933766
1.48939873 1.48947139 1.49387882 1.49413459
1.49417194 1.49433396 1.49444377 1.49448292
1.49519946 1.49525235 1.49528065 1.49531006
1.49535094 1.49542307 1.49548039 1.49551846
1.49555676 1.49560860 1.49568703 1.49571938
1.49577828 1.49587451 1.49593119 1.49596733
1.49600052 1.49607362 1.49624588 1.49627715
1.49635612 1.49641731 1.49662107 1.49664633
1.49671483 1.49674604 1.50596233 1.50600681
1.50605376 1.50613216 1.50621950 1.50629470
1.50645501 1.50650034 1.50658015 1.50668587
1.50671145 1.50674533 1.50678664 1.50679496
1.50685277 1.50689492 1.50692850 1.50695579
1.50698431 1.50702686 1.50705861 1.50719359
1.50727408 1.50732544 1.51163630 1.51168852
1.51174806 1.51255006 1.51258217 1.51263106
1.51266283 1.51267703 1.51272508 1.51275614
1.51286457 1.51287351 1.51289727 1.51297546
1.51301024 1.51304602 1.52269724 1.52317275
1.52322156 1.52329863 1.52346289 1.52362943
1.52364141 1.52378877 1.52392569 1.52409363
1.52415551 1.52423366 1.58055588 1.58065524
1.58091532 1.58112409 1.58121376 1.58141495
1.58152964 1.58190947 1.58200338 1.58232940
1.58243124 1.58274013 1.58366425 1.58368198
1.58391063 1.58403117 1.58420972 1.58437153
1.58440839 1.58445320 1.58456540 1.58462536
1.58467744 1.58473529 1.58482375 1.58488270
1.58493850 1.58501256 1.58508919 1.58512958
1.58519460 1.58535810 1.58543517 1.58556621
1.58558624 1.58577280 1.58981417 1.58990154
1.58996487 1.59285205 1.59305481 1.59315893
1.59344140 1.59357161 1.59386304 1.59392309
1.59412295 1.59422259 1.59426824 1.59436775
1.59441961 1.59447382 1.59452701 1.59460163
1.59465882 1.59473947 1.59481888 1.59487040
1.59493513 1.59502653 1.59516489 1.59519598
1.59530449 1.59729102 1.59743176 1.59756287
1.59768887 1.59779856 1.59794691 1.59796776
1.59812687 1.59837935 1.59850171 1.59861365
1.59872963 1.59889395 1.59895140 1.59901144
1.59904563 1.59912766 1.59916529 1.59933524
1.59940608 1.59943559 1.59986033 1.59995322
1.59997907 1.60001249 1.60011306 1.60028214
1.60034870 1.60040297 1.60053536 1.60056457
1.60063287 1.60067660 1.60081284 1.60086614
1.60094927 1.60386982 1.60393301 1.60396462
1.60428063 1.60437633 1.60452750 1.60456387
1.60463689 1.60466891 1.60467424 1.60470510
1.60475048 1.60479295 1.60492056 1.60496313
1.60499846 1.60503299 1.60505624 1.60507499
1.60510196 1.60517540 1.60525892 1.60528765
1.60536775 1.60545540 1.60553494 1.60562802
1.60569044 1.60583014 1.60590348 1.60608058
1.60622969 1.60629606 1.60642803 1.60654202
1.60667274 1.61375989 1.61443987 1.61445649
1.61467790 1.61470757 1.61479198 1.61487328
1.61493147 1.61508171 1.61517093 1.61523137
1.61527128 1.61533741 1.61536924 1.61548433
1.61556397 1.61566896 1.61577219 1.61582163
1.61594483 1.61610139 1.61643721 1.61653180
1.61659342 1.62633244 1.62636792 1.62656052
1.62667935 1.62682711 1.62693527 1.62703019
1.62710630 1.64561882 1.64569598 1.64574999
1.64587967 1.64600091 1.64607394 1.64612602
1.64629891 1.64633836 1.64638326 1.64641197
1.64643700 1.64657212 1.64658763 1.64668086
1.64672921 1.64677218 1.64682364 1.64684579
1.64690125 1.64698192 1.64706588 1.64714580
1.64723749 1.65463882 1.65490075 1.65519167
1.65527457 1.65561635 1.65589509 1.65595028
1.65603459 1.65607534 1.65627639 1.65656544
1.65667797 1.66375080 1.66383628 1.66396555
1.66402576 1.66414126 1.66418382 1.66424859
1.66427474 1.66431332 1.66436445 1.66444288
1.66451131 1.66473296 1.66489215 1.66509166
1.66516348 1.66546118 1.66557363 1.66565380
1.66572217 1.66599046 1.66602112 1.66616560
1.66642290 1.68706172 1.68716087 1.68717723
1.68723371 1.68757486 1.68759133 1.70389223
1.70403380 1.70463984 1.70497536 1.70500481
1.70502379 1.70516491 1.70526540 1.70536971
1.70560660 1.70563002 1.70568915 1.70578680
1.70583264 1.70588243 1.70594712 1.70600742
1.70603326 1.70609903 1.70612126 1.70617601
1.70624042 1.70626665 1.70639208 1.70795776
1.70809245 1.70818688 1.70822294 1.70830486
1.70833330 1.70836037 1.70838603 1.70843223
1.70854934 1.70862013 1.70863683 1.70870243
1.70876404 1.70885622 1.70888727 1.70892093
1.70895773 1.70906071 1.70909650 1.70923781
1.70930214 1.70937871 1.70950749 1.70996903
1.71033878 1.71095669 1.71775542 1.71795282
1.71798243 1.71847851 1.71857455 1.71865481
1.71872539 1.71879557 1.71907902 1.71911632
1.71916711 1.71925204 1.71928767 1.71934348
1.71937341 1.71942177 1.71942832 1.71951982
1.71957116 1.71958491 1.71964407 1.72001281
1.72010494 1.72022061 1.73272258 1.73273636
1.73284694 1.73300130 1.73305050 1.73308325
1.73318999 1.73323721 1.73330381 1.73335275
1.73343636 1.73348467 1.73352976 1.73367398
1.73377853 1.73382756 1.74682340 1.74853817
1.74878267 1.74896702 1.74913511 1.74950156
1.74960360 1.74971170 1.74986973 1.75005970
1.75026481 1.75049138 1.75057865 1.75064466
1.75071716 1.75082003 1.75089379 1.75098409
1.75108635 1.75116573 1.75119830 1.75127461
1.75130025 1.75133527 1.75145769 1.75154187
1.75162488 1.75164067 1.75168871 1.75175416
1.75184489 1.75188858 1.75190127 1.75203046
1.75211932 1.75215489 1.75228093 1.75233405
1.75238394 1.75260107 1.75272370 1.75274438
1.75286461 1.75303149 1.75312617 1.75341631
1.75419859 1.75435661 1.76514501 1.76530630
1.76546124 1.76566484 1.76577924 1.76579504
1.76594841 1.76608264 1.76614775 1.76630350
1.76646253 1.76651212 1.76660934 1.76667548
1.76684762 1.76693062 1.76709481 1.76723357
1.76727511 1.76752307 1.76779293 1.76813505
1.76828188 1.76845546 1.77470677 1.77487697
1.77491891 1.77511416 1.77516747 1.77524449
1.77535784 1.77549348 1.77554430 1.77562865
1.77564939 1.77568213 1.77581821 1.77587408
1.77595132 1.77599324 1.77609586 1.77619297
1.77632889 1.77638429 1.77645734 1.77702684
1.77710257 1.77729520 1.78681947 1.78698597
1.78707169 1.78715904 1.78727086 1.78737518
1.78744571 1.78747253 1.78751752 1.78754932
1.78758863 1.78769601 1.78771324 1.78780609
1.78790639 1.78796597 1.78803185 1.78808169
1.78812947 1.78818660 1.78825050 1.78839874
1.78844076 1.78854809 1.79197315 1.79285424
1.79289765 1.79301267 1.79312562 1.79329053
1.79336208 1.79340443 1.79346806 1.79349417
1.79373368 1.79377895 1.80535511 1.80552235
1.80562760 1.80581526 1.80590054 1.80592302
1.80599694 1.80603696 1.80612873 1.80616345
1.80620997 1.80626714 1.80628245 1.80635336
1.80642354 1.80644162 1.80647500 1.80654707
1.80658771 1.80671645 1.80677966 1.80690372
1.80697261 1.80717052 1.80932966 1.80935661
1.80960228 1.80971484 1.80973286 1.80980378
1.80988749 1.80997319 1.81009602 1.81018369
1.81024930 1.81051181 1.82505048 1.82537035
1.82553285 1.82575851 1.82583005 1.82596050
1.82616323 1.82621666 1.82630917 1.82634631
1.82653095 1.82662990 1.92809719 1.92816810
1.92827005 1.92830055 1.92833143 1.92836006
1.92874823 1.92876958 1.92878374 1.92887534
1.92889831 1.92897119 1.95700808 1.95745125
1.95748977 1.95780068 1.95807526 1.95816429
1.95824521 1.95827344 1.95838515 1.95855906
1.95869497 1.95875570 1.95891763 1.95903147
1.95913326 1.95917129 1.95931244 1.95983486
3.14909981 3.34057827 3.35868717 3.35870460
3.35871086 3.35919132 3.35919928 3.36837520
3.37337530 3.37342058 3.37347177 3.37444278
3.37448897 3.37456657 3.37465276 3.37566808
3.37573874 3.37578096 3.37581537 3.37586743
3.37589329 3.37595909 3.37596793 3.37599561
3.37602267 3.37604215 3.37606164 3.38096650
3.38268616 3.38274297 3.38284034 3.38732056
3.38740204 3.38745709 3.38748727 3.39145340
3.39150633 3.39152947 3.39165052 3.39217568
3.39231295 3.39243868 3.39248989 3.39251843
3.39257728 3.39259566 3.39264055 3.39271307
3.39273656 3.39275576 3.39279433 3.39282730
3.39284614 3.39286045 3.39288838 3.39374545
3.39405126 3.39407303 3.39410343 3.39451071
3.39458802 3.39467143 3.39470192 3.39473223
3.39481329 3.39496901 3.39499829 3.39502583
3.39517474 3.39518591 3.39523260 3.39535656
3.39536938 3.39539751 3.39540299 3.39541771
3.39546417 3.39546808 3.39551307 3.39562589
3.39564123 3.39564759 3.39565775 3.39566867
3.39574900 3.39577527 3.39578565 3.39580867
3.39584620 3.39587000 3.39588154 3.39590466
3.39591503 3.39592790 3.39594226 3.39596991
3.39599869 3.39600920 3.39602796 3.39605189
3.39605596 3.39609745 3.39609903 3.39615202
3.39618337 3.39619357 3.39621418 3.39624327
3.39627838 3.39883864 3.39891723 3.39899216
3.39900807 3.39965411 3.39968409 3.39970582
3.39974877 3.39979278 3.39980399 3.39983455
3.39986275 3.40116251 3.40161195 3.40169289
3.40182175 3.40466222 3.40686577 3.40691840
3.40697882 3.40703593 3.40716793 3.40723970
3.40726173 3.40760482 3.40762403 3.40774001
3.40782359 3.40785336 3.40786621 3.40792760
3.40798546 3.40811893 3.40823997 3.40828089
3.40834127 3.40838697 3.40840468 3.40844550
3.40845636 3.40846281 3.40847874 3.40850666
3.40856105 3.40858644 3.40859835 3.40867537
3.40966405 3.40968687 3.40970823 3.40976140
3.40977628 3.40990868 3.40992862 3.40996405
3.41006542 3.41011265 3.41014690 3.41016281
3.41047747 3.41053338 3.41058780 3.41060307
3.41062402 3.41067119 3.41080411 3.41082149
3.41083193 3.41085589 3.41085948 3.41088366
3.41092268 3.41092702 3.41094564 3.41100145
3.41102564 3.41104980 3.41106492 3.41111184
3.41112016 3.41113433 3.41116758 3.41117807
3.41122281 3.41124304 3.41126242 3.41127701
3.41128362 3.41130469 3.41131052 3.41133036
3.41134238 3.41135810 3.41137077 3.41138684
3.41140205 3.41140459 3.41142130 3.41144381
3.41145505 3.41146207 3.41147436 3.41154542
3.41164811 3.41170582 3.41174429 3.41180764
3.41182922 3.41184652 3.41187153 3.41188883
3.41190260 3.41190991 3.41192267 3.41197113
3.41203823 3.41208770 3.41209742 3.41209808
3.41214090 3.41241104 3.41243976 3.41246073
3.41247502 3.41249176 3.41250236 3.41250961
3.41252198 3.41253170 3.41255407 3.41258946
3.41260958 3.41266464 3.41269232 3.41269462
3.41271030 3.41273267 3.41275807 3.41308457
3.41333641 3.41336838 3.41339484 3.41340468
3.41347901 3.41349444 3.41352344 3.41354400
3.41356833 3.41425551 3.41437811 3.41444129
3.41445145 3.41448914 3.41452549 3.41457074
3.41472022 3.41483523 3.41501610 3.41502819
3.41508432 3.41510569 3.41511802 3.41514847
3.41517381 3.41527661 3.41528952 3.41531450
3.41535628 3.41536564 3.41539642 3.41541136
3.41544601 3.41569789 3.41575371 3.41577104
3.41581034 3.41583109 3.41587634 3.41591054
3.41594144 3.41611747 3.41616285 3.41620204
3.41622524 3.41624743 3.41627927 3.41633590
3.41635174 3.41636308 3.41639203 3.41643304
3.41647255 3.41653450 3.41655404 3.41657666
3.41660394 3.41661660 3.41662640 3.41663958
3.41666592 3.41668746 3.41671061 3.41672915
3.41674694 3.41677442 3.41679098 3.41682733
3.41683305 3.41686064 3.41690329 3.41714862
3.41724426 3.41726540 3.41730717 3.41734789
3.41740811 3.41747176 3.41760502 3.41763002
3.41798830 3.41799985 3.41801872 3.41835237
3.41837101 3.41839823 3.41846252 3.41850860
3.41853150 3.41855912 3.41857699 3.41859080
3.41860389 3.41860904 3.41863043 3.41863790
3.41864229 3.41864802 3.41865978 3.41870764
3.41875442 3.41876528 3.41880232 3.41881436
3.41883104 3.41884047 3.41884480 3.41887443
3.41888815 3.41890448 3.41897297 3.41897996
3.41906707 3.41906929 3.41910538 3.41914401
3.41920743 3.41922135 3.41924143 3.41924728
3.41925805 3.41928079 3.41936585 3.41940837
3.41941881 3.41943248 3.41944264 3.41945506
3.41947654 3.41948425 3.41949597 3.41952783
3.41953631 3.41956894 3.41958114 3.41960034
3.41964341 3.41972186 3.41974058 3.41977527
3.41983391 3.41984822 3.41986334 3.41988176
3.41988872 3.41992611 3.41994217 3.41994527
3.41996375 3.41996829 3.42001121 3.42004188
3.42005424 3.42008225 3.42011760 3.42019997
3.42025520 3.42026831 3.42027234 3.42030853
3.42033935 3.42035354 3.42038699 3.42041657
3.42042299 3.42044302 3.42046112 3.42047794
3.42048463 3.42050703 3.42054091 3.42055729
3.42059190 3.42062094 3.42066070 3.42071031
3.42074147 3.42076214 3.42079621 3.42115777
3.42122387 3.42125085 3.42128708 3.42129644
3.42132409 3.42135379 3.42141710 3.42147749
3.42149924 3.42153485 3.42153800 3.42163198
3.42166442 3.42167415 3.42170873 3.42172325
3.42177959 3.42178703 3.42183133 3.42187245
3.42188363 3.42189125 3.42191109 3.42192249
3.42196420 3.42197678 3.42199651 3.42201078
3.42204060 3.42219003 3.42220045 3.42223966
3.42224770 3.42225982 3.42227560 3.42228675
3.42229241 3.42229837 3.42230841 3.42231898
3.42232103 3.42232530 3.42233552 3.42234597
3.42235599 3.42235934 3.42236522 3.42237851
3.42238847 3.42239166 3.42239505 3.42240320
3.42242468 3.42242701 3.42243313 3.42244094
3.42245814 3.42247871 3.42247984 3.42248811
3.42249486 3.42250710 3.42253689 3.42254898
3.42256467 3.42270059 3.42271416 3.42274436
3.42276508 3.42278187 3.42280251 3.42281688
3.42282619 3.42284029 3.42287220 3.42289371
3.42290994 3.42335047 3.42339433 3.42341982
3.42345663 3.42348911 3.42353465 3.47587569
HOMO - LUMO gap [eV] : 0.010267
HOMO - LUMO gap [eV] : 0.632446
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.062889782861248
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002831 -2018.0574397491 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00002240 -2018.0588969312 -1.46E-03
3 OT DIIS 0.15E+00 2.5 0.00001256 -2018.0612419183 -2.34E-03
4 OT DIIS 0.15E+00 2.5 0.00000793 -2018.0622261424 -9.84E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339611
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78281430270044
Hartree energy: 2749.49844602943995
Exchange-correlation energy: -617.10849571100823
Total energy: -2018.06222614238823
outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -2018.0622261424
outer SCF loop converged in 1 iterations or 4 steps
Integrated absolute spin density : 1.2136489640
Ideal and single determinant S**2 : 0.750000 0.769682
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.481745 2.481992 0.036263 -0.000247
2 Si 2 2.002643 1.999030 -0.001673 0.003613
3 Si 2 2.002337 1.999322 -0.001659 0.003016
4 Si 2 2.002935 1.999131 -0.002066 0.003804
5 Si 2 2.002940 2.000767 -0.003707 0.002173
6 Si 2 2.003538 1.999908 -0.003446 0.003630
7 Si 2 2.002587 2.000903 -0.003489 0.001684
8 Si 2 2.000820 1.998928 0.000252 0.001893
9 Si 2 2.001930 1.998656 -0.000586 0.003274
10 Si 2 2.001043 1.998989 -0.000033 0.002054
11 Si 2 2.000778 1.999145 0.000077 0.001632
12 Si 2 2.001309 1.998968 -0.000277 0.002342
13 Si 2 2.001488 1.998702 -0.000190 0.002787
14 Si 2 2.002031 1.998390 -0.000421 0.003640
15 Si 2 2.002082 1.998822 -0.000904 0.003260
16 Si 2 2.000831 1.999064 0.000105 0.001767
17 Si 2 2.000723 1.999527 -0.000250 0.001195
18 Si 2 2.001302 1.998972 -0.000274 0.002330
19 Si 2 2.000884 1.999135 -0.000019 0.001749
20 Si 2 2.001514 1.998777 -0.000291 0.002737
21 Si 2 2.000327 1.999383 0.000290 0.000943
22 Si 2 2.000761 1.999325 -0.000086 0.001436
23 Si 2 2.001084 1.999122 -0.000206 0.001963
24 Si 2 2.000622 1.999799 -0.000421 0.000823
25 Si 2 2.000371 2.000081 -0.000452 0.000290
26 Si 2 1.994872 1.983878 0.021249 0.010994
27 Si 2 2.000191 1.998909 0.000900 0.001281
28 Si 2 2.001725 1.998203 0.000072 0.003522
29 Si 2 2.002421 2.000946 -0.003367 0.001475
30 Si 2 2.002652 2.000726 -0.003378 0.001926
31 Si 2 2.000217 1.999547 0.000236 0.000670
32 Si 2 2.000670 1.999006 0.000324 0.001664
33 Si 2 2.000299 1.999824 -0.000123 0.000474
34 Si 2 2.001383 1.998863 -0.000245 0.002520
35 Si 2 2.000985 1.999125 -0.000110 0.001860
36 Si 2 2.001446 1.998829 -0.000274 0.002617
37 Si 2 2.000851 1.999475 -0.000326 0.001376
38 Si 2 2.001714 1.998545 -0.000259 0.003170
39 Si 2 2.000487 1.999745 -0.000233 0.000742
40 Si 2 2.000687 1.999339 -0.000026 0.001348
41 Si 2 2.001581 1.998084 0.000335 0.003497
42 Si 2 2.001248 1.998897 -0.000145 0.002351
43 Si 2 2.000612 1.999536 -0.000147 0.001076
44 Si 2 2.001222 1.998684 0.000093 0.002538
45 Si 2 2.001420 1.998406 0.000174 0.003014
46 Si 2 2.001863 1.998249 -0.000112 0.003614
47 Si 2 2.001802 1.998607 -0.000409 0.003195
48 Si 2 2.000729 1.999305 -0.000033 0.001424
49 Si 2 2.000628 1.999591 -0.000219 0.001037
50 Si 2 2.001069 1.998654 0.000277 0.002416
51 Si 2 2.000792 1.999336 -0.000128 0.001457
52 Si 2 2.001863 1.998379 -0.000241 0.003484
53 Si 2 2.000426 1.998940 0.000634 0.001486
54 Si 2 2.000591 1.999403 0.000006 0.001188
55 Si 2 2.000977 1.999294 -0.000272 0.001683
56 Si 2 2.000590 1.999779 -0.000369 0.000811
57 Si 2 2.000117 1.999340 0.000543 0.000777
58 Si 2 2.001156 1.999229 -0.000385 0.001927
59 Si 2 2.000181 1.999675 0.000144 0.000506
60 Si 2 2.000972 1.999156 -0.000129 0.001816
61 Si 2 2.000341 1.999804 -0.000145 0.000537
62 Si 2 2.000262 1.999170 0.000568 0.001092
63 Si 2 2.000408 1.999785 -0.000193 0.000623
64 Si 2 2.000338 1.999817 -0.000156 0.000521
65 Si 2 2.000205 1.999477 0.000318 0.000728
66 Si 2 2.001207 1.998908 -0.000115 0.002300
67 Si 2 2.000821 1.999233 -0.000054 0.001588
68 Si 2 2.001917 1.998764 -0.000682 0.003153
69 Si 2 2.000945 1.999344 -0.000289 0.001601
70 Si 2 2.001086 1.998845 0.000069 0.002241
71 Si 2 2.000617 1.999588 -0.000205 0.001029
72 Si 2 2.000905 1.999233 -0.000138 0.001672
73 Si 2 2.001403 1.998727 -0.000131 0.002676
74 Si 2 2.001706 1.998507 -0.000213 0.003199
75 Si 2 2.000653 1.999543 -0.000197 0.001110
76 Si 2 2.001424 1.998331 0.000245 0.003094
77 Si 2 2.001453 1.998434 0.000114 0.003019
78 Si 2 2.001891 1.998428 -0.000319 0.003463
79 Si 2 2.001635 1.998761 -0.000396 0.002875
80 Si 2 2.000973 1.999113 -0.000086 0.001860
81 Si 2 2.000866 1.999255 -0.000121 0.001611
82 Si 2 2.001439 1.998772 -0.000211 0.002668
83 Si 2 2.000957 1.999181 -0.000137 0.001776
84 Si 2 2.001808 1.998438 -0.000245 0.003370
85 Si 2 2.000342 1.999159 0.000498 0.001183
86 Si 2 2.000732 1.999338 -0.000069 0.001394
87 Si 2 2.001115 1.998925 -0.000041 0.002190
88 Si 2 2.000924 1.999528 -0.000452 0.001396
89 Si 2 2.000194 1.999811 -0.000006 0.000383
90 Si 2 2.001054 1.999114 -0.000169 0.001940
91 Si 2 2.000189 1.999523 0.000287 0.000666
92 Si 2 2.001502 1.998849 -0.000351 0.002653
93 Si 2 2.000434 1.999704 -0.000138 0.000730
94 Si 2 2.000604 1.999379 0.000018 0.001225
95 Si 2 2.000620 1.999338 0.000042 0.001282
96 Si 2 2.000840 1.999570 -0.000410 0.001269
97 Si 2 2.000341 1.999467 0.000192 0.000874
98 Si 2 2.001941 1.997803 0.000256 0.004138
99 Si 2 2.001477 1.998112 0.000411 0.003365
100 Si 2 1.998037 1.982565 0.019398 0.015473
101 Si 2 2.003100 2.000510 -0.003609 0.002590
102 Si 2 2.000864 1.998855 0.000281 0.002008
103 Si 2 2.002577 2.001025 -0.003602 0.001551
104 Si 2 2.001058 1.997890 0.001052 0.003169
105 Si 2 2.001905 1.997574 0.000521 0.004332
106 Si 2 2.001431 1.998687 -0.000117 0.002744
107 Si 2 2.000865 1.999393 -0.000258 0.001472
108 Si 2 2.001531 1.999072 -0.000603 0.002458
109 Si 2 2.001507 1.998797 -0.000304 0.002710
110 Si 2 2.001795 1.998599 -0.000394 0.003196
111 Si 2 2.001389 1.998539 0.000072 0.002850
112 Si 2 2.000859 1.998957 0.000183 0.001902
113 Si 2 2.000730 1.999460 -0.000190 0.001270
114 Si 2 2.001657 1.998487 -0.000144 0.003169
115 Si 2 2.001343 1.998888 -0.000230 0.002455
116 Si 2 2.001644 1.998733 -0.000377 0.002911
117 Si 2 2.000282 1.999589 0.000129 0.000693
118 Si 2 2.000789 1.999253 -0.000042 0.001536
119 Si 2 2.001069 1.998791 0.000140 0.002278
120 Si 2 2.000913 1.999406 -0.000319 0.001507
121 Si 2 2.000264 1.999121 0.000615 0.001143
122 Si 2 2.002791 1.998906 -0.001697 0.003885
123 Si 2 2.000670 1.999088 0.000242 0.001583
124 Si 2 2.002602 1.999293 -0.001895 0.003310
125 Si 2 2.002436 2.001053 -0.003489 0.001383
126 Si 2 2.001162 1.999413 -0.000575 0.001749
127 Si 2 2.000899 1.999527 -0.000426 0.001371
128 Si 2 2.001995 1.999928 -0.001923 0.002067
129 Si 2 2.000619 2.000024 -0.000643 0.000595
130 Si 2 2.000491 1.999304 0.000206 0.001187
131 Si 2 2.000678 1.999439 -0.000117 0.001239
132 Si 2 2.000869 1.999390 -0.000259 0.001478
133 Si 2 2.001283 1.999635 -0.000918 0.001648
134 Si 2 2.001021 1.999140 -0.000162 0.001881
135 Si 2 2.000188 1.999549 0.000263 0.000639
136 Si 2 2.000651 1.999432 -0.000083 0.001220
137 Si 2 2.001956 1.998233 -0.000189 0.003723
138 Si 2 2.000362 1.999379 0.000259 0.000984
139 Si 2 2.000432 1.999370 0.000198 0.001062
140 Si 2 2.000443 1.999523 0.000034 0.000919
141 Si 2 2.001644 1.998941 -0.000585 0.002702
142 Si 2 2.001517 1.998329 0.000153 0.003188
143 Si 2 2.001528 1.998652 -0.000180 0.002876
144 Si 2 2.000610 1.999480 -0.000090 0.001130
145 Si 2 2.000794 1.999552 -0.000346 0.001242
146 Si 2 1.999849 1.999286 0.000866 0.000563
147 Si 2 2.000796 1.999369 -0.000165 0.001428
148 Si 2 2.000721 1.999578 -0.000300 0.001143
149 Si 2 2.000464 1.999776 -0.000240 0.000688
150 Si 2 2.000364 1.999022 0.000614 0.001342
151 Si 2 2.000820 1.999310 -0.000130 0.001510
152 Si 2 2.000480 1.999881 -0.000362 0.000599
153 Si 2 2.000097 1.999664 0.000239 0.000432
154 Si 2 2.000191 1.999636 0.000173 0.000555
155 Si 2 2.000161 1.999831 0.000008 0.000330
156 Si 2 2.000321 2.000020 -0.000341 0.000302
157 Si 2 2.000236 1.999750 0.000013 0.000486
158 Si 2 2.000600 1.999414 -0.000015 0.001186
159 Si 2 2.000230 1.999774 -0.000004 0.000456
160 Si 2 2.000256 1.999918 -0.000174 0.000339
161 Si 2 2.000387 1.999232 0.000381 0.001155
162 Si 2 2.000451 1.999539 0.000010 0.000912
163 Si 2 2.000757 1.999376 -0.000133 0.001381
164 Si 2 2.000831 1.999230 -0.000061 0.001601
165 Si 2 2.001092 1.999170 -0.000262 0.001922
166 Si 2 2.000824 1.999235 -0.000058 0.001589
167 Si 2 1.999985 1.999447 0.000567 0.000538
168 Si 2 2.000625 1.999472 -0.000097 0.001153
169 Si 2 2.001690 1.998839 -0.000528 0.002851
170 Si 2 2.000356 1.999539 0.000106 0.000817
171 Si 2 2.000380 1.999590 0.000030 0.000789
172 Si 2 2.000332 1.999355 0.000313 0.000977
173 Si 2 2.001714 1.998688 -0.000402 0.003026
174 Si 2 2.001437 1.998745 -0.000183 0.002692
175 Si 2 2.001202 1.998932 -0.000134 0.002270
176 Si 2 2.000542 1.999516 -0.000058 0.001026
177 Si 2 2.000728 1.999500 -0.000229 0.001228
178 Si 2 2.000314 1.999667 0.000019 0.000647
179 Si 2 2.000758 1.999394 -0.000152 0.001363
180 Si 2 2.000713 1.999307 -0.000020 0.001406
181 Si 2 2.000625 1.999496 -0.000121 0.001128
182 Si 2 2.000352 1.999508 0.000140 0.000844
183 Si 2 2.000712 1.999497 -0.000209 0.001214
184 Si 2 2.000435 1.999740 -0.000174 0.000695
185 Si 2 2.000107 1.999958 -0.000065 0.000150
186 Si 2 1.999939 1.999424 0.000637 0.000515
187 Si 2 2.000171 1.999818 0.000012 0.000353
188 Si 2 2.000262 1.999951 -0.000213 0.000310
189 Si 2 2.000502 1.999746 -0.000248 0.000756
190 Si 2 2.000277 1.999768 -0.000045 0.000509
191 Si 2 2.000095 1.999973 -0.000069 0.000122
192 Si 2 2.000473 1.999661 -0.000134 0.000812
193 Si 2 2.000430 1.999628 -0.000058 0.000802
194 Si 2 2.000571 1.999441 -0.000012 0.001130
195 Si 2 2.001062 1.999162 -0.000224 0.001900
196 Si 2 2.000986 1.998864 0.000150 0.002122
197 Si 2 2.000903 1.999215 -0.000119 0.001688
198 Si 2 2.000825 1.999410 -0.000234 0.001415
199 Si 2 2.000011 1.999580 0.000409 0.000432
200 Si 2 2.000924 1.999268 -0.000191 0.001656
201 Si 2 2.001633 1.998812 -0.000445 0.002822
202 Si 2 2.000455 1.999451 0.000094 0.001005
203 Si 2 2.000516 1.999551 -0.000067 0.000966
204 Si 2 2.000662 1.999299 0.000038 0.001363
205 Si 2 2.001704 1.998765 -0.000468 0.002939
206 Si 2 2.001497 1.998767 -0.000264 0.002730
207 Si 2 2.001327 1.998981 -0.000308 0.002346
208 Si 2 2.000885 1.999289 -0.000173 0.001596
209 Si 2 2.001041 1.999218 -0.000258 0.001823
210 Si 2 2.000317 1.999587 0.000096 0.000730
211 Si 2 2.000793 1.999354 -0.000147 0.001440
212 Si 2 2.000955 1.999176 -0.000131 0.001780
213 Si 2 2.000613 1.999435 -0.000048 0.001179
214 Si 2 2.000398 1.999450 0.000152 0.000948
215 Si 2 2.000798 1.999322 -0.000120 0.001476
216 Si 2 2.000691 1.999543 -0.000234 0.001148
217 Si 2 2.000481 1.999658 -0.000139 0.000822
218 Si 2 2.000248 1.999643 0.000109 0.000605
219 Si 2 2.000228 1.999723 0.000050 0.000505
220 Si 2 2.000514 1.999727 -0.000241 0.000787
221 Si 2 2.000703 1.999361 -0.000063 0.001342
222 Si 2 2.000345 1.999703 -0.000048 0.000642
223 Si 2 2.000216 1.999717 0.000067 0.000499
224 Si 2 2.000539 1.999632 -0.000171 0.000907
225 Si 2 2.000404 1.999166 0.000430 0.001238
226 Si 2 2.000717 1.999347 -0.000064 0.001369
227 Si 2 2.001102 1.999112 -0.000214 0.001990
228 Si 2 2.001217 1.999487 -0.000704 0.001731
229 Si 2 2.000544 1.999211 0.000245 0.001334
230 Si 2 2.000804 1.999439 -0.000244 0.001365
231 Si 2 2.000172 1.999612 0.000216 0.000560
232 Si 2 2.000769 1.999332 -0.000101 0.001437
233 Si 2 2.001384 1.999083 -0.000467 0.002301
234 Si 2 2.000725 1.999265 0.000010 0.001460
235 Si 2 2.000792 1.999383 -0.000175 0.001410
236 Si 2 2.000477 1.999219 0.000304 0.001258
237 Si 2 2.001480 1.999032 -0.000512 0.002449
238 Si 2 2.001490 1.998717 -0.000207 0.002773
239 Si 2 2.001367 1.998847 -0.000214 0.002521
240 Si 2 2.001000 1.999217 -0.000217 0.001783
241 Si 2 2.000910 1.999469 -0.000379 0.001441
242 Si 2 2.000597 1.999254 0.000149 0.001342
243 Si 2 2.001218 1.999098 -0.000316 0.002120
244 Si 2 2.000975 1.999314 -0.000289 0.001661
245 Si 2 2.000439 1.999729 -0.000168 0.000711
246 Si 2 2.000362 1.999292 0.000346 0.001071
247 Si 2 2.000931 1.999017 0.000052 0.001913
248 Si 2 2.000717 1.999672 -0.000389 0.001045
249 Si 2 2.000480 1.999793 -0.000273 0.000687
250 Si 2 2.000454 1.999356 0.000190 0.001097
251 Si 2 2.000571 1.999502 -0.000073 0.001069
252 Si 2 2.000507 1.999710 -0.000217 0.000797
253 Si 2 2.000714 1.999926 -0.000640 0.000788
254 Si 2 2.000475 1.999522 0.000003 0.000953
255 Si 2 2.000209 1.999621 0.000170 0.000588
256 Si 2 2.000451 1.999911 -0.000362 0.000540
257 Si 2 2.000128 2.000065 -0.000194 0.000063
258 Si 2 2.000498 1.999300 0.000201 0.001198
259 Si 2 2.000939 1.999362 -0.000301 0.001577
260 Si 2 2.000820 1.999293 -0.000113 0.001526
261 Si 2 2.000773 1.999311 -0.000084 0.001463
262 Si 2 2.001409 1.998915 -0.000324 0.002494
263 Si 2 2.000513 1.999355 0.000133 0.001158
264 Si 2 2.000580 1.999747 -0.000327 0.000833
265 Si 2 2.001391 1.999100 -0.000490 0.002291
266 Si 2 2.000751 1.999072 0.000177 0.001679
267 Si 2 2.000149 1.998895 0.000955 0.001254
268 Si 2 2.000514 1.999654 -0.000168 0.000860
269 Si 2 2.001481 1.998992 -0.000473 0.002489
270 Si 2 2.001810 1.998209 -0.000019 0.003602
271 Si 2 2.001658 1.998718 -0.000376 0.002940
272 Si 2 2.000568 1.999694 -0.000262 0.000873
273 Si 2 2.000641 1.999449 -0.000090 0.001192
274 Si 2 2.000510 1.999384 0.000106 0.001126
275 Si 2 2.000741 1.999111 0.000148 0.001630
276 Si 2 2.000963 1.999121 -0.000085 0.001842
277 Si 2 2.000396 1.999835 -0.000231 0.000562
278 Si 2 2.000857 1.998780 0.000363 0.002078
279 Si 2 2.001175 1.999139 -0.000315 0.002036
280 Si 2 2.000431 1.999725 -0.000156 0.000705
281 Si 2 2.000042 2.000046 -0.000087 -0.000004
282 Si 2 2.000233 1.999692 0.000075 0.000541
283 Si 2 2.000229 1.999844 -0.000073 0.000386
284 Si 2 2.000386 1.999424 0.000190 0.000963
285 Si 2 2.000306 1.999828 -0.000134 0.000478
286 Si 2 2.000948 1.999268 -0.000216 0.001680
287 Si 2 2.000598 1.999452 -0.000050 0.001146
288 Si 2 2.000314 1.999738 -0.000052 0.000576
289 Si 2 2.000002 2.000144 -0.000146 -0.000142
290 Si 2 2.000635 1.999214 0.000151 0.001421
291 Si 2 2.000584 1.999235 0.000181 0.001350
292 Si 2 2.001108 1.999119 -0.000226 0.001989
293 Si 2 2.000777 1.999313 -0.000090 0.001464
294 Si 2 2.001104 1.999085 -0.000189 0.002020
295 Si 2 2.000315 1.999237 0.000448 0.001078
296 Si 2 2.000499 1.999693 -0.000192 0.000806
297 Si 2 2.001216 1.999208 -0.000424 0.002008
298 Si 2 2.000648 1.999120 0.000232 0.001528
299 Si 2 2.000401 1.999606 -0.000007 0.000795
300 Si 2 2.000528 1.999484 -0.000013 0.001044
301 Si 2 2.001482 1.998938 -0.000420 0.002545
302 Si 2 2.001793 1.998536 -0.000329 0.003257
303 Si 2 2.001644 1.998644 -0.000288 0.003001
304 Si 2 2.000476 1.999660 -0.000136 0.000815
305 Si 2 2.000467 1.999532 0.000001 0.000936
306 Si 2 2.000532 1.999426 0.000042 0.001105
307 Si 2 2.000673 1.999414 -0.000086 0.001259
308 Si 2 2.000891 1.999164 -0.000055 0.001728
309 Si 2 2.000347 1.999860 -0.000207 0.000486
310 Si 2 2.000747 1.999208 0.000045 0.001539
311 Si 2 2.001052 1.999254 -0.000306 0.001798
312 Si 2 2.000224 1.999659 0.000117 0.000565
313 Si 2 1.999845 2.000166 -0.000011 -0.000321
314 Si 2 2.000428 1.999553 0.000019 0.000876
315 Si 2 2.000186 2.000088 -0.000273 0.000098
316 Si 2 2.000434 1.999526 0.000041 0.000908
317 Si 2 2.000248 1.999893 -0.000141 0.000355
318 Si 2 2.000681 1.999390 -0.000071 0.001292
319 Si 2 2.000522 1.999507 -0.000029 0.001015
320 Si 2 2.000209 1.999527 0.000263 0.000682
321 Si 2 2.000238 1.999859 -0.000097 0.000378
322 Si 2 2.000773 1.999005 0.000222 0.001769
323 Si 2 2.000865 1.999425 -0.000290 0.001440
324 Si 2 2.001166 1.998986 -0.000152 0.002180
325 Si 2 2.000754 1.999091 0.000155 0.001663
326 Si 2 2.001232 1.998993 -0.000225 0.002239
327 Si 2 2.000483 1.999146 0.000371 0.001337
328 Si 2 2.000892 1.999328 -0.000221 0.001564
329 Si 2 2.001339 1.999127 -0.000466 0.002212
330 Si 2 2.000703 1.998952 0.000346 0.001751
331 Si 2 2.000457 1.999550 -0.000007 0.000908
332 Si 2 2.000802 1.999254 -0.000057 0.001548
333 Si 2 2.001518 1.998817 -0.000336 0.002701
334 Si 2 2.001976 1.998334 -0.000309 0.003642
335 Si 2 2.001789 1.998518 -0.000307 0.003272
336 Si 2 2.000802 1.999380 -0.000183 0.001422
337 Si 2 2.000702 1.999470 -0.000172 0.001232
338 Si 2 2.000663 1.999335 0.000002 0.001328
339 Si 2 2.000812 1.999496 -0.000308 0.001317
340 Si 2 2.001226 1.998942 -0.000168 0.002284
341 Si 2 2.000366 1.999810 -0.000177 0.000556
342 Si 2 2.000842 1.999099 0.000059 0.001743
343 Si 2 2.001181 1.999012 -0.000194 0.002169
344 Si 2 2.000678 1.999487 -0.000165 0.001191
345 Si 2 2.000117 1.999970 -0.000087 0.000147
346 Si 2 2.000722 1.999354 -0.000076 0.001369
347 Si 2 2.000235 2.000160 -0.000395 0.000075
348 Si 2 2.000670 1.999334 -0.000004 0.001336
349 Si 2 2.000313 1.999638 0.000048 0.000675
350 Si 2 2.000801 1.999327 -0.000128 0.001474
351 Si 2 2.000635 1.999428 -0.000063 0.001207
352 Si 2 2.000389 1.999135 0.000476 0.001254
353 Si 2 2.000143 2.000117 -0.000261 0.000026
354 Si 2 2.001086 1.998859 0.000055 0.002227
355 Si 2 2.001330 1.998879 -0.000208 0.002451
356 Si 2 2.001016 1.999219 -0.000235 0.001797
357 Si 2 2.000660 1.999013 0.000327 0.001647
358 Si 2 2.001405 1.998904 -0.000310 0.002501
359 Si 2 2.000564 1.999389 0.000047 0.001175
360 Si 2 2.000950 1.999311 -0.000261 0.001639
361 Si 2 2.001329 1.999249 -0.000577 0.002080
362 Si 2 2.001061 1.998792 0.000147 0.002269
363 Si 2 2.000839 1.998989 0.000173 0.001850
364 Si 2 2.000714 1.999473 -0.000187 0.001240
365 Si 2 2.001432 1.998825 -0.000257 0.002607
366 Si 2 2.002008 1.998269 -0.000277 0.003739
367 Si 2 2.001909 1.998360 -0.000269 0.003549
368 Si 2 2.000811 1.999438 -0.000248 0.001373
369 Si 2 2.000670 1.999633 -0.000303 0.001037
370 Si 2 2.000921 1.999104 -0.000025 0.001817
371 Si 2 2.001068 1.999180 -0.000248 0.001888
372 Si 2 2.001322 1.998934 -0.000257 0.002388
373 Si 2 2.000303 1.999808 -0.000112 0.000495
374 Si 2 2.000783 1.999158 0.000059 0.001625
375 Si 2 2.001098 1.999008 -0.000106 0.002090
376 Si 2 2.000519 1.999270 0.000211 0.001250
377 Si 2 2.000046 2.000250 -0.000296 -0.000204
378 Si 2 2.000629 1.999367 0.000004 0.001263
379 Si 2 2.000549 1.999846 -0.000395 0.000702
380 Si 2 2.000476 1.999315 0.000208 0.001161
381 Si 2 2.000221 1.999640 0.000138 0.000581
382 Si 2 2.000777 1.999440 -0.000216 0.001337
383 Si 2 2.000538 1.999508 -0.000046 0.001030
384 Si 2 2.000713 1.999746 -0.000459 0.000968
385 Si 2 2.001466 1.999193 -0.000659 0.002273
386 Si 2 2.000682 1.998294 0.001024 0.002388
387 Si 2 1.996297 1.983376 0.020327 0.012921
388 Si 2 2.001272 1.998218 0.000510 0.003054
389 Si 2 2.001367 1.998808 -0.000175 0.002559
390 Si 2 2.003629 1.999901 -0.003530 0.003728
391 Si 2 2.002650 2.001032 -0.003682 0.001618
392 Si 2 2.002336 1.997654 0.000010 0.004683
393 Si 2 2.002567 1.997643 -0.000209 0.004924
394 Si 2 2.000766 1.999004 0.000231 0.001762
395 Si 2 2.001766 1.998537 -0.000302 0.003229
396 Si 2 2.000770 1.999461 -0.000231 0.001310
397 Si 2 2.002320 1.998314 -0.000633 0.004006
398 Si 2 2.002188 1.998236 -0.000424 0.003952
399 Si 2 2.001442 1.998695 -0.000136 0.002747
400 Si 2 2.001695 1.998705 -0.000400 0.002989
401 Si 2 2.001609 1.998945 -0.000554 0.002664
402 Si 2 2.000836 1.999260 -0.000097 0.001576
403 Si 2 2.001797 1.998492 -0.000289 0.003305
404 Si 2 2.001160 1.998901 -0.000060 0.002259
405 Si 2 2.001432 1.998754 -0.000186 0.002677
406 Si 2 2.001009 1.999090 -0.000099 0.001919
407 Si 2 2.001185 1.999016 -0.000201 0.002169
408 Si 2 2.001710 1.998838 -0.000549 0.002872
409 Si 2 2.001399 1.998597 0.000004 0.002801
410 Si 2 2.001929 1.999758 -0.001687 0.002171
411 Si 2 2.002687 1.999264 -0.001951 0.003423
412 Si 2 2.000546 1.999039 0.000415 0.001506
413 Si 2 2.001517 1.999342 -0.000859 0.002175
414 Si 2 2.003039 2.000365 -0.003403 0.002674
415 Si 2 2.001115 1.999492 -0.000607 0.001623
416 Si 2 2.002870 1.999174 -0.002044 0.003696
417 Si 2 2.001089 1.998690 0.000221 0.002400
418 Si 2 2.000759 1.999072 0.000170 0.001687
419 Si 2 2.002066 1.998662 -0.000728 0.003404
420 Si 2 2.001018 1.999028 -0.000046 0.001991
421 Si 2 2.001673 1.998823 -0.000496 0.002850
422 Si 2 2.000772 1.998546 0.000682 0.002226
423 Si 2 2.000572 1.999741 -0.000313 0.000831
424 Si 2 2.001697 1.998550 -0.000247 0.003147
425 Si 2 2.002016 1.998553 -0.000569 0.003463
426 Si 2 2.000886 1.998896 0.000218 0.001990
427 Si 2 2.001636 1.998212 0.000152 0.003424
428 Si 2 2.000778 1.999351 -0.000130 0.001427
429 Si 2 2.002460 1.998039 -0.000499 0.004421
430 Si 2 2.001822 1.998343 -0.000165 0.003479
431 Si 2 2.001672 1.998914 -0.000586 0.002758
432 Si 2 2.002125 1.998277 -0.000402 0.003847
433 Si 2 2.001502 1.998999 -0.000500 0.002503
434 Si 2 2.000793 1.999380 -0.000173 0.001414
435 Si 2 2.002013 1.998361 -0.000374 0.003652
436 Si 2 2.001148 1.998932 -0.000081 0.002216
437 Si 2 2.001348 1.998745 -0.000093 0.002602
438 Si 2 2.000877 1.999049 0.000074 0.001827
439 Si 2 2.001111 1.999219 -0.000330 0.001892
440 Si 2 2.001759 1.998516 -0.000275 0.003242
441 Si 2 2.001124 1.999197 -0.000321 0.001928
442 Si 2 2.000800 1.999336 -0.000136 0.001464
443 Si 2 2.001489 1.998854 -0.000343 0.002635
444 Si 2 2.000519 1.999341 0.000140 0.001178
445 Si 2 2.001377 1.998965 -0.000343 0.002412
446 Si 2 2.001236 1.999106 -0.000342 0.002130
447 Si 2 2.000654 1.999476 -0.000130 0.001178
448 Si 2 2.001413 1.998732 -0.000144 0.002681
449 Si 2 2.001177 1.999002 -0.000180 0.002175
450 Si 2 2.001007 1.998698 0.000295 0.002308
451 Si 2 2.002005 1.998478 -0.000483 0.003528
452 Si 2 2.001600 1.998587 -0.000187 0.003012
453 Si 2 2.001970 1.998327 -0.000297 0.003643
454 Si 2 2.001233 1.998730 0.000037 0.002504
455 Si 2 2.000787 1.999472 -0.000259 0.001315
456 Si 2 2.002255 1.998162 -0.000417 0.004093
457 Si 2 2.002336 1.998233 -0.000568 0.004103
458 Si 2 2.001050 1.998658 0.000292 0.002392
459 Si 2 2.001871 1.998436 -0.000307 0.003435
460 Si 2 2.001104 1.999047 -0.000151 0.002058
461 Si 2 2.002511 1.997948 -0.000459 0.004563
462 Si 2 2.001915 1.998402 -0.000316 0.003513
463 Si 2 2.002021 1.998422 -0.000443 0.003598
464 Si 2 2.002008 1.998414 -0.000422 0.003594
465 Si 2 2.001625 1.998845 -0.000470 0.002780
466 Si 2 2.000961 1.999239 -0.000199 0.001722
467 Si 2 2.002400 1.998170 -0.000571 0.004230
468 Si 2 2.001367 1.998842 -0.000209 0.002524
469 Si 2 2.001365 1.998844 -0.000209 0.002520
470 Si 2 2.000919 1.999188 -0.000107 0.001731
471 Si 2 2.001087 1.998924 -0.000011 0.002163
472 Si 2 2.001960 1.998170 -0.000131 0.003790
473 Si 2 2.001202 1.999103 -0.000304 0.002099
474 Si 2 2.000682 1.999370 -0.000052 0.001312
475 Si 2 2.001367 1.998952 -0.000318 0.002415
476 Si 2 2.000797 1.999228 -0.000024 0.001569
477 Si 2 2.001271 1.999022 -0.000293 0.002250
478 Si 2 2.000722 1.999252 0.000026 0.001470
479 Si 2 2.000538 1.999329 0.000133 0.001209
480 Si 2 2.001957 1.998706 -0.000663 0.003251
481 Si 2 2.001454 1.998219 0.000327 0.003235
482 Si 2 2.001324 1.998440 0.000236 0.002884
483 Si 2 2.004015 1.998127 -0.002142 0.005888
484 Si 2 2.002806 1.998874 -0.001681 0.003932
485 Si 2 2.001974 1.998790 -0.000764 0.003184
486 Si 2 2.001904 1.998782 -0.000686 0.003122
487 Si 2 2.002792 2.000690 -0.003481 0.002102
488 Si 2 2.003512 1.998506 -0.002019 0.005006
489 Si 2 2.002689 1.998064 -0.000754 0.004625
490 Si 2 2.001309 1.998560 0.000131 0.002749
491 Si 2 2.002152 1.998122 -0.000274 0.004030
492 Si 2 2.001096 1.999052 -0.000148 0.002044
493 Si 2 2.002468 1.998041 -0.000509 0.004427
494 Si 2 2.002185 1.998199 -0.000384 0.003986
495 Si 2 2.002149 1.998629 -0.000778 0.003521
496 Si 2 2.001769 1.998673 -0.000442 0.003096
497 Si 2 2.001640 1.998949 -0.000588 0.002691
498 Si 2 2.001055 1.999161 -0.000216 0.001894
499 Si 2 2.002220 1.998243 -0.000464 0.003977
500 Si 2 2.001225 1.998783 -0.000008 0.002441
501 Si 2 2.001188 1.999144 -0.000332 0.002044
502 Si 2 2.000844 1.999325 -0.000168 0.001519
503 Si 2 2.001203 1.998665 0.000132 0.002538
504 Si 2 2.002067 1.998919 -0.000986 0.003147
505 Si 2 2.001010 1.999376 -0.000386 0.001634
506 Si 2 2.001026 1.998409 0.000565 0.002617
507 Si 2 2.002329 1.997686 -0.000015 0.004643
508 Si 2 2.000943 1.997884 0.001174 0.003059
509 Si 2 2.000925 1.999012 0.000063 0.001913
510 Si 2 2.000518 1.999229 0.000253 0.001288
511 Si 2 2.000295 1.999087 0.000618 0.001209
512 Si 2 1.997840 1.982761 0.019398 0.015079
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.537 0.006 -0.080
2 Si 2 4.000 2.003 1.999 0.003 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.003 1.999 0.003 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.002 2.000 0.002 -0.001
8 Si 2 4.000 2.001 1.999 0.002 -0.001
9 Si 2 4.000 2.002 1.999 0.003 -0.001
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.002 -0.000
12 Si 2 4.000 2.002 1.999 0.003 -0.001
13 Si 2 4.000 2.002 1.999 0.003 -0.001
14 Si 2 4.000 2.002 1.999 0.003 -0.000
15 Si 2 4.000 2.002 1.999 0.003 -0.000
16 Si 2 4.000 2.001 1.999 0.002 -0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.001 1.999 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.001 1.999 0.001 -0.000
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.000 1.999 0.001 0.000
25 Si 2 4.000 2.000 1.999 0.001 0.000
26 Si 2 4.000 1.975 1.967 0.008 0.059
27 Si 2 4.000 2.000 1.999 0.001 0.001
28 Si 2 4.000 2.001 1.998 0.003 0.000
29 Si 2 4.000 2.002 2.000 0.002 -0.001
30 Si 2 4.000 2.002 2.000 0.002 -0.002
31 Si 2 4.000 2.001 2.000 0.001 -0.001
32 Si 2 4.000 2.000 1.999 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.001 0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.001
36 Si 2 4.000 2.001 1.999 0.002 -0.001
37 Si 2 4.000 2.001 1.999 0.002 -0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.000
39 Si 2 4.000 2.000 2.000 0.001 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.002 1.998 0.003 -0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.000
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.002 1.999 0.003 -0.000
45 Si 2 4.000 2.002 1.999 0.003 -0.000
46 Si 2 4.000 2.002 1.999 0.003 -0.000
47 Si 2 4.000 2.002 1.999 0.003 -0.000
48 Si 2 4.000 2.001 1.999 0.002 -0.000
49 Si 2 4.000 2.001 1.999 0.001 0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.000
51 Si 2 4.000 2.001 1.999 0.001 -0.000
52 Si 2 4.000 2.002 1.999 0.003 -0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.001 1.999 0.001 -0.000
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.000 2.000 0.001 -0.000
57 Si 2 4.000 2.000 1.999 0.001 0.000
58 Si 2 4.000 2.001 1.999 0.002 -0.000
59 Si 2 4.000 2.000 2.000 0.001 0.000
60 Si 2 4.000 2.001 1.999 0.001 0.000
61 Si 2 4.000 2.000 2.000 0.001 -0.000
62 Si 2 4.000 2.001 2.000 0.001 -0.001
63 Si 2 4.000 2.001 2.000 0.001 -0.000
64 Si 2 4.000 2.000 2.000 0.001 0.000
65 Si 2 4.000 2.001 2.000 0.001 -0.000
66 Si 2 4.000 2.001 1.999 0.002 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.002 1.999 0.003 -0.000
69 Si 2 4.000 2.001 1.999 0.002 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.001 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.002 1.999 0.003 -0.000
74 Si 2 4.000 2.002 1.999 0.003 -0.000
75 Si 2 4.000 2.001 1.999 0.001 0.000
76 Si 2 4.000 2.002 1.998 0.003 -0.000
77 Si 2 4.000 2.002 1.998 0.003 -0.000
78 Si 2 4.000 2.002 1.999 0.003 -0.000
79 Si 2 4.000 2.002 1.999 0.003 -0.001
80 Si 2 4.000 2.001 1.999 0.002 -0.000
81 Si 2 4.000 2.001 1.999 0.002 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.002 1.999 0.003 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.001 -0.000
87 Si 2 4.000 2.002 1.999 0.002 -0.001
88 Si 2 4.000 2.001 1.999 0.001 -0.000
89 Si 2 4.000 2.000 1.999 0.001 0.000
90 Si 2 4.000 2.001 1.999 0.002 -0.001
91 Si 2 4.000 2.001 2.000 0.001 -0.001
92 Si 2 4.000 2.001 1.999 0.002 -0.001
93 Si 2 4.000 2.001 1.999 0.001 0.000
94 Si 2 4.000 2.001 2.000 0.001 -0.000
95 Si 2 4.000 2.001 1.999 0.002 -0.000
96 Si 2 4.000 2.001 2.000 0.001 -0.000
97 Si 2 4.000 2.001 1.999 0.002 -0.000
98 Si 2 4.000 2.002 1.998 0.004 0.000
99 Si 2 4.000 2.001 1.998 0.003 0.000
100 Si 2 4.000 1.976 1.965 0.011 0.058
101 Si 2 4.000 2.003 1.999 0.004 -0.001
102 Si 2 4.000 2.002 1.999 0.002 -0.001
103 Si 2 4.000 2.002 1.999 0.002 -0.001
104 Si 2 4.000 2.002 1.998 0.004 0.000
105 Si 2 4.000 2.003 1.998 0.004 -0.001
106 Si 2 4.000 2.002 1.999 0.003 -0.000
107 Si 2 4.000 2.001 1.999 0.002 0.000
108 Si 2 4.000 2.001 1.999 0.003 -0.000
109 Si 2 4.000 2.002 1.999 0.003 -0.000
110 Si 2 4.000 2.002 1.999 0.003 -0.001
111 Si 2 4.000 2.002 1.999 0.003 -0.001
112 Si 2 4.000 2.001 1.999 0.002 -0.000
113 Si 2 4.000 2.001 1.999 0.002 -0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.002 1.999 0.003 -0.000
117 Si 2 4.000 2.001 1.999 0.001 -0.000
118 Si 2 4.000 2.001 1.999 0.002 0.000
119 Si 2 4.000 2.002 1.999 0.002 -0.001
120 Si 2 4.000 2.001 2.000 0.001 -0.000
121 Si 2 4.000 2.001 1.999 0.002 0.000
122 Si 2 4.000 2.003 1.999 0.003 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.001
125 Si 2 4.000 2.002 1.999 0.002 -0.001
126 Si 2 4.000 2.001 1.999 0.002 0.000
127 Si 2 4.000 2.001 1.999 0.002 -0.000
128 Si 2 4.000 2.002 2.000 0.002 -0.001
129 Si 2 4.000 2.001 2.000 0.001 -0.000
130 Si 2 4.000 2.001 1.999 0.001 -0.000
131 Si 2 4.000 2.001 2.000 0.001 -0.000
132 Si 2 4.000 2.001 2.000 0.001 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.001 2.000 0.001 -0.000
136 Si 2 4.000 2.001 1.999 0.001 -0.000
137 Si 2 4.000 2.002 1.999 0.003 -0.001
138 Si 2 4.000 2.001 1.999 0.001 -0.000
139 Si 2 4.000 2.001 1.999 0.002 -0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.001
142 Si 2 4.000 2.001 1.999 0.003 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.001
144 Si 2 4.000 2.001 1.999 0.001 -0.000
145 Si 2 4.000 2.001 1.999 0.001 -0.000
146 Si 2 4.000 2.000 2.000 0.001 -0.000
147 Si 2 4.000 2.001 1.999 0.001 -0.000
148 Si 2 4.000 2.001 1.999 0.001 0.000
149 Si 2 4.000 2.001 2.000 0.001 -0.000
150 Si 2 4.000 2.001 1.999 0.001 0.000
151 Si 2 4.000 2.001 1.999 0.001 -0.000
152 Si 2 4.000 2.000 2.000 0.001 0.000
153 Si 2 4.000 2.000 2.000 0.001 0.000
154 Si 2 4.000 2.001 2.000 0.001 -0.000
155 Si 2 4.000 2.000 2.000 0.000 0.000
156 Si 2 4.000 2.000 2.000 0.000 0.001
157 Si 2 4.000 2.001 2.000 0.001 -0.001
158 Si 2 4.000 2.000 2.000 0.001 -0.000
159 Si 2 4.000 2.000 2.000 0.000 -0.000
160 Si 2 4.000 2.000 2.000 0.000 0.000
161 Si 2 4.000 2.001 1.999 0.001 0.000
162 Si 2 4.000 2.001 1.999 0.001 -0.000
163 Si 2 4.000 2.001 1.999 0.001 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.000 2.000 0.001 0.000
168 Si 2 4.000 2.001 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.000
171 Si 2 4.000 2.001 1.999 0.001 0.000
172 Si 2 4.000 2.001 1.999 0.002 -0.000
173 Si 2 4.000 2.001 1.999 0.003 -0.000
174 Si 2 4.000 2.001 1.999 0.002 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.001
176 Si 2 4.000 2.001 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.001 -0.000
178 Si 2 4.000 2.000 2.000 0.001 -0.000
179 Si 2 4.000 2.001 1.999 0.001 -0.000
180 Si 2 4.000 2.001 1.999 0.001 -0.000
181 Si 2 4.000 2.001 2.000 0.001 -0.000
182 Si 2 4.000 2.000 2.000 0.001 -0.000
183 Si 2 4.000 2.001 2.000 0.001 -0.000
184 Si 2 4.000 2.000 2.000 0.001 -0.000
185 Si 2 4.000 2.000 2.000 0.000 -0.000
186 Si 2 4.000 2.000 2.000 0.001 0.000
187 Si 2 4.000 2.000 2.000 0.000 -0.000
188 Si 2 4.000 2.000 2.000 0.000 0.000
189 Si 2 4.000 2.000 2.000 0.001 -0.000
190 Si 2 4.000 2.000 2.000 0.000 -0.000
191 Si 2 4.000 2.000 2.000 0.000 -0.000
192 Si 2 4.000 2.000 2.000 0.001 0.000
193 Si 2 4.000 2.000 2.000 0.001 0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.001 -0.000
199 Si 2 4.000 2.000 2.000 0.001 0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.002 1.999 0.002 -0.001
202 Si 2 4.000 2.001 1.999 0.001 -0.000
203 Si 2 4.000 2.001 1.999 0.001 0.000
204 Si 2 4.000 2.001 1.999 0.002 -0.000
205 Si 2 4.000 2.002 1.999 0.003 -0.000
206 Si 2 4.000 2.001 1.999 0.002 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.001
208 Si 2 4.000 2.001 1.999 0.002 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.000 2.000 0.001 -0.000
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.001 1.999 0.002 -0.000
213 Si 2 4.000 2.001 1.999 0.001 0.000
214 Si 2 4.000 2.001 2.000 0.001 -0.000
215 Si 2 4.000 2.001 1.999 0.001 -0.000
216 Si 2 4.000 2.001 2.000 0.001 -0.000
217 Si 2 4.000 2.000 2.000 0.001 -0.000
218 Si 2 4.000 2.000 2.000 0.001 -0.000
219 Si 2 4.000 2.000 2.000 0.001 -0.000
220 Si 2 4.000 2.000 2.000 0.001 0.000
221 Si 2 4.000 2.001 1.999 0.001 -0.000
222 Si 2 4.000 2.000 2.000 0.001 -0.000
223 Si 2 4.000 2.000 2.000 0.001 0.000
224 Si 2 4.000 2.000 2.000 0.001 -0.000
225 Si 2 4.000 2.001 1.999 0.002 0.000
226 Si 2 4.000 2.001 1.999 0.001 0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 -0.000
229 Si 2 4.000 2.001 2.000 0.002 -0.001
230 Si 2 4.000 2.001 1.999 0.001 -0.000
231 Si 2 4.000 2.000 2.000 0.001 -0.000
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 1.999 0.002 -0.000
235 Si 2 4.000 2.001 1.999 0.002 -0.000
236 Si 2 4.000 2.001 1.999 0.002 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.002 1.999 0.002 -0.001
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 2.000 0.001 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 -0.000
245 Si 2 4.000 2.000 2.000 0.001 -0.000
246 Si 2 4.000 2.001 1.999 0.001 -0.000
247 Si 2 4.000 2.001 1.999 0.002 -0.000
248 Si 2 4.000 2.001 2.000 0.001 -0.000
249 Si 2 4.000 2.000 1.999 0.001 0.000
250 Si 2 4.000 2.001 2.000 0.001 -0.001
251 Si 2 4.000 2.001 2.000 0.001 -0.000
252 Si 2 4.000 2.000 2.000 0.001 -0.000
253 Si 2 4.000 2.000 1.999 0.001 0.000
254 Si 2 4.000 2.000 2.000 0.001 0.000
255 Si 2 4.000 2.000 2.000 0.001 0.000
256 Si 2 4.000 2.000 2.000 0.001 -0.000
257 Si 2 4.000 2.000 2.000 0.000 -0.000
258 Si 2 4.000 2.001 1.999 0.001 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.001 -0.000
261 Si 2 4.000 2.001 1.999 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 2.000 0.001 -0.000
264 Si 2 4.000 2.000 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.000
266 Si 2 4.000 2.001 1.999 0.002 -0.000
267 Si 2 4.000 2.001 1.999 0.002 0.000
268 Si 2 4.000 2.001 1.999 0.001 0.000
269 Si 2 4.000 2.001 1.999 0.002 -0.000
270 Si 2 4.000 2.002 1.999 0.003 -0.000
271 Si 2 4.000 2.002 1.999 0.003 -0.001
272 Si 2 4.000 2.001 1.999 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.001 0.000
274 Si 2 4.000 2.001 2.000 0.001 -0.000
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.000 2.000 0.001 -0.000
278 Si 2 4.000 2.001 1.999 0.002 0.000
279 Si 2 4.000 2.001 1.999 0.002 -0.000
280 Si 2 4.000 2.001 2.000 0.001 -0.000
281 Si 2 4.000 2.000 2.000 0.000 0.000
282 Si 2 4.000 2.000 2.000 0.001 -0.000
283 Si 2 4.000 2.000 2.000 0.001 -0.000
284 Si 2 4.000 2.001 2.000 0.001 -0.000
285 Si 2 4.000 2.000 2.000 0.000 -0.000
286 Si 2 4.000 2.001 1.999 0.001 -0.000
287 Si 2 4.000 2.001 2.000 0.001 -0.000
288 Si 2 4.000 2.001 2.000 0.001 -0.000
289 Si 2 4.000 2.000 2.000 0.000 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.000
293 Si 2 4.000 2.001 1.999 0.001 -0.000
294 Si 2 4.000 2.001 1.999 0.002 -0.000
295 Si 2 4.000 2.001 1.999 0.001 0.000
296 Si 2 4.000 2.001 1.999 0.001 0.000
297 Si 2 4.000 2.001 1.999 0.002 -0.000
298 Si 2 4.000 2.001 1.999 0.002 -0.000
299 Si 2 4.000 2.001 1.999 0.002 -0.000
300 Si 2 4.000 2.001 1.999 0.001 -0.000
301 Si 2 4.000 2.001 1.999 0.002 -0.000
302 Si 2 4.000 2.002 1.999 0.003 -0.000
303 Si 2 4.000 2.002 1.999 0.003 -0.001
304 Si 2 4.000 2.001 1.999 0.001 0.000
305 Si 2 4.000 2.001 2.000 0.001 -0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.001 1.999 0.002 -0.000
308 Si 2 4.000 2.001 1.999 0.002 -0.000
309 Si 2 4.000 2.000 2.000 0.001 0.000
310 Si 2 4.000 2.001 1.999 0.001 -0.000
311 Si 2 4.000 2.001 1.999 0.002 -0.000
312 Si 2 4.000 2.001 2.000 0.001 -0.000
313 Si 2 4.000 2.000 2.000 0.000 -0.000
314 Si 2 4.000 2.000 2.000 0.001 -0.000
315 Si 2 4.000 2.000 2.000 0.000 -0.000
316 Si 2 4.000 2.000 2.000 0.001 -0.000
317 Si 2 4.000 2.000 2.000 0.000 -0.000
318 Si 2 4.000 2.001 1.999 0.001 0.000
319 Si 2 4.000 2.001 2.000 0.001 -0.000
320 Si 2 4.000 2.001 2.000 0.001 -0.000
321 Si 2 4.000 2.000 1.999 0.001 0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.002 -0.000
327 Si 2 4.000 2.001 1.999 0.001 0.000
328 Si 2 4.000 2.001 1.999 0.002 -0.000
329 Si 2 4.000 2.001 1.999 0.002 -0.000
330 Si 2 4.000 2.001 1.999 0.002 -0.000
331 Si 2 4.000 2.001 1.999 0.002 -0.000
332 Si 2 4.000 2.001 1.999 0.002 -0.000
333 Si 2 4.000 2.001 1.999 0.002 -0.000
334 Si 2 4.000 2.002 1.999 0.003 -0.001
335 Si 2 4.000 2.002 1.999 0.003 -0.001
336 Si 2 4.000 2.001 1.999 0.002 -0.000
337 Si 2 4.000 2.001 1.999 0.001 -0.000
338 Si 2 4.000 2.001 1.999 0.001 -0.000
339 Si 2 4.000 2.001 1.999 0.002 -0.000
340 Si 2 4.000 2.001 1.999 0.002 -0.000
341 Si 2 4.000 2.000 2.000 0.001 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 1.999 0.002 -0.000
344 Si 2 4.000 2.001 1.999 0.001 -0.000
345 Si 2 4.000 2.000 2.000 0.000 -0.000
346 Si 2 4.000 2.001 1.999 0.001 -0.000
347 Si 2 4.000 2.000 2.000 0.000 0.000
348 Si 2 4.000 2.001 1.999 0.001 -0.000
349 Si 2 4.000 2.000 2.000 0.001 -0.000
350 Si 2 4.000 2.001 1.999 0.001 -0.000
351 Si 2 4.000 2.001 2.000 0.001 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.000 2.000 0.000 0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.002 1.999 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.001
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 1.999 0.002 -0.000
359 Si 2 4.000 2.001 1.999 0.001 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.001 1.999 0.002 -0.000
362 Si 2 4.000 2.001 1.999 0.002 -0.000
363 Si 2 4.000 2.002 1.999 0.003 -0.000
364 Si 2 4.000 2.001 1.999 0.002 -0.000
365 Si 2 4.000 2.001 1.999 0.002 -0.000
366 Si 2 4.000 2.002 1.999 0.003 -0.001
367 Si 2 4.000 2.002 1.999 0.003 -0.000
368 Si 2 4.000 2.001 1.999 0.002 -0.000
369 Si 2 4.000 2.001 1.999 0.001 -0.000
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.001 1.999 0.002 -0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.000 2.000 0.001 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 1.999 0.002 -0.000
376 Si 2 4.000 2.001 1.999 0.001 0.000
377 Si 2 4.000 2.000 2.000 0.000 -0.000
378 Si 2 4.000 2.001 2.000 0.001 -0.000
379 Si 2 4.000 2.000 1.999 0.001 0.000
380 Si 2 4.000 2.001 2.000 0.001 -0.000
381 Si 2 4.000 2.001 2.000 0.001 -0.000
382 Si 2 4.000 2.001 2.000 0.001 -0.000
383 Si 2 4.000 2.001 2.000 0.001 -0.000
384 Si 2 4.000 2.001 1.999 0.001 0.000
385 Si 2 4.000 2.001 1.999 0.002 -0.000
386 Si 2 4.000 2.001 1.998 0.003 0.001
387 Si 2 4.000 1.975 1.966 0.009 0.059
388 Si 2 4.000 2.001 1.998 0.003 0.000
389 Si 2 4.000 2.002 1.999 0.002 -0.001
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.002 1.999 0.002 -0.001
392 Si 2 4.000 2.002 1.998 0.004 0.000
393 Si 2 4.000 2.002 1.998 0.004 -0.001
394 Si 2 4.000 2.001 1.999 0.002 -0.000
395 Si 2 4.000 2.002 1.999 0.003 -0.000
396 Si 2 4.000 2.001 1.999 0.002 0.000
397 Si 2 4.000 2.002 1.999 0.003 -0.001
398 Si 2 4.000 2.002 1.999 0.003 -0.000
399 Si 2 4.000 2.002 1.999 0.003 -0.001
400 Si 2 4.000 2.002 1.999 0.003 -0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.001
402 Si 2 4.000 2.001 1.999 0.002 -0.001
403 Si 2 4.000 2.002 1.999 0.003 -0.001
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.002 -0.001
408 Si 2 4.000 2.002 1.999 0.002 -0.001
409 Si 2 4.000 2.001 1.999 0.002 -0.000
410 Si 2 4.000 2.002 2.000 0.002 -0.001
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.001 1.999 0.002 -0.001
413 Si 2 4.000 2.001 1.999 0.002 -0.000
414 Si 2 4.000 2.002 1.999 0.003 -0.002
415 Si 2 4.000 2.001 1.999 0.002 -0.000
416 Si 2 4.000 2.002 1.999 0.003 -0.002
417 Si 2 4.000 2.001 1.999 0.002 -0.000
418 Si 2 4.000 2.001 1.999 0.002 0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.000
421 Si 2 4.000 2.001 1.999 0.002 -0.001
422 Si 2 4.000 2.002 1.999 0.003 -0.001
423 Si 2 4.000 2.001 1.999 0.001 -0.000
424 Si 2 4.000 2.002 1.999 0.003 -0.000
425 Si 2 4.000 2.002 1.999 0.003 -0.001
426 Si 2 4.000 2.001 1.999 0.002 -0.000
427 Si 2 4.000 2.002 1.998 0.003 -0.000
428 Si 2 4.000 2.001 1.999 0.002 0.000
429 Si 2 4.000 2.002 1.999 0.004 -0.001
430 Si 2 4.000 2.002 1.999 0.003 -0.001
431 Si 2 4.000 2.002 1.999 0.003 -0.001
432 Si 2 4.000 2.002 1.998 0.003 -0.000
433 Si 2 4.000 2.001 1.999 0.002 -0.001
434 Si 2 4.000 2.001 1.999 0.002 -0.000
435 Si 2 4.000 2.002 1.999 0.003 -0.001
436 Si 2 4.000 2.001 1.999 0.002 -0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 0.000
439 Si 2 4.000 2.001 1.999 0.002 -0.001
440 Si 2 4.000 2.002 1.999 0.003 -0.001
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.000
443 Si 2 4.000 2.001 1.999 0.002 -0.001
444 Si 2 4.000 2.001 1.999 0.001 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.002 -0.000
447 Si 2 4.000 2.001 1.999 0.001 -0.000
448 Si 2 4.000 2.001 1.999 0.002 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.002 1.999 0.003 -0.001
451 Si 2 4.000 2.002 1.999 0.003 -0.001
452 Si 2 4.000 2.002 1.999 0.003 -0.001
453 Si 2 4.000 2.002 1.999 0.003 -0.000
454 Si 2 4.000 2.002 1.999 0.003 -0.001
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.002 1.999 0.004 -0.001
457 Si 2 4.000 2.002 1.999 0.003 -0.001
458 Si 2 4.000 2.002 1.999 0.003 -0.000
459 Si 2 4.000 2.002 1.999 0.003 -0.000
460 Si 2 4.000 2.001 1.999 0.002 -0.000
461 Si 2 4.000 2.002 1.998 0.004 -0.001
462 Si 2 4.000 2.002 1.999 0.003 -0.000
463 Si 2 4.000 2.002 1.999 0.003 -0.001
464 Si 2 4.000 2.002 1.999 0.003 -0.000
465 Si 2 4.000 2.002 1.999 0.003 -0.001
466 Si 2 4.000 2.001 1.999 0.002 -0.000
467 Si 2 4.000 2.002 1.999 0.004 -0.001
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.002 1.999 0.003 -0.001
472 Si 2 4.000 2.002 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.001 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.002 1.999 0.003 -0.000
481 Si 2 4.000 2.002 1.999 0.003 -0.001
482 Si 2 4.000 2.002 1.999 0.003 -0.001
483 Si 2 4.000 2.004 1.999 0.005 -0.002
484 Si 2 4.000 2.003 1.999 0.004 -0.002
485 Si 2 4.000 2.002 1.999 0.003 -0.000
486 Si 2 4.000 2.002 1.998 0.003 -0.000
487 Si 2 4.000 2.002 1.999 0.003 -0.001
488 Si 2 4.000 2.003 1.999 0.005 -0.002
489 Si 2 4.000 2.002 1.998 0.004 -0.001
490 Si 2 4.000 2.002 1.999 0.003 -0.001
491 Si 2 4.000 2.002 1.999 0.004 -0.001
492 Si 2 4.000 2.001 1.999 0.002 -0.000
493 Si 2 4.000 2.002 1.998 0.004 -0.001
494 Si 2 4.000 2.002 1.998 0.004 -0.000
495 Si 2 4.000 2.002 1.998 0.004 -0.000
496 Si 2 4.000 2.002 1.999 0.003 -0.001
497 Si 2 4.000 2.002 1.999 0.003 -0.001
498 Si 2 4.000 2.001 1.999 0.002 0.000
499 Si 2 4.000 2.002 1.999 0.003 -0.001
500 Si 2 4.000 2.001 1.999 0.002 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.000
503 Si 2 4.000 2.002 1.999 0.003 -0.001
504 Si 2 4.000 2.002 1.999 0.003 -0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.998 0.003 0.000
507 Si 2 4.000 2.002 1.998 0.004 0.000
508 Si 2 4.000 2.002 1.998 0.003 0.000
509 Si 2 4.000 2.001 1.999 0.002 -0.001
510 Si 2 4.000 2.001 1.999 0.002 -0.001
511 Si 2 4.000 2.001 1.999 0.002 -0.001
512 Si 2 4.000 1.976 1.965 0.011 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 6.94314367 Y= 9.99012381 Z= 25.54898857 Total= 28.29771431
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27329125 -0.24642262 -0.23748736 -0.23746589
-0.23745331 -0.23702613 -0.23701687 -0.23502052
-0.22815449 -0.22813987 -0.22813552 -0.22752819
-0.22751382 -0.22750057 -0.22723343 -0.22721695
-0.22717727 -0.22717094 -0.22716397 -0.22341455
-0.21817270 -0.21817016 -0.21815322 -0.21797563
-0.21796809 -0.21796336 -0.21793631 -0.21489159
-0.20802399 -0.20800530 -0.20796903 -0.20777824
-0.20774964 -0.20590701 -0.19989229 -0.19984278
-0.19981688 -0.19902044 -0.19897930 -0.19894907
-0.19891701 -0.19890165 -0.19864013 -0.19863600
-0.19861194 -0.19852717 -0.19852045 -0.19850221
-0.19839853 -0.19839599 -0.19838165 -0.19827006
-0.19825300 -0.19815657 -0.19813770 -0.19813627
-0.19812736 -0.19433001 -0.19108886 -0.19107902
-0.19105616 -0.19069066 -0.19068426 -0.19065990
-0.19052600 -0.19010368 -0.19008547 -0.19007289
-0.19006552 -0.19006148 -0.19005607 -0.19005355
-0.19004846 -0.19002197 -0.19001360 -0.19000914
-0.19000645 -0.19000554 -0.18997754 -0.18997630
-0.18996231 -0.18169065 -0.17309850 -0.17308634
-0.17307211 -0.17255811 -0.17253555 -0.17252823
-0.17251431 -0.17250263 -0.17247147 -0.17239040
-0.17236285 -0.17057913 -0.16901697 -0.16900076
-0.16894616 -0.16771388 -0.16769411 -0.16768012
-0.16761478 -0.16756157 -0.16754741 -0.16754049
-0.16752692 -0.16750582 -0.16747736 -0.16746305
-0.16745220 -0.16727615 -0.16727337 -0.16726588
-0.16725340 -0.16724761 -0.16724662 -0.16723846
-0.16723285 -0.16315693 -0.16168088 -0.16167553
-0.16165520 -0.16120940 -0.16008802 -0.16004185
-0.16002226 -0.15973732 -0.15971800 -0.15715613
-0.15377779 -0.15375922 -0.15375310 -0.15286235
-0.15284872 -0.15241165 -0.15240257 -0.15239181
-0.15238195 -0.15235096 -0.15232989 -0.15230269
-0.15229224 -0.15226982 -0.15225514 -0.15223144
-0.15222525 -0.15192008 -0.15190927 -0.15189784
-0.15189163 -0.15188823 -0.15187771 -0.14950547
-0.14832333 -0.14831439 -0.14828635 -0.14780931
-0.14779669 -0.14778289 -0.14774396 -0.14773414
-0.14772656 -0.14772069 -0.14769108 -0.14759184
-0.14757501 -0.14756490 -0.14756149 -0.14755767
-0.14755362 -0.14754465 -0.14753617 -0.14752856
-0.14749262 -0.14748774 -0.14746865 -0.14389779
-0.14286012 -0.14282795 -0.14280698 -0.14235030
-0.14231659 -0.14229636 -0.14214616 -0.14213227
-0.14211458 -0.14210467 -0.14207987 -0.14195429
-0.14190371 -0.14189102 -0.14187827 -0.14185941
-0.14181337 -0.14180363 -0.14179633 -0.14171679
-0.14171334 -0.14168619 -0.14166762 -0.13518724
-0.13381935 -0.13379546 -0.13376829 -0.13338802
-0.13337367 -0.13336730 -0.13312901 -0.13309011
-0.13308467 -0.13306086 -0.13304195 -0.13294423
-0.13292437 -0.13289897 -0.13282772 -0.13279946
-0.13270455 -0.13269565 -0.13268269 -0.13267181
-0.13266601 -0.13266363 -0.13265422 -0.11368850
-0.11105282 -0.11105187 -0.11102975 -0.11064454
-0.11062839 -0.11061980 -0.11059928 -0.11055783
-0.11051939 -0.11050849 -0.11048108 -0.10121028
-0.09666341 -0.09659906 -0.09654918 -0.09586121
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0.04749211 0.04750745 0.04758738 0.04899541
0.04900126 0.04900432 0.05071450 0.05072501
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0.05088652 0.05089184 0.05091898 0.05317168
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0.05447746 0.05448118 0.05448968 0.05448994
0.05457034 0.05457577 0.05458094 0.05785891
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0.13223734 0.13231771 0.13248445 0.13248794
0.13249675 0.13263475 0.13264290 0.13334555
0.13335109 0.13336349 0.13378696 0.13380434
0.13381790 0.13386993 0.13387961 0.13389641
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0.13400628 0.13401861 0.13402775 0.13418534
0.13420861 0.13421425 0.13422676 0.13425348
0.13426370 0.13427307 0.13429271 0.13823547
0.13827347 0.13829443 0.13920273 0.13927663
0.13948981 0.13951244 0.13955314 0.13962255
0.13967052 0.13969819 0.13972048 0.13983808
0.13984000 0.13984855 0.13985937 0.13988242
0.13990121 0.13994327 0.14006378 0.14006520
0.14007709 0.14011414 0.14012729 0.14198113
0.14226407 0.14227723 0.14228658 0.14268474
0.14269358 0.14290559 0.14292864 0.14298998
0.14329471 0.14332671 0.14334239 0.14336078
0.14338232 0.14349671 0.14353021 0.14354891
0.14356256 0.14515578 0.14518725 0.14521007
0.14534429 0.14538256 0.14541011 0.14542870
0.14545581 0.14593383 0.14594428 0.14595371
0.14596411 0.14597858 0.14598498 0.14598604
0.14599259 0.14600608 0.14600876 0.14603805
0.14604502 0.14621266 0.14623419 0.14626485
0.14627097 0.14841612 0.14845452 0.14848581
0.14850848 0.14851384 0.14852364 0.14854564
0.14858442 0.16097629 0.16099687 0.16101145
0.16226544 0.16227068 0.16227468 0.16253880
0.16254280 0.16255064 0.16281329 0.16281778
0.16283049 0.16396265 0.16397523 0.16399063
0.16418810 0.16420145 0.16429012 0.16430097
0.16430677 0.16432359 0.16433179 0.16434239
0.16437232 0.16437869 0.16438593 0.16439070
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0.18113441 0.18114918 0.18135916 0.18136513
0.18137035 0.18154895 0.18155952 0.18156516
0.18173812 0.19176751 0.19180902 0.19197220
0.21635911
Fermi Energy [eV] : 5.887431
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27305004 -0.24634952 -0.23741211 -0.23738703
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-0.00195825 -0.00195667 -0.00195061 0.02642919
0.02645265 0.02648804 0.03036230 0.03332683
0.03333016 0.03337787 0.03371554 0.03375998
0.03383063 0.03387951 0.03392710 0.03393358
0.03394713 0.03399524 0.03399764 0.03401612
0.03419940 0.03420428 0.03420707 0.03427085
0.03428851 0.03429313 0.03430341 0.03431156
0.03432066 0.03433375 0.03434242 0.03435493
0.03435939 0.03436506 0.03444478 0.03444848
0.03446424 0.03446775 0.03450811 0.03628792
0.03629278 0.03631059 0.03678998 0.03684048
0.03703807 0.03704927 0.03706175 0.03709785
0.03710292 0.03711206 0.03718955 0.03730528
0.03739539 0.03740866 0.03741415 0.03742794
0.03744170 0.03745398 0.03756029 0.03756621
0.03757428 0.03758024 0.03758423 0.04629373
0.04631039 0.04632025 0.04706556 0.04755736
0.04756829 0.04757304 0.04766054 0.04909350
0.04909990 0.04911336 0.05080232 0.05082416
0.05094698 0.05095301 0.05095846 0.05096951
0.05097777 0.05098451 0.05100798 0.05327225
0.05327911 0.05328368 0.05440978 0.05456207
0.05456337 0.05457669 0.05457874 0.05458505
0.05465726 0.05466240 0.05466970 0.05795564
0.05796449 0.05798657 0.06048264 0.06180729
0.06185127 0.06189628 0.06191079 0.06191916
0.06228971 0.06230734 0.06232150 0.06232804
0.06236777 0.06238941 0.06239741 0.06240919
0.06241054 0.06242131 0.06243103 0.06243410
0.06247946 0.06249613 0.06250514 0.06257823
0.06258675 0.06259436 0.06260161 0.06260571
0.06261715 0.06442717 0.06444274 0.06447241
0.06526774 0.06544532 0.06548974 0.06550408
0.06551935 0.06552770 0.06554709 0.06556119
0.06560129 0.06569306 0.06569880 0.06570150
0.06570868 0.06571891 0.06573976 0.06576198
0.06577612 0.06579781 0.06581343 0.06581442
0.06586071 0.06608050 0.06608506 0.06608738
0.06629403 0.06630231 0.06632448 0.06680964
0.06682892 0.06684368 0.06687129 0.06690090
0.06697435 0.06700339 0.06703054 0.06705822
0.06706994 0.06708343 0.06710219 0.06726353
0.06727389 0.06728943 0.06730326 0.06731719
0.06732297 0.06880584 0.06882126 0.06884420
0.06900415 0.06901081 0.06902630 0.06902964
0.06903645 0.06904630 0.06907009 0.06907064
0.06909176 0.06909408 0.06909787 0.06910920
0.06911742 0.06912494 0.06912817 0.06918209
0.06919061 0.06921088 0.06921891 0.06923179
0.06927054 0.08370904 0.08373740 0.08376233
0.08757529 0.08759413 0.08760197 0.08847951
0.08849271 0.08850095 0.09074211 0.09075197
0.09077351 0.09078913 0.09080108 0.09081144
0.09082634 0.09084684 0.09090791 0.09098399
0.09098766 0.09099664 0.09101422 0.09101619
0.09105259 0.09110514 0.09119794 0.09122165
0.09123296 0.09124340 0.09127345 0.09139924
0.09185375 0.09186434 0.09187994 0.09221498
0.09223607 0.09224038 0.09242220 0.09253585
0.09254734 0.09255175 0.09267336 0.09268677
0.09292891 0.09294873 0.09295614 0.09296034
0.09297106 0.09298845 0.09300181 0.09300819
0.09302105 0.09304529 0.09305648 0.09309983
0.09311480 0.09313519 0.09321677 0.09323788
0.09324509 0.09326712 0.09331217 0.09331607
0.09337574 0.09338620 0.09339912 0.09557352
0.09560744 0.09562435 0.09664808 0.09667387
0.09668999 0.09682376 0.09684580 0.09685985
0.09686711 0.09686959 0.09688853 0.09695034
0.09695743 0.09697452 0.09698578 0.09701225
0.09703193 0.09707938 0.09708604 0.09712832
0.09747810 0.09750144 0.09752277 0.09757580
0.09760524 0.09763278 0.09771590 0.09776127
0.09777321 0.09777728 0.09778494 0.09779601
0.09780287 0.09781729 0.09782942 0.10065664
0.10067890 0.10069517 0.10119777 0.10149005
0.10151965 0.10152764 0.10155746 0.10156782
0.10169504 0.10171070 0.10174111 0.10192417
0.10193003 0.10193838 0.10193883 0.10194465
0.10195513 0.10197988 0.10199488 0.10216428
0.10218224 0.10218998 0.10219584 0.10313875
0.10316269 0.10317904 0.10329411 0.10332484
0.10333959 0.10336750 0.10340441 0.10341945
0.10342656 0.10344533 0.10345684 0.10944042
0.10947731 0.10954506 0.11095237 0.11099431
0.11102019 0.11111409 0.11119533 0.11123743
0.11125415 0.11125832 0.11128863 0.11135743
0.11136698 0.11137211 0.11137886 0.11138832
0.11139805 0.11144386 0.11145889 0.11155647
0.11156306 0.11157091 0.11159573 0.11300083
0.11302090 0.11305023 0.11315044 0.11317665
0.11320243 0.11321310 0.11324405 0.11325389
0.11326511 0.11327406 0.11328883 0.11329656
0.11330228 0.11331159 0.11331896 0.11332742
0.11333410 0.11333978 0.11334864 0.11337465
0.11338258 0.11339345 0.11340415 0.12129636
0.12131937 0.12134069 0.12273642 0.12275337
0.12275670 0.12286130 0.12286195 0.12287426
0.12294824 0.12295954 0.12296473 0.12387560
0.12388737 0.12390366 0.12403364 0.12445051
0.12450807 0.12469014 0.12471720 0.12472086
0.12480432 0.12481346 0.12482659 0.12483279
0.12485962 0.12486498 0.12486580 0.12490364
0.12495294 0.12496181 0.12498242 0.12499310
0.12499740 0.12501618 0.12502023 0.13100268
0.13100883 0.13102321 0.13229246 0.13229647
0.13231267 0.13238756 0.13254907 0.13255257
0.13256088 0.13270128 0.13270945 0.13340254
0.13341502 0.13341979 0.13383813 0.13385632
0.13386855 0.13393549 0.13394014 0.13395409
0.13396618 0.13396900 0.13404287 0.13404932
0.13406231 0.13407274 0.13407974 0.13423364
0.13426236 0.13426962 0.13428028 0.13430659
0.13431919 0.13432716 0.13434231 0.13829268
0.13833126 0.13835203 0.13926560 0.13933181
0.13954593 0.13956201 0.13961183 0.13967511
0.13972421 0.13975082 0.13977851 0.13989304
0.13989706 0.13990140 0.13991965 0.13993783
0.13995830 0.13999910 0.14011175 0.14011754
0.14012440 0.14016684 0.14018407 0.14202636
0.14231561 0.14231633 0.14233540 0.14273018
0.14273304 0.14295455 0.14297841 0.14304056
0.14333790 0.14337688 0.14339107 0.14340920
0.14344206 0.14354648 0.14358073 0.14359770
0.14360950 0.14520505 0.14523496 0.14526436
0.14539516 0.14542717 0.14546625 0.14547628
0.14550541 0.14597825 0.14599092 0.14600138
0.14600901 0.14602982 0.14603726 0.14603953
0.14604356 0.14605235 0.14605744 0.14608099
0.14608483 0.14625178 0.14628070 0.14630865
0.14632039 0.14845584 0.14849541 0.14853607
0.14855391 0.14855882 0.14857832 0.14858722
0.14862693 0.16103058 0.16105190 0.16106144
0.16232087 0.16232712 0.16233062 0.16258836
0.16259212 0.16260084 0.16285862 0.16286971
0.16287649 0.16401265 0.16401656 0.16403368
0.16423336 0.16424761 0.16433227 0.16434571
0.16435480 0.16436754 0.16437859 0.16438706
0.16442212 0.16442385 0.16443021 0.16443669
0.16444668 0.18051840 0.18053291 0.18053551
0.18117534 0.18123394 0.18139941 0.18140897
0.18144167 0.18158392 0.18159398 0.18162266
0.18180449 0.19181731 0.19187303 0.19208714
Fermi Energy [eV] : 5.226957
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21583680 0.21612892 0.21616250 0.21624092
0.21640911 0.21899885 0.21976499 0.22016905
0.22023198 0.22025197 0.22030092 0.23317120
0.23495107 0.23497339 0.23500585 0.23547371
0.23548642 0.23651678 0.23768039 0.23770382
0.23771592 0.23792880 0.23801647 0.23811710
0.23817332 0.23819027 0.23831719 0.23832373
0.23837336 0.24425977 0.24836427 0.24837838
0.24841850 0.24944832 0.24945717 0.24946958
0.24960996 0.24963302 0.24975720 0.25005917
0.25007957 0.25008686 0.25010419 0.25013594
0.25014045 0.25015901 0.25016481 0.25017114
0.25018794 0.25021822 0.25022749 0.25024632
0.25024854 0.25026181 0.25029397 0.25029931
0.25030771 0.25254583 0.25272885 0.25273788
0.25275558 0.25278933 0.25283483 0.25991887
0.26264819 0.26271808 0.26275370 0.26484138
0.26491514 0.26536240 0.26539000 0.26540163
0.26583673 0.26588608 0.26590313 0.26594956
0.26598327 0.26600849 0.26602414 0.26605565
0.26607262 0.26628169 0.26631446 0.26633351
0.26634260 0.26637119 0.26639019 0.26639708
0.26692374 0.26693935 0.26694429 0.26716564
0.26748085 0.26753373 0.26755178 0.26756690
0.26759494 0.26767201 0.26771248 0.26771750
0.26776987 0.26778770 0.26779236 0.26779604
0.26782095 0.26783281 0.26784849 0.26786594
0.26787276 0.26793826 0.26794161 0.26797888
0.26799021 0.26801300 0.26804024 0.26806297
0.26806481 0.26806755 0.26810389 0.26810992
0.26812943 0.26814333 0.26814959 0.26816506
0.26817716 0.27331800 0.27518857 0.27522415
0.27526127 0.27650441 0.27651900 0.27653775
0.27656351 0.27672945 0.27674600 0.27686367
0.27689342 0.27690221 0.27691729 0.27691851
0.27693129 0.27696721 0.27697614 0.27700165
0.27703223 0.27705479 0.27708854 0.27709975
0.27710913 0.27864308 0.27917791 0.27921423
0.27924050 0.27988696 0.27993228 0.27993793
0.28010815 0.28011601 0.28013228 0.28015022
0.28017100 0.28017724 0.28018398 0.28022158
0.28033873 0.28038491 0.28040082 0.28042095
0.28043527 0.28044780 0.28046800 0.28048129
0.28048969 0.28287870 0.28289376 0.28291625
0.28340588 0.28374950 0.28378311 0.28402518
0.28404560 0.28405468 0.28415211 0.28416589
0.28417587 0.28418003 0.28420179 0.28420803
0.28421559 0.28424263 0.28424882 0.28425715
0.28426056 0.28426943 0.28427236 0.28428281
0.28428455 0.28429350 0.28431755 0.28433446
0.28436545 0.28438186 0.28439778 0.28450137
0.28450774 0.28451152 0.28451743 0.28453048
0.28453922 0.28773443 0.28775528 0.28776464
0.29334367 0.29417986 0.29420971 0.29421602
0.29469103 0.29473057 0.29512327 0.29513247
0.29515814 0.29529723 0.29531615 0.29532270
0.29532988 0.29533650 0.29535494 0.29543203
0.29544491 0.29545381 0.29568368 0.29569760
0.29570356 0.29570819 0.29571641 0.29574151
0.29899122 0.29906593 0.29909721 0.29912067
0.30011622 0.30015356 0.30017722 0.30019592
0.30020023 0.30039133 0.30040442 0.30041207
0.30043036 0.30044328 0.30045212 0.30061095
0.30062732 0.30062963 0.30065138 0.30068375
0.30072420 0.30073985 0.30074628 0.30075073
0.30345797 0.30364124 0.30365333 0.30367283
0.30526811 0.30526977 0.30528310 0.30552283
0.30552676 0.30553185 0.30560564 0.30561437
0.30647579 0.30660161 0.30661486 0.30662821
0.30706052 0.30706482 0.30707386 0.30718681
0.30719821 0.30728321 0.30728649 0.30729115
0.30729618 0.30729875 0.30731215 0.30736308
0.30737227 0.30739177 0.30739597 0.30740008
0.30747748 0.30748016 0.30748261 0.30752004
0.30817105 0.30818736 0.30819143 0.30868443
0.30869659 0.30891059 0.30891692 0.30892607
0.30916897 0.30917287 0.30917884 0.30934537
0.31058072 0.31058655 0.31059105 0.31095997
0.31096554 0.31101896 0.31116824 0.31117527
0.31118290 0.31118577 0.31119929 0.31120071
0.31124208 0.31124443 0.31125030 0.31135256
0.31135679 0.31137054 0.31139014 0.31140121
0.31148695 0.31148886 0.31149414 0.31151233
0.31632646 0.31633322 0.31634624 0.31672513
0.31703993 0.31704430 0.31705096 0.31724681
0.31756664 0.31758383 0.31759723 0.31760034
0.31761053 0.31763886 0.31764021 0.31764811
0.31768907 0.31769732 0.31788383 0.31789500
0.31791987 0.31798519 0.31799690 0.31800456
0.31803810 0.31804350 0.31885024 0.32220947
0.32222777 0.32223022 0.32334816 0.32335961
0.32336391 0.32336753 0.32337210 0.32338358
0.32339161 0.32339699 0.32346217 0.32347200
0.32353165 0.32353575 0.32354823 0.32610235
0.32670150 0.32671418 0.32673477 0.32786778
0.32788766 0.32789914 0.32799024 0.32799571
0.32799666 0.32801004 0.32801159 0.32801558
0.32805171 0.32806367 0.32819277 0.32820475
0.32821899 0.32823057 0.32823645 0.32823991
0.32824133 0.32824640 0.32825030 0.32922399
0.32923025 0.32923581 0.32944999 0.32946110
0.32951271 0.32951862 0.32952563 0.32955813
0.32956337 0.32957844 0.32959557 0.32967413
0.32967707 0.32968485 0.32969450 0.32970288
0.32971562 0.32972238 0.32973580 0.32974787
0.32976191 0.32976703 0.32978449 0.32978895
0.32979938 0.32980582 0.33008351 0.33008794
0.33009686 0.33032797 0.33033885 0.33034167
0.33045872 0.33046898 0.33047667 0.33698160
0.33698460 0.33701525 0.33770517 0.33781173
0.33784064 0.33793645 0.33795354 0.33796401
0.33822633 0.33823885 0.33825380 0.33825904
0.33826842 0.33829719 0.33830569 0.33831552
0.33832387 0.33834475 0.33836359 0.33837502
0.33859399 0.33860487 0.33861825 0.33864109
0.33945081 0.33945706 0.33946405 0.33976369
0.33977438 0.33978240 0.33993089 0.33994699
0.33995073 0.33996957 0.33997200 0.33997941
0.33998613 0.33998979 0.34006968 0.34009560
0.34013067 0.34014024 0.34014488 0.34023903
0.34024886 0.34025456 0.34025991 0.35086998
0.35089291 0.35091955 0.35118849 0.35150547
0.35151924 0.35152407 0.35153226 0.35155973
0.35165474 0.35166680 0.35167208 0.35422956
0.35425317 0.35425839 0.35470996 0.35473314
0.35474324 0.35476935 0.35479116 0.35482295
0.35483216 0.35484720 0.35485811 0.35620358
0.35682512 0.35684985 0.35685416 0.35746037
0.35747018 0.35762979 0.35763806 0.35764187
0.35780036 0.35781330 0.35781859 0.35783684
0.35784716 0.35785610 0.35802390 0.35803045
0.35803794 0.35811798 0.35812836 0.35821287
0.35821913 0.35822236 0.35824699 0.35861097
0.35949479 0.35949839 0.35951414 0.36020471
0.36021577 0.36023542 0.36027739 0.36030471
0.36035030 0.36035280 0.36036491 0.36046889
0.36049900 0.36050235 0.36051258 0.36051738
0.36052538 0.36053720 0.36054290 0.36066528
0.36066990 0.36074403 0.36076221 0.36077310
0.36077446 0.36078431 0.36080561 0.36080727
0.36081074 0.36305871 0.36307495 0.36309185
0.36329566 0.36360341 0.36360621 0.36364312
0.36364505 0.36365855 0.36373959 0.36374492
0.36375515 0.36387199 0.36388661 0.36389584
0.36389707 0.36391001 0.36391523 0.36391996
0.36392472 0.36394868 0.36400968 0.36401921
0.36402411 0.36538500 0.36550432 0.36552442
0.36552745 0.36568648 0.36568901 0.36569409
0.36569905 0.36570815 0.36571176 0.36571595
0.36572074 0.36580525 0.36582825 0.36583201
0.36588686 0.36590070 0.36590863 0.36591428
0.36591655 0.36592173 0.36593420 0.36594265
0.36595999 0.37133780 0.37134529 0.37136231
0.37176110 0.37176647 0.37181221 0.37181974
0.37182195 0.37188372 0.37189384 0.37190949
0.37195304 0.38240202 0.38292397 0.38294669
0.38295246 0.38381032 0.38381961 0.38382245
0.38385099 0.38386264 0.38395527 0.38396265
0.38398374 0.38474894 0.38476754 0.38477337
0.38510972 0.38512882 0.38513337 0.38515796
0.38525525 0.38526685 0.38528152 0.38529063
0.38530361 0.39314643 0.39345058 0.39346113
0.39347455 0.39491811 0.39493978 0.39495633
0.39498632 0.39498716 0.39499914 0.39500614
0.39502630 0.39504399 0.39504952 0.39505820
0.39507355 0.39508280 0.39509058 0.39510184
0.39511587 0.39520188 0.39521728 0.39523094
0.39526388 0.39647994 0.39650216 0.39651026
0.39727345 0.39727977 0.39729781 0.39775506
0.39777023 0.39778693 0.39783254 0.39786201
0.39787026 0.39788565 0.39789632 0.39790507
0.39798953 0.39799515 0.39800156 0.39802401
0.39803623 0.39806467 0.39806874 0.39807564
0.39820285 0.40300488 0.40430676 0.40432013
0.40432560 0.40632818 0.40634191 0.40636101
0.40681865 0.40683342 0.40683727 0.40702526
0.40706110 0.40707495 0.40708938 0.40710510
0.40711028 0.40711638 0.40727293 0.40728465
0.40734628 0.40735592 0.40739126 0.40739627
0.40739697 0.40741739 0.40742337 0.40743085
0.40745877 0.40746752 0.40747359 0.40755158
0.40756457 0.40756607 0.40757362 0.40758904
0.40760132 0.40763835 0.40778836 0.40779214
0.40779914 0.40813079 0.40813840 0.40816383
0.40816858 0.40817501 0.40824664 0.40825001
0.40825261 0.40942424 0.40943981 0.40946537
0.40955342 0.40957342 0.40968540 0.40968871
0.40969617 0.40970246 0.40970921 0.40971452
0.40972053 0.40972402 0.40973214 0.40974900
0.40979926 0.40980723 0.40983025 0.40984055
0.40985760 0.40986879 0.40990125 0.40991339
0.40994087 0.41078490 0.41088417 0.41090921
0.41092721 0.41093160 0.41093840 0.41094437
0.41097619 0.41098646 0.41106742 0.41107716
0.41107787 0.41109205 0.41109722 0.41110133
0.41111728 0.41114682 0.41115179 0.41116269
0.41116914 0.41118208 0.41119047 0.41120425
0.41123882 0.41467572 0.41469271 0.41472125
0.41535042 0.41536717 0.41538016 0.41538165
0.41540473 0.41545133 0.41546398 0.41548055
0.41550701 0.41552189 0.41553450 0.41557982
0.41558500 0.41559738 0.41560723 0.41565867
0.41566079 0.41568145 0.41570162 0.41570500
0.41571960 0.41759075 0.41762535 0.41764805
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1.75067084 1.75116604 1.75121421 1.75126732
1.75129478 1.75146161 1.75151364 1.75152858
1.75155058 1.75157563 1.75161199 1.75162012
1.75163444 1.75168051 1.75171275 1.75172776
1.75174024 1.75174774 1.75175256 1.75179067
1.75180134 1.75184603 1.75187410 1.75189370
1.75189930 1.75192777 1.75195774 1.75196075
1.75253687 1.75258230 1.75293132 1.75297636
1.75303014 1.76569480 1.76581616 1.76584953
1.76591652 1.76595269 1.76599363 1.76603707
1.76604289 1.76612623 1.76632028 1.76635247
1.76637299 1.76638738 1.76659531 1.76662646
1.76666636 1.76683798 1.76686612 1.76688901
1.76697790 1.76703155 1.76765355 1.76767420
1.76768551 1.77497000 1.77501759 1.77503607
1.77505175 1.77506349 1.77529681 1.77539130
1.77541801 1.77544453 1.77544932 1.77548161
1.77552481 1.77559776 1.77576432 1.77579072
1.77580249 1.77585179 1.77585323 1.77586052
1.77591136 1.77592368 1.77697341 1.77703092
1.77705416 1.78690091 1.78696074 1.78704327
1.78706045 1.78710214 1.78739298 1.78739784
1.78741071 1.78752975 1.78754811 1.78756304
1.78759020 1.78763488 1.78764377 1.78779065
1.78782555 1.78784442 1.78786503 1.78790478
1.78791460 1.78795170 1.78820969 1.78823253
1.78825291 1.79182370 1.79287443 1.79287886
1.79288669 1.79327058 1.79327610 1.79330338
1.79333827 1.79334602 1.79335143 1.79336364
1.79338190 1.80546206 1.80554814 1.80557402
1.80558287 1.80561448 1.80595528 1.80607296
1.80610089 1.80611835 1.80613591 1.80615149
1.80616832 1.80617423 1.80619690 1.80620482
1.80623937 1.80627863 1.80630005 1.80633532
1.80637217 1.80638033 1.80680896 1.80683803
1.80684588 1.80955647 1.80958047 1.80961297
1.80963628 1.80965783 1.80970689 1.80978221
1.80979557 1.80983268 1.81002767 1.81006416
1.81010254 1.82549431 1.82552681 1.82554944
1.82580876 1.82585727 1.82587127 1.82600919
1.82603639 1.82605075 1.82606706 1.82606966
1.82608751 1.92814687 1.92817536 1.92819332
1.92821372 1.92824570 1.92825323 1.92841487
1.92842598 1.92845764 1.92895387 1.92898443
1.92903246 1.95716752 1.95729487 1.95741310
1.95798292 1.95808837 1.95810436 1.95815055
1.95818795 1.95826594 1.95869543 1.95872850
1.95875458 1.95880024 1.95883254 1.95890085
1.95901064 1.95907216 1.95927172 3.14804055
3.34008723 3.35867005 3.35868418 3.35869413
3.35918194 3.35918621 3.36832951 3.37327979
3.37331884 3.37336039 3.37437574 3.37443956
3.37449453 3.37456856 3.37585489 3.37588078
3.37590320 3.37591802 3.37595509 3.37596806
3.37599294 3.37601607 3.37603762 3.37605423
3.37606290 3.37607034 3.38076311 3.38267583
3.38270317 3.38275061 3.38738882 3.38744992
3.38747834 3.38750281 3.39131957 3.39133399
3.39139731 3.39149925 3.39212665 3.39221535
3.39240912 3.39243057 3.39246403 3.39249177
3.39251105 3.39252785 3.39271623 3.39273624
3.39277543 3.39278228 3.39280469 3.39281163
3.39282429 3.39283251 3.39370075 3.39414440
3.39416872 3.39418481 3.39451198 3.39454773
3.39474500 3.39480060 3.39481174 3.39482025
3.39504503 3.39506005 3.39506951 3.39518452
3.39521426 3.39523566 3.39533290 3.39537006
3.39541135 3.39542266 3.39544202 3.39549793
3.39550921 3.39554620 3.39561941 3.39563362
3.39563993 3.39569895 3.39580393 3.39582477
3.39582641 3.39585910 3.39587988 3.39589203
3.39590615 3.39591121 3.39592639 3.39594193
3.39595711 3.39596849 3.39601724 3.39603394
3.39606053 3.39608511 3.39609396 3.39611167
3.39611817 3.39613826 3.39615158 3.39616017
3.39616665 3.39617820 3.39618418 3.39619563
3.39897706 3.39906809 3.39910344 3.39911240
3.39974823 3.39976226 3.39977090 3.39979802
3.39980259 3.39981637 3.39982718 3.39985033
3.40108379 3.40161627 3.40173456 3.40178034
3.40471766 3.40677442 3.40681191 3.40682027
3.40683196 3.40704402 3.40706982 3.40707912
3.40755624 3.40757347 3.40769162 3.40771736
3.40775077 3.40781410 3.40787910 3.40791771
3.40798496 3.40822203 3.40824047 3.40828544
3.40831764 3.40833194 3.40836059 3.40842860
3.40844640 3.40845730 3.40848099 3.40857638
3.40859822 3.40863037 3.40866214 3.40958669
3.40962871 3.40963694 3.40971173 3.40975814
3.40986470 3.40990648 3.40992275 3.41007938
3.41022038 3.41023340 3.41024000 3.41047515
3.41050250 3.41053107 3.41054391 3.41055999
3.41060941 3.41076046 3.41078519 3.41080452
3.41082864 3.41086177 3.41086874 3.41089876
3.41093195 3.41094785 3.41102180 3.41104892
3.41107411 3.41110233 3.41110696 3.41111117
3.41111921 3.41113218 3.41115307 3.41124990
3.41126674 3.41126874 3.41128435 3.41128773
3.41128875 3.41130795 3.41131796 3.41133517
3.41135045 3.41135774 3.41137786 3.41140231
3.41141591 3.41143253 3.41143831 3.41148041
3.41148176 3.41149303 3.41175377 3.41178835
3.41179492 3.41181883 3.41183897 3.41184471
3.41187026 3.41187669 3.41189267 3.41191501
3.41193016 3.41195276 3.41203300 3.41208921
3.41212207 3.41213358 3.41215810 3.41217600
3.41252403 3.41254719 3.41255771 3.41256671
3.41256982 3.41257327 3.41259308 3.41259699
3.41261859 3.41262493 3.41264556 3.41265498
3.41269531 3.41270052 3.41271972 3.41272312
3.41272841 3.41275664 3.41306100 3.41325466
3.41327803 3.41330553 3.41355938 3.41358184
3.41361516 3.41363846 3.41367301 3.41368461
3.41427388 3.41427830 3.41430474 3.41433763
3.41448588 3.41449889 3.41451408 3.41463337
3.41470193 3.41501611 3.41503076 3.41506039
3.41507373 3.41512296 3.41513309 3.41515529
3.41516693 3.41519492 3.41522522 3.41524982
3.41525850 3.41527447 3.41530567 3.41532199
3.41551740 3.41561228 3.41571046 3.41574839
3.41575086 3.41576474 3.41577947 3.41582205
3.41619332 3.41622345 3.41624510 3.41627638
3.41629532 3.41634009 3.41634489 3.41636962
3.41642630 3.41645674 3.41651402 3.41652259
3.41652800 3.41655293 3.41657345 3.41657605
3.41661429 3.41663137 3.41669504 3.41670893
3.41671887 3.41672320 3.41675438 3.41677223
3.41680242 3.41681318 3.41683122 3.41684754
3.41686049 3.41689845 3.41717123 3.41723257
3.41725796 3.41727631 3.41741655 3.41741894
3.41747330 3.41748681 3.41751040 3.41778190
3.41779988 3.41782711 3.41834988 3.41838018
3.41838791 3.41846674 3.41850616 3.41850646
3.41853147 3.41856652 3.41857170 3.41858351
3.41859472 3.41860202 3.41860778 3.41861524
3.41862120 3.41863441 3.41865831 3.41877992
3.41879677 3.41882486 3.41882820 3.41883253
3.41885732 3.41886910 3.41887887 3.41891111
3.41894953 3.41898539 3.41900720 3.41902274
3.41909874 3.41912870 3.41914720 3.41918524
3.41919485 3.41920707 3.41925120 3.41926519
3.41928453 3.41936712 3.41940218 3.41940488
3.41941090 3.41941380 3.41943745 3.41946846
3.41948256 3.41949678 3.41950987 3.41952486
3.41954008 3.41954892 3.41955639 3.41962322
3.41974329 3.41975745 3.41977030 3.41988853
3.41989764 3.41991174 3.41992864 3.41995265
3.41996558 3.41997854 3.41998743 3.41999451
3.42000573 3.42005601 3.42011283 3.42013292
3.42015066 3.42019216 3.42022633 3.42025275
3.42026008 3.42026403 3.42027270 3.42030377
3.42042170 3.42043754 3.42044848 3.42046625
3.42047490 3.42048702 3.42048910 3.42050839
3.42051831 3.42053997 3.42054677 3.42054939
3.42066367 3.42067693 3.42069351 3.42070380
3.42072568 3.42073638 3.42115481 3.42122408
3.42123558 3.42124580 3.42127215 3.42129480
3.42130599 3.42132809 3.42135011 3.42136485
3.42138521 3.42142243 3.42164082 3.42166011
3.42167259 3.42168815 3.42169591 3.42177919
3.42181263 3.42182137 3.42186385 3.42188229
3.42190776 3.42192266 3.42197302 3.42201330
3.42204396 3.42205672 3.42207550 3.42209169
3.42230746 3.42233065 3.42234133 3.42234810
3.42236357 3.42236633 3.42237812 3.42237999
3.42239090 3.42239153 3.42240668 3.42241540
3.42241855 3.42242740 3.42243163 3.42243511
3.42244489 3.42244785 3.42245118 3.42246106
3.42246712 3.42247441 3.42248436 3.42248602
3.42249109 3.42249227 3.42250433 3.42250953
3.42251695 3.42252768 3.42254147 3.42254546
3.42255501 3.42255915 3.42256584 3.42258401
3.42285468 3.42285951 3.42286717 3.42287899
3.42288547 3.42290700 3.42291687 3.42292369
3.42293518 3.42295272 3.42296565 3.42297130
3.42351475 3.42354839 3.42355859 3.42356921
3.42359547 3.42362289 3.47498949
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21515303 0.21620162 0.21626051 0.21627303
0.21642182 0.21649473 0.21990577 0.22016241
0.22033962 0.22036409 0.22038064 0.22043840
0.23344877 0.23512075 0.23513080 0.23513932
0.23559789 0.23561575 0.23671987 0.23781653
0.23783059 0.23786472 0.23809590 0.23810462
0.23831257 0.23833120 0.23833887 0.23842225
0.23843846 0.23845750 0.24446826 0.24849607
0.24850676 0.24853496 0.24957589 0.24959796
0.24961284 0.24975293 0.24979606 0.24989989
0.25019415 0.25020544 0.25021170 0.25021668
0.25025881 0.25026213 0.25030454 0.25030775
0.25031415 0.25032020 0.25032761 0.25034977
0.25036751 0.25038140 0.25038927 0.25040748
0.25042774 0.25043785 0.25270861 0.25286775
0.25287984 0.25288544 0.25290913 0.25293215
0.26011106 0.26281389 0.26290727 0.26293718
0.26497702 0.26505770 0.26551066 0.26552849
0.26554981 0.26595737 0.26598623 0.26600249
0.26608702 0.26609133 0.26611958 0.26612502
0.26616993 0.26617215 0.26642727 0.26644946
0.26645526 0.26645986 0.26647073 0.26647340
0.26651353 0.26703330 0.26705857 0.26706974
0.26729797 0.26761993 0.26764290 0.26764872
0.26769188 0.26772804 0.26780298 0.26783290
0.26784876 0.26787228 0.26790362 0.26790627
0.26790654 0.26791855 0.26795094 0.26797085
0.26797715 0.26797773 0.26806474 0.26807940
0.26809042 0.26809780 0.26812176 0.26815353
0.26816118 0.26816865 0.26817136 0.26821742
0.26823276 0.26824048 0.26825089 0.26825909
0.26827690 0.26829740 0.27346027 0.27532178
0.27535194 0.27537138 0.27664249 0.27665900
0.27666966 0.27669241 0.27683248 0.27685131
0.27697731 0.27698709 0.27699102 0.27704784
0.27706343 0.27706659 0.27707119 0.27708219
0.27708629 0.27712507 0.27713970 0.27717995
0.27718771 0.27720486 0.27875687 0.27926894
0.27930953 0.27934380 0.28004683 0.28007592
0.28008955 0.28020051 0.28023010 0.28024093
0.28025573 0.28026143 0.28026994 0.28029260
0.28030801 0.28047579 0.28049551 0.28050574
0.28051455 0.28052531 0.28053078 0.28056289
0.28056752 0.28057034 0.28302021 0.28303357
0.28304327 0.28353202 0.28385538 0.28387498
0.28414071 0.28414774 0.28417199 0.28425852
0.28426781 0.28427238 0.28428227 0.28430215
0.28431647 0.28433711 0.28434801 0.28435481
0.28436229 0.28437351 0.28437701 0.28438318
0.28438930 0.28439884 0.28440757 0.28443407
0.28444062 0.28447409 0.28449010 0.28452021
0.28459747 0.28461133 0.28461582 0.28462423
0.28463386 0.28463669 0.28783706 0.28784649
0.28786863 0.29350046 0.29430576 0.29433429
0.29434049 0.29481747 0.29484520 0.29527358
0.29527892 0.29528771 0.29542997 0.29543781
0.29544395 0.29544807 0.29545019 0.29546158
0.29554633 0.29555091 0.29556849 0.29580275
0.29581374 0.29582071 0.29582488 0.29582752
0.29583955 0.29912063 0.29922596 0.29925434
0.29928054 0.30023915 0.30027299 0.30030634
0.30032931 0.30033107 0.30051343 0.30051738
0.30052010 0.30053152 0.30055243 0.30056147
0.30071514 0.30072335 0.30073132 0.30073889
0.30081693 0.30083192 0.30083759 0.30085070
0.30086179 0.30356742 0.30376332 0.30378979
0.30380118 0.30535670 0.30536855 0.30537039
0.30561389 0.30561910 0.30562478 0.30569334
0.30570639 0.30658912 0.30670077 0.30671892
0.30672220 0.30715884 0.30716762 0.30718545
0.30727660 0.30729175 0.30736357 0.30737804
0.30738844 0.30740607 0.30741525 0.30742381
0.30745643 0.30747729 0.30748316 0.30748395
0.30749835 0.30756540 0.30758684 0.30759828
0.30761415 0.30828420 0.30828727 0.30829122
0.30877867 0.30879147 0.30900591 0.30901380
0.30902206 0.30925985 0.30926279 0.30927035
0.30943482 0.31070100 0.31071845 0.31072027
0.31107313 0.31109583 0.31115898 0.31126287
0.31129023 0.31130308 0.31131879 0.31131985
0.31133344 0.31134660 0.31134995 0.31135675
0.31144287 0.31147209 0.31147644 0.31149805
0.31152376 0.31158396 0.31159671 0.31161922
0.31163249 0.31643608 0.31644279 0.31645204
0.31682751 0.31713766 0.31714325 0.31715050
0.31735291 0.31768838 0.31769148 0.31770360
0.31771814 0.31772239 0.31772819 0.31772923
0.31773752 0.31778028 0.31778904 0.31800448
0.31800741 0.31802648 0.31807116 0.31808580
0.31811736 0.31813140 0.31814426 0.31893036
0.32231453 0.32233247 0.32233479 0.32344431
0.32344913 0.32345199 0.32346135 0.32346445
0.32347591 0.32348237 0.32348867 0.32355013
0.32356780 0.32361563 0.32362176 0.32364026
0.32620835 0.32680616 0.32681256 0.32684628
0.32797605 0.32798851 0.32799398 0.32808378
0.32808914 0.32809363 0.32811115 0.32812211
0.32812779 0.32813173 0.32814042 0.32829394
0.32830485 0.32830823 0.32831214 0.32831716
0.32832245 0.32832838 0.32834159 0.32835080
0.32931409 0.32932582 0.32933246 0.32953418
0.32956063 0.32962166 0.32963407 0.32964859
0.32965043 0.32965870 0.32966799 0.32970425
0.32975620 0.32976684 0.32978457 0.32978940
0.32979968 0.32980820 0.32982543 0.32982961
0.32984254 0.32985187 0.32986104 0.32987336
0.32988032 0.32988916 0.32990300 0.33016770
0.33017164 0.33017964 0.33041301 0.33041736
0.33042391 0.33053989 0.33054154 0.33055582
0.33707952 0.33709583 0.33711605 0.33778486
0.33791444 0.33794644 0.33802316 0.33803605
0.33805762 0.33831707 0.33833332 0.33834385
0.33834809 0.33835615 0.33839142 0.33841194
0.33841581 0.33842026 0.33844004 0.33847482
0.33848108 0.33869399 0.33869777 0.33870857
0.33872854 0.33956146 0.33956224 0.33956783
0.33986999 0.33987654 0.33988204 0.34002230
0.34002605 0.34003044 0.34003968 0.34004663
0.34006495 0.34006921 0.34007991 0.34017803
0.34018527 0.34021878 0.34022995 0.34023195
0.34031629 0.34032003 0.34032193 0.34035444
0.35101603 0.35103583 0.35105696 0.35136844
0.35160457 0.35161480 0.35162119 0.35164694
0.35166121 0.35173049 0.35174537 0.35176454
0.35436244 0.35436471 0.35439379 0.35482589
0.35484710 0.35485101 0.35488111 0.35489501
0.35493410 0.35493652 0.35495194 0.35496263
0.35630879 0.35694208 0.35695831 0.35696808
0.35757526 0.35758877 0.35775056 0.35776858
0.35777548 0.35791498 0.35793220 0.35793412
0.35793959 0.35794373 0.35795056 0.35812634
0.35813209 0.35813852 0.35822338 0.35823257
0.35830790 0.35831839 0.35833260 0.35834500
0.35870075 0.35957927 0.35959025 0.35961103
0.36029563 0.36030552 0.36031932 0.36036197
0.36039789 0.36042539 0.36042819 0.36044874
0.36056123 0.36057500 0.36057898 0.36059122
0.36060113 0.36061224 0.36061267 0.36062368
0.36073226 0.36074355 0.36081610 0.36084013
0.36086047 0.36087065 0.36087711 0.36088885
0.36090757 0.36090990 0.36318275 0.36320088
0.36320481 0.36345871 0.36369873 0.36372617
0.36372771 0.36373793 0.36376254 0.36381660
0.36383930 0.36386100 0.36397203 0.36397721
0.36398260 0.36399062 0.36399951 0.36402466
0.36403056 0.36404339 0.36408621 0.36408714
0.36409190 0.36410469 0.36550775 0.36561355
0.36562580 0.36562933 0.36578669 0.36578986
0.36579497 0.36580411 0.36580495 0.36581887
0.36582123 0.36582972 0.36592299 0.36592862
0.36593115 0.36599532 0.36600373 0.36601052
0.36601594 0.36602255 0.36602340 0.36603250
0.36603761 0.36605992 0.37143528 0.37144584
0.37145716 0.37185089 0.37185877 0.37190347
0.37191088 0.37192087 0.37198114 0.37198541
0.37200309 0.37204157 0.38253838 0.38301789
0.38304134 0.38304343 0.38390159 0.38390485
0.38392192 0.38395265 0.38396111 0.38405198
0.38405979 0.38407323 0.38485454 0.38486982
0.38488467 0.38518681 0.38522133 0.38523156
0.38524603 0.38534169 0.38534936 0.38536614
0.38538084 0.38538903 0.39328135 0.39355783
0.39356259 0.39356886 0.39506249 0.39506847
0.39506948 0.39508033 0.39508376 0.39508798
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1.62686010 1.64576193 1.64578482 1.64582880
1.64585977 1.64590456 1.64615145 1.64617765
1.64620721 1.64644788 1.64649322 1.64651167
1.64654166 1.64654801 1.64663976 1.64664568
1.64668694 1.64670571 1.64676506 1.64679392
1.64682451 1.64695970 1.64697940 1.64701245
1.64705888 1.65523308 1.65526196 1.65529409
1.65562532 1.65563868 1.65587854 1.65589302
1.65590510 1.65604868 1.65608789 1.65609065
1.65612859 1.66386010 1.66388125 1.66413175
1.66415103 1.66417824 1.66419255 1.66422255
1.66423459 1.66425397 1.66431654 1.66433478
1.66439688 1.66529660 1.66530763 1.66536099
1.66546719 1.66546933 1.66550002 1.66563601
1.66565157 1.66567308 1.66577871 1.66582819
1.66584709 1.68717634 1.68719009 1.68724047
1.68733050 1.68734032 1.68759929 1.70409467
1.70414700 1.70509554 1.70523866 1.70526416
1.70528323 1.70530117 1.70531267 1.70535633
1.70568383 1.70571708 1.70580473 1.70584019
1.70586000 1.70586194 1.70588187 1.70588484
1.70590977 1.70591754 1.70593427 1.70596406
1.70603067 1.70604617 1.70605639 1.70835926
1.70837193 1.70839289 1.70840441 1.70843109
1.70849429 1.70850972 1.70853092 1.70855004
1.70855266 1.70859765 1.70862686 1.70876227
1.70877928 1.70879758 1.70881915 1.70882840
1.70896758 1.70900352 1.70902226 1.70907658
1.70910265 1.70917591 1.70919303 1.71012887
1.71014082 1.71020925 1.71796776 1.71798645
1.71801039 1.71860399 1.71862442 1.71872429
1.71875537 1.71879129 1.71902088 1.71919992
1.71927957 1.71928980 1.71929886 1.71935130
1.71937200 1.71937695 1.71937901 1.71939790
1.71941626 1.71943596 1.71944371 1.72011828
1.72013389 1.72017586 1.73292980 1.73295504
1.73297666 1.73297856 1.73299252 1.73318464
1.73320503 1.73321814 1.73334404 1.73337388
1.73339257 1.73353629 1.73355472 1.73357806
1.73362878 1.73363753 1.74710038 1.74931261
1.74934619 1.74942797 1.74943738 1.74949496
1.74952466 1.75033432 1.75039962 1.75049222
1.75050882 1.75055905 1.75068409 1.75074532
1.75077319 1.75082312 1.75127727 1.75132882
1.75139444 1.75142033 1.75155909 1.75162645
1.75163635 1.75166798 1.75169743 1.75171734
1.75172694 1.75175716 1.75180378 1.75181870
1.75184016 1.75185291 1.75186193 1.75186846
1.75191080 1.75192272 1.75195917 1.75198264
1.75199556 1.75200581 1.75204501 1.75206253
1.75207928 1.75264447 1.75270054 1.75307815
1.75312027 1.75317930 1.76581161 1.76593753
1.76597203 1.76603350 1.76607298 1.76610764
1.76615651 1.76620620 1.76625795 1.76644621
1.76646634 1.76649074 1.76652354 1.76672559
1.76674781 1.76677580 1.76696273 1.76697707
1.76699497 1.76708586 1.76712928 1.76779866
1.76782732 1.76785817 1.77509961 1.77513333
1.77515066 1.77516222 1.77516729 1.77539761
1.77551812 1.77552972 1.77554609 1.77557509
1.77560682 1.77564962 1.77573649 1.77586272
1.77589197 1.77592076 1.77596434 1.77597309
1.77601302 1.77603001 1.77604358 1.77712776
1.77716088 1.77719882 1.78700902 1.78707632
1.78716292 1.78717725 1.78722473 1.78748676
1.78749009 1.78750945 1.78761810 1.78763694
1.78765570 1.78769246 1.78773273 1.78775472
1.78788760 1.78793858 1.78795669 1.78796650
1.78800990 1.78802948 1.78805579 1.78832483
1.78835053 1.78838115 1.79193857 1.79298919
1.79299429 1.79300051 1.79337519 1.79338368
1.79341005 1.79345207 1.79345706 1.79346234
1.79347663 1.79349266 1.80557434 1.80566030
1.80568857 1.80569721 1.80572893 1.80606455
1.80617703 1.80621696 1.80623756 1.80624706
1.80627411 1.80628375 1.80629289 1.80630868
1.80631033 1.80634920 1.80639266 1.80641792
1.80644779 1.80647916 1.80648929 1.80693908
1.80696180 1.80697658 1.80961961 1.80965167
1.80970827 1.80976771 1.80978172 1.80984710
1.80988500 1.80990414 1.80995414 1.81015902
1.81019004 1.81027182 1.82559009 1.82562642
1.82564604 1.82590021 1.82594319 1.82596262
1.82610288 1.82613119 1.82615188 1.82615517
1.82616355 1.82619337 1.92824783 1.92828132
1.92829651 1.92831632 1.92834944 1.92835201
1.92852115 1.92852960 1.92855794 1.92905943
1.92908981 1.92913574 1.95726004 1.95740111
1.95752206 1.95806020 1.95819684 1.95821302
1.95827509 1.95832412 1.95841535 1.95878856
1.95881754 1.95887283 1.95890478 1.95894823
1.95902478 1.95915144 1.95921030 1.95943568
3.14813747 3.34017428 3.35869014 3.35870500
3.35871531 3.35920139 3.35920533 3.36835974
3.37329950 3.37334152 3.37338438 3.37439354
3.37446058 3.37451660 3.37459154 3.37586908
3.37589479 3.37591797 3.37593286 3.37597216
3.37598579 3.37601070 3.37603613 3.37605915
3.37607451 3.37608419 3.37609225 3.38079190
3.38269712 3.38272434 3.38277519 3.38740898
3.38747963 3.38750724 3.38753553 3.39133347
3.39134992 3.39141634 3.39152549 3.39214188
3.39223825 3.39242886 3.39245098 3.39248394
3.39251642 3.39253383 3.39255147 3.39273043
3.39274946 3.39279250 3.39279599 3.39282355
3.39283187 3.39284783 3.39285572 3.39372547
3.39416080 3.39418868 3.39420356 3.39452792
3.39456652 3.39475849 3.39481898 3.39482896
3.39483884 3.39506006 3.39507613 3.39508632
3.39520151 3.39523258 3.39525583 3.39535327
3.39539146 3.39543235 3.39544399 3.39546230
3.39551427 3.39552182 3.39556474 3.39563670
3.39565359 3.39566103 3.39571106 3.39582117
3.39584316 3.39584560 3.39587509 3.39589535
3.39590748 3.39592366 3.39592895 3.39594490
3.39595976 3.39597553 3.39598798 3.39603444
3.39605093 3.39608214 3.39610572 3.39611623
3.39613001 3.39613701 3.39615518 3.39616799
3.39618123 3.39618431 3.39619872 3.39620535
3.39621837 3.39899991 3.39908931 3.39912452
3.39913255 3.39976766 3.39978056 3.39978816
3.39981780 3.39982088 3.39983400 3.39984462
3.39986727 3.40110482 3.40163538 3.40176026
3.40180531 3.40473535 3.40679158 3.40682917
3.40684092 3.40685087 3.40705858 3.40708518
3.40709433 3.40757351 3.40759100 3.40770664
3.40773461 3.40777360 3.40782947 3.40790116
3.40793399 3.40800688 3.40823705 3.40825776
3.40830629 3.40833485 3.40834856 3.40838617
3.40845033 3.40846885 3.40847775 3.40850318
3.40859436 3.40861776 3.40865168 3.40867536
3.40960274 3.40964570 3.40965554 3.40972529
3.40977667 3.40988126 3.40992449 3.40994433
3.41009857 3.41023242 3.41024974 3.41025424
3.41049063 3.41052207 3.41055190 3.41055946
3.41057945 3.41063425 3.41077745 3.41080321
3.41082775 3.41084391 3.41088044 3.41088851
3.41091383 3.41095244 3.41097257 3.41104069
3.41106457 3.41109308 3.41112166 3.41112633
3.41113127 3.41113953 3.41115602 3.41117360
3.41126701 3.41128056 3.41128455 3.41130260
3.41130336 3.41130662 3.41132350 3.41133571
3.41135363 3.41136436 3.41137305 3.41139394
3.41141850 3.41143839 3.41145230 3.41146337
3.41149796 3.41149877 3.41150978 3.41176823
3.41180454 3.41181104 3.41183663 3.41185712
3.41186220 3.41188897 3.41189487 3.41191273
3.41193563 3.41195104 3.41197191 3.41205279
3.41210537 3.41213800 3.41215306 3.41217765
3.41219213 3.41253787 3.41256429 3.41257457
3.41258219 3.41258587 3.41258937 3.41261135
3.41261340 3.41263713 3.41264342 3.41266465
3.41267753 3.41271084 3.41271405 3.41273611
3.41274083 3.41274904 3.41278066 3.41308085
3.41327291 3.41330089 3.41332692 3.41357518
3.41359573 3.41363264 3.41365561 3.41369022
3.41370943 3.41428974 3.41429510 3.41432069
3.41435734 3.41450183 3.41451465 3.41453019
3.41464375 3.41472453 3.41503560 3.41505062
3.41508177 3.41509838 3.41514120 3.41515154
3.41518105 3.41519018 3.41521092 3.41524257
3.41526864 3.41527786 3.41529034 3.41532441
3.41534964 3.41553111 3.41563275 3.41572767
3.41576544 3.41576970 3.41578305 3.41579981
3.41584167 3.41620941 3.41624223 3.41626606
3.41629100 3.41631273 3.41636152 3.41636410
3.41638675 3.41644424 3.41647750 3.41653522
3.41654286 3.41654500 3.41657452 3.41659346
3.41659742 3.41663276 3.41664959 3.41671068
3.41672175 3.41673371 3.41674353 3.41677275
3.41679000 3.41681718 3.41682934 3.41684435
3.41686316 3.41688017 3.41691318 3.41718909
3.41724837 3.41727541 3.41729926 3.41742975
3.41743311 3.41749584 3.41750515 3.41753380
3.41780328 3.41781833 3.41785078 3.41836531
3.41839484 3.41840726 3.41848228 3.41852370
3.41852652 3.41854912 3.41858480 3.41858747
3.41860120 3.41860922 3.41862038 3.41862793
3.41863472 3.41863993 3.41865352 3.41867551
3.41879626 3.41881216 3.41884214 3.41884865
3.41885168 3.41887533 3.41888837 3.41889786
3.41893320 3.41896388 3.41900460 3.41902041
3.41904084 3.41911941 3.41914768 3.41916750
3.41920345 3.41921281 3.41922751 3.41926607
3.41928175 3.41930434 3.41938274 3.41941800
3.41942203 3.41942625 3.41943307 3.41945264
3.41948814 3.41950557 3.41952114 3.41952673
3.41954193 3.41955932 3.41956794 3.41957674
3.41963686 3.41976372 3.41977323 3.41979107
3.41990104 3.41991128 3.41992723 3.41994509
3.41996786 3.41998462 3.41999590 3.42000427
3.42001301 3.42002085 3.42007512 3.42012799
3.42015196 3.42017149 3.42020998 3.42024167
3.42027095 3.42027824 3.42028112 3.42029131
3.42032027 3.42043934 3.42045279 3.42046277
3.42048321 3.42049155 3.42049902 3.42050621
3.42052522 3.42053868 3.42055930 3.42056674
3.42056847 3.42067851 3.42069508 3.42071055
3.42072131 3.42074712 3.42075570 3.42117178
3.42123935 3.42125332 3.42126831 3.42128465
3.42131032 3.42132666 3.42134427 3.42136643
3.42138543 3.42140319 3.42144337 3.42165559
3.42167539 3.42169015 3.42170673 3.42171329
3.42179736 3.42183125 3.42184380 3.42187845
3.42189677 3.42192381 3.42193361 3.42199109
3.42203102 3.42206154 3.42207685 3.42209830
3.42210926 3.42232108 3.42234514 3.42235519
3.42236272 3.42237698 3.42238195 3.42239290
3.42239713 3.42240685 3.42241024 3.42242130
3.42243239 3.42243438 3.42244478 3.42244694
3.42245533 3.42246093 3.42246691 3.42247212
3.42247741 3.42248514 3.42249156 3.42249973
3.42250488 3.42250977 3.42251420 3.42252034
3.42252727 3.42253648 3.42254509 3.42255942
3.42256203 3.42257763 3.42258227 3.42258456
3.42261429 3.42286677 3.42287297 3.42288156
3.42289596 3.42290224 3.42292051 3.42293802
3.42294009 3.42295421 3.42297804 3.42298433
3.42300220 3.42352401 3.42356320 3.42357332
3.42358667 3.42361242 3.42365730 3.47526512
HOMO - LUMO gap [eV] : -0.014213
HOMO - LUMO gap [eV] : 0.627655
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.062691595524484
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002869 -2018.0563186439 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00002231 -2018.0578087469 -1.49E-03
3 OT DIIS 0.15E+00 2.5 0.00000978 -2018.0601358886 -2.33E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996293 -0.0000003707
Total charge density on r-space grids: -0.0000003705
Total charge density g-space grids: -0.0000003705
Overlap energy of the core charge distribution: 0.00000000339714
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78082665728994
Hartree energy: 2749.50143407092037
Exchange-correlation energy: -617.10740585330109
Total energy: -2018.06013588861038
outer SCF iter = 1 RMS gradient = 0.98E-05 energy = -2018.0601358886
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.2850099502
Ideal and single determinant S**2 : 0.750000 0.788822
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.483320 2.482880 0.033801 0.000440
2 Si 2 2.002541 2.000190 -0.002731 0.002350
3 Si 2 2.002338 1.999442 -0.001780 0.002897
4 Si 2 2.002696 2.000213 -0.002909 0.002483
5 Si 2 2.003052 2.000553 -0.003605 0.002499
6 Si 2 2.003277 1.999683 -0.002960 0.003594
7 Si 2 2.002532 2.000752 -0.003283 0.001780
8 Si 2 1.999813 1.998177 0.002009 0.001636
9 Si 2 2.002013 1.998229 -0.000242 0.003785
10 Si 2 2.000813 1.999342 -0.000155 0.001471
11 Si 2 2.000605 1.998805 0.000590 0.001800
12 Si 2 2.000996 1.999485 -0.000481 0.001511
13 Si 2 2.001638 1.998324 0.000037 0.003314
14 Si 2 2.002260 1.998244 -0.000504 0.004017
15 Si 2 2.002485 1.999161 -0.001646 0.003323
16 Si 2 2.000291 1.998416 0.001292 0.001875
17 Si 2 2.000952 1.999125 -0.000077 0.001828
18 Si 2 2.001324 1.999483 -0.000806 0.001841
19 Si 2 2.001043 1.998905 0.000052 0.002137
20 Si 2 2.001581 1.999507 -0.001087 0.002074
21 Si 2 2.000141 1.998807 0.001052 0.001335
22 Si 2 2.000756 1.999033 0.000211 0.001723
23 Si 2 2.001407 1.998897 -0.000304 0.002510
24 Si 2 2.000896 1.999756 -0.000652 0.001141
25 Si 2 2.000194 2.000305 -0.000499 -0.000112
26 Si 2 1.995034 1.983809 0.021157 0.011225
27 Si 2 2.000040 1.998221 0.001738 0.001819
28 Si 2 2.001237 1.998660 0.000103 0.002577
29 Si 2 2.002019 2.000669 -0.002687 0.001350
30 Si 2 2.001825 2.000502 -0.002327 0.001323
31 Si 2 2.000495 2.000157 -0.000652 0.000338
32 Si 2 2.000185 1.998847 0.000968 0.001338
33 Si 2 2.000132 1.999519 0.000349 0.000613
34 Si 2 2.001138 1.999802 -0.000940 0.001336
35 Si 2 2.000647 1.999059 0.000294 0.001588
36 Si 2 2.000781 1.999161 0.000058 0.001620
37 Si 2 2.001102 1.999325 -0.000426 0.001777
38 Si 2 2.001673 1.998558 -0.000231 0.003114
39 Si 2 2.000648 1.999889 -0.000538 0.000759
40 Si 2 2.000015 1.998830 0.001155 0.001185
41 Si 2 2.000975 1.997391 0.001634 0.003584
42 Si 2 2.001191 1.999578 -0.000769 0.001613
43 Si 2 2.000465 1.999240 0.000294 0.001225
44 Si 2 2.000798 1.999034 0.000169 0.001764
45 Si 2 2.001582 1.998210 0.000208 0.003372
46 Si 2 2.002133 1.998125 -0.000258 0.004008
47 Si 2 2.002246 1.998748 -0.000994 0.003497
48 Si 2 2.000359 1.998636 0.001006 0.001723
49 Si 2 2.000886 1.999023 0.000091 0.001864
50 Si 2 2.001179 1.999410 -0.000590 0.001769
51 Si 2 2.000852 1.999228 -0.000079 0.001624
52 Si 2 2.001587 1.998835 -0.000422 0.002752
53 Si 2 2.000496 1.998426 0.001079 0.002070
54 Si 2 2.000577 1.998903 0.000521 0.001674
55 Si 2 2.001552 1.999035 -0.000587 0.002517
56 Si 2 2.000573 1.999287 0.000140 0.001286
57 Si 2 1.999490 1.998904 0.001606 0.000586
58 Si 2 2.000964 2.000207 -0.001171 0.000757
59 Si 2 2.000280 1.999658 0.000063 0.000622
60 Si 2 2.000783 1.999577 -0.000360 0.001205
61 Si 2 2.000194 1.999755 0.000051 0.000439
62 Si 2 2.000196 1.999394 0.000411 0.000802
63 Si 2 2.000458 1.999967 -0.000425 0.000491
64 Si 2 2.000106 1.999704 0.000190 0.000403
65 Si 2 1.999898 1.999105 0.000997 0.000793
66 Si 2 2.001250 1.999956 -0.001206 0.001294
67 Si 2 2.000607 1.999274 0.000118 0.001333
68 Si 2 2.001373 1.999421 -0.000794 0.001952
69 Si 2 2.001001 1.999033 -0.000034 0.001968
70 Si 2 2.001046 1.998685 0.000269 0.002361
71 Si 2 2.000629 1.999566 -0.000196 0.001063
72 Si 2 2.000683 1.999215 0.000102 0.001468
73 Si 2 2.001333 1.998307 0.000360 0.003026
74 Si 2 2.001737 1.999208 -0.000945 0.002529
75 Si 2 2.000751 1.999369 -0.000120 0.001382
76 Si 2 2.001139 1.998921 -0.000061 0.002218
77 Si 2 2.001664 1.997976 0.000360 0.003688
78 Si 2 2.002270 1.998260 -0.000530 0.004010
79 Si 2 2.001714 1.998529 -0.000244 0.003185
80 Si 2 2.000602 1.998561 0.000837 0.002042
81 Si 2 2.001239 1.998868 -0.000107 0.002371
82 Si 2 2.001659 1.999565 -0.001224 0.002094
83 Si 2 2.001068 1.999028 -0.000096 0.002040
84 Si 2 2.001592 1.998969 -0.000561 0.002623
85 Si 2 2.000226 1.998686 0.001088 0.001540
86 Si 2 2.000959 1.998964 0.000077 0.001995
87 Si 2 2.001388 1.998525 0.000088 0.002863
88 Si 2 2.000763 1.998968 0.000269 0.001795
89 Si 2 2.000078 1.999744 0.000179 0.000334
90 Si 2 2.000864 2.000040 -0.000904 0.000825
91 Si 2 1.999980 1.999062 0.000958 0.000919
92 Si 2 2.001138 1.999310 -0.000448 0.001828
93 Si 2 2.000203 1.999502 0.000295 0.000702
94 Si 2 2.000387 1.999289 0.000324 0.001097
95 Si 2 2.000571 1.999551 -0.000122 0.001020
96 Si 2 2.000432 1.999537 0.000031 0.000895
97 Si 2 2.000119 1.999069 0.000812 0.001050
98 Si 2 2.001485 1.998581 -0.000066 0.002904
99 Si 2 2.000608 1.998088 0.001304 0.002520
100 Si 2 1.994849 1.983822 0.021330 0.011027
101 Si 2 2.003243 1.999908 -0.003151 0.003336
102 Si 2 2.001422 1.999118 -0.000541 0.002304
103 Si 2 2.002335 2.001084 -0.003419 0.001251
104 Si 2 2.000383 1.997540 0.002077 0.002842
105 Si 2 2.001475 1.996714 0.001811 0.004762
106 Si 2 2.001424 1.999418 -0.000841 0.002006
107 Si 2 2.001098 1.999485 -0.000584 0.001613
108 Si 2 2.001455 1.999673 -0.001128 0.001782
109 Si 2 2.001576 1.998241 0.000183 0.003335
110 Si 2 2.002206 1.998444 -0.000650 0.003762
111 Si 2 2.001720 1.998695 -0.000415 0.003025
112 Si 2 2.000630 1.998490 0.000880 0.002139
113 Si 2 2.001081 1.999055 -0.000135 0.002026
114 Si 2 2.001551 1.999205 -0.000755 0.002346
115 Si 2 2.001289 1.998583 0.000128 0.002706
116 Si 2 2.001553 1.999206 -0.000760 0.002347
117 Si 2 2.000122 1.998918 0.000960 0.001205
118 Si 2 2.001173 1.999181 -0.000355 0.001992
119 Si 2 2.001142 1.998387 0.000471 0.002755
120 Si 2 2.001097 1.999002 -0.000099 0.002095
121 Si 2 1.999536 1.998971 0.001493 0.000565
122 Si 2 2.002692 2.000333 -0.003025 0.002360
123 Si 2 2.000111 1.998310 0.001579 0.001801
124 Si 2 2.002947 2.000126 -0.003073 0.002821
125 Si 2 2.001887 2.000857 -0.002744 0.001030
126 Si 2 2.001151 1.999785 -0.000936 0.001366
127 Si 2 2.000886 1.999742 -0.000628 0.001144
128 Si 2 2.002251 2.000292 -0.002543 0.001959
129 Si 2 2.000436 2.000620 -0.001055 -0.000184
130 Si 2 2.000606 1.999468 -0.000074 0.001138
131 Si 2 2.000263 1.999513 0.000224 0.000749
132 Si 2 2.000732 1.999485 -0.000217 0.001247
133 Si 2 2.001690 2.000234 -0.001924 0.001456
134 Si 2 2.001036 1.998880 0.000085 0.002156
135 Si 2 2.000037 1.999347 0.000616 0.000690
136 Si 2 2.000068 1.999538 0.000395 0.000530
137 Si 2 2.001390 1.998347 0.000264 0.003043
138 Si 2 2.000678 1.999234 0.000088 0.001444
139 Si 2 2.000363 1.999352 0.000285 0.001011
140 Si 2 2.000386 1.999340 0.000274 0.001046
141 Si 2 2.001959 1.999418 -0.001378 0.002541
142 Si 2 2.001695 1.997972 0.000333 0.003723
143 Si 2 2.001745 1.998522 -0.000268 0.003223
144 Si 2 2.000398 1.999378 0.000224 0.001019
145 Si 2 2.000952 1.999872 -0.000825 0.001080
146 Si 2 2.000273 1.999137 0.000590 0.001136
147 Si 2 2.000970 1.999317 -0.000287 0.001653
148 Si 2 2.001015 1.999590 -0.000606 0.001425
149 Si 2 2.000341 1.999903 -0.000244 0.000437
150 Si 2 2.000378 1.998489 0.001133 0.001889
151 Si 2 2.001260 1.999062 -0.000322 0.002198
152 Si 2 2.000489 1.999978 -0.000466 0.000511
153 Si 2 1.999491 1.999940 0.000569 -0.000449
154 Si 2 2.000227 1.999902 -0.000129 0.000324
155 Si 2 2.000151 1.999930 -0.000082 0.000221
156 Si 2 2.000679 2.000275 -0.000955 0.000404
157 Si 2 2.000257 2.000670 -0.000927 -0.000413
158 Si 2 2.000216 1.999318 0.000466 0.000899
159 Si 2 2.000143 1.999916 -0.000059 0.000226
160 Si 2 2.000076 2.000455 -0.000531 -0.000379
161 Si 2 1.999878 1.999131 0.000990 0.000747
162 Si 2 2.000532 1.999748 -0.000280 0.000784
163 Si 2 2.000467 1.999777 -0.000244 0.000690
164 Si 2 2.000539 1.999171 0.000290 0.001369
165 Si 2 2.001289 1.999850 -0.001139 0.001439
166 Si 2 2.001002 1.998946 0.000052 0.002056
167 Si 2 2.000147 1.999212 0.000640 0.000935
168 Si 2 2.000146 1.999570 0.000284 0.000576
169 Si 2 2.001661 1.999162 -0.000824 0.002499
170 Si 2 2.000673 1.999536 -0.000210 0.001137
171 Si 2 2.000318 1.999780 -0.000097 0.000538
172 Si 2 2.000190 1.999003 0.000807 0.001186
173 Si 2 2.001963 1.999088 -0.001051 0.002875
174 Si 2 2.001719 1.998200 0.000081 0.003518
175 Si 2 2.001509 1.998569 -0.000078 0.002940
176 Si 2 2.000269 1.999332 0.000399 0.000937
177 Si 2 2.000739 1.999520 -0.000259 0.001219
178 Si 2 2.000625 1.999694 -0.000319 0.000931
179 Si 2 2.000817 1.999676 -0.000494 0.001141
180 Si 2 2.000814 1.999082 0.000104 0.001732
181 Si 2 2.000534 1.999622 -0.000156 0.000913
182 Si 2 2.000260 1.998788 0.000952 0.001472
183 Si 2 2.001246 1.999039 -0.000285 0.002207
184 Si 2 2.000291 1.999649 0.000060 0.000643
185 Si 2 1.999701 2.000385 -0.000086 -0.000684
186 Si 2 2.000100 1.999830 0.000070 0.000270
187 Si 2 2.000050 1.999952 -0.000002 0.000098
188 Si 2 2.000239 1.999738 0.000023 0.000501
189 Si 2 2.000272 2.000305 -0.000577 -0.000034
190 Si 2 2.000007 1.999466 0.000527 0.000540
191 Si 2 2.000119 2.000003 -0.000121 0.000116
192 Si 2 2.000012 1.999933 0.000055 0.000079
193 Si 2 2.000149 2.000101 -0.000250 0.000048
194 Si 2 2.000883 1.999827 -0.000711 0.001056
195 Si 2 2.000686 1.999623 -0.000310 0.001063
196 Si 2 2.000675 1.999098 0.000226 0.001577
197 Si 2 2.000795 1.999490 -0.000285 0.001305
198 Si 2 2.001178 1.999079 -0.000257 0.002099
199 Si 2 1.999929 1.999448 0.000624 0.000481
200 Si 2 2.000460 1.999387 0.000153 0.001072
201 Si 2 2.001509 1.999038 -0.000547 0.002470
202 Si 2 2.000920 1.999530 -0.000450 0.001390
203 Si 2 2.000593 1.999751 -0.000344 0.000842
204 Si 2 2.000558 1.999053 0.000390 0.001505
205 Si 2 2.001722 1.998888 -0.000609 0.002834
206 Si 2 2.001793 1.998272 -0.000065 0.003521
207 Si 2 2.001471 1.998433 0.000095 0.003038
208 Si 2 2.000596 1.999134 0.000271 0.001462
209 Si 2 2.001208 1.999362 -0.000570 0.001846
210 Si 2 2.000861 1.999752 -0.000614 0.001109
211 Si 2 2.000991 1.999707 -0.000698 0.001283
212 Si 2 2.001070 1.999017 -0.000086 0.002053
213 Si 2 2.000521 1.999519 -0.000040 0.001001
214 Si 2 2.000437 1.998786 0.000777 0.001651
215 Si 2 2.001105 1.998794 0.000101 0.002311
216 Si 2 2.000531 1.999539 -0.000070 0.000993
217 Si 2 2.000071 2.000283 -0.000353 -0.000212
218 Si 2 2.000438 2.000184 -0.000622 0.000254
219 Si 2 2.000154 1.999912 -0.000066 0.000241
220 Si 2 2.000419 1.999431 0.000150 0.000989
221 Si 2 2.000316 2.000049 -0.000365 0.000267
222 Si 2 2.000311 1.999524 0.000164 0.000787
223 Si 2 2.000162 1.999761 0.000077 0.000401
224 Si 2 2.000118 1.999981 -0.000099 0.000137
225 Si 2 1.999463 1.999532 0.001005 -0.000069
226 Si 2 2.001166 1.999930 -0.001096 0.001236
227 Si 2 2.000788 1.999585 -0.000372 0.001203
228 Si 2 2.001160 1.999668 -0.000828 0.001492
229 Si 2 2.000781 1.999769 -0.000550 0.001012
230 Si 2 2.001061 1.999231 -0.000292 0.001830
231 Si 2 2.000013 1.999335 0.000651 0.000678
232 Si 2 2.000571 1.999613 -0.000185 0.000958
233 Si 2 2.001297 1.999324 -0.000621 0.001973
234 Si 2 2.001076 1.999261 -0.000337 0.001815
235 Si 2 2.000796 1.999502 -0.000299 0.001294
236 Si 2 2.000818 1.999231 -0.000049 0.001587
237 Si 2 2.001547 1.999070 -0.000616 0.002477
238 Si 2 2.001798 1.998222 -0.000020 0.003576
239 Si 2 2.001342 1.998415 0.000243 0.002928
240 Si 2 2.000979 1.999128 -0.000107 0.001851
241 Si 2 2.001123 1.999670 -0.000793 0.001454
242 Si 2 2.000866 1.999184 -0.000050 0.001682
243 Si 2 2.001366 1.999321 -0.000687 0.002044
244 Si 2 2.001473 1.999283 -0.000755 0.002190
245 Si 2 2.000404 1.999808 -0.000212 0.000596
246 Si 2 2.000474 1.998815 0.000711 0.001658
247 Si 2 2.001205 1.998561 0.000235 0.002644
248 Si 2 2.000965 1.999745 -0.000711 0.001220
249 Si 2 2.000328 2.000618 -0.000947 -0.000290
250 Si 2 2.000340 1.999825 -0.000164 0.000515
251 Si 2 2.000220 1.999590 0.000190 0.000630
252 Si 2 2.000794 1.999657 -0.000451 0.001137
253 Si 2 2.000401 2.000456 -0.000857 -0.000055
254 Si 2 2.000505 1.999650 -0.000154 0.000855
255 Si 2 2.000144 1.999742 0.000114 0.000402
256 Si 2 2.000163 2.000232 -0.000395 -0.000069
257 Si 2 2.000253 2.000133 -0.000386 0.000119
258 Si 2 2.000551 1.999320 0.000129 0.001232
259 Si 2 2.000592 1.999327 0.000081 0.001265
260 Si 2 2.000513 1.999297 0.000191 0.001216
261 Si 2 2.001014 1.999321 -0.000335 0.001694
262 Si 2 2.001474 1.998953 -0.000427 0.002521
263 Si 2 2.000564 1.999506 -0.000070 0.001058
264 Si 2 2.000703 2.000124 -0.000827 0.000579
265 Si 2 2.001716 1.999119 -0.000835 0.002597
266 Si 2 2.000957 1.998656 0.000387 0.002301
267 Si 2 2.000185 1.998549 0.001266 0.001635
268 Si 2 2.000517 1.999439 0.000044 0.001078
269 Si 2 2.002094 1.998891 -0.000985 0.003203
270 Si 2 2.002204 1.998023 -0.000227 0.004181
271 Si 2 2.001896 1.998696 -0.000592 0.003200
272 Si 2 2.000615 1.999491 -0.000105 0.001124
273 Si 2 2.001234 1.999221 -0.000455 0.002013
274 Si 2 2.000823 1.999138 0.000040 0.001685
275 Si 2 2.000817 1.998883 0.000300 0.001935
276 Si 2 2.001041 1.998938 0.000021 0.002103
277 Si 2 2.000783 1.999586 -0.000369 0.001198
278 Si 2 2.000947 1.998560 0.000493 0.002388
279 Si 2 2.001798 1.999081 -0.000880 0.002717
280 Si 2 2.000478 1.999484 0.000037 0.000994
281 Si 2 2.000144 2.000296 -0.000440 -0.000152
282 Si 2 2.000052 1.999666 0.000282 0.000386
283 Si 2 2.000216 1.999522 0.000262 0.000693
284 Si 2 2.000007 1.998998 0.000995 0.001010
285 Si 2 2.000326 1.999866 -0.000192 0.000460
286 Si 2 2.000759 1.999424 -0.000183 0.001335
287 Si 2 2.000875 2.000001 -0.000876 0.000874
288 Si 2 1.999977 2.000006 0.000018 -0.000029
289 Si 2 2.000145 2.000122 -0.000267 0.000023
290 Si 2 2.000617 1.999297 0.000086 0.001319
291 Si 2 2.000417 1.999476 0.000107 0.000940
292 Si 2 2.000594 1.998942 0.000463 0.001652
293 Si 2 2.001290 1.999288 -0.000578 0.002002
294 Si 2 2.001191 1.998880 -0.000071 0.002311
295 Si 2 2.000434 1.999491 0.000075 0.000943
296 Si 2 2.000344 1.999544 0.000112 0.000800
297 Si 2 2.001429 1.998936 -0.000366 0.002493
298 Si 2 2.000723 1.998939 0.000338 0.001784
299 Si 2 2.000411 1.999494 0.000095 0.000917
300 Si 2 2.000372 1.999053 0.000575 0.001319
301 Si 2 2.002072 1.998808 -0.000881 0.003264
302 Si 2 2.001958 1.998229 -0.000187 0.003728
303 Si 2 2.001991 1.998507 -0.000498 0.003483
304 Si 2 2.000413 1.999255 0.000332 0.001158
305 Si 2 2.000921 1.998986 0.000093 0.001935
306 Si 2 2.000755 1.999337 -0.000092 0.001417
307 Si 2 2.000816 1.999379 -0.000194 0.001437
308 Si 2 2.000824 1.998904 0.000272 0.001920
309 Si 2 2.000777 1.999525 -0.000302 0.001252
310 Si 2 2.000852 1.998907 0.000241 0.001945
311 Si 2 2.001630 1.999164 -0.000794 0.002465
312 Si 2 2.000179 1.999299 0.000522 0.000879
313 Si 2 1.999827 2.000115 0.000058 -0.000288
314 Si 2 2.000377 1.999868 -0.000245 0.000510
315 Si 2 2.000188 1.999843 -0.000031 0.000344
316 Si 2 2.000147 1.999061 0.000792 0.001086
317 Si 2 2.000476 2.000020 -0.000495 0.000456
318 Si 2 2.000638 1.999554 -0.000192 0.001084
319 Si 2 2.000702 2.000037 -0.000739 0.000665
320 Si 2 1.999828 1.999587 0.000585 0.000241
321 Si 2 2.000574 1.999900 -0.000474 0.000673
322 Si 2 2.000813 1.999068 0.000118 0.001745
323 Si 2 2.000853 1.999570 -0.000424 0.001283
324 Si 2 2.000804 1.998816 0.000380 0.001989
325 Si 2 2.001034 1.998963 0.000003 0.002070
326 Si 2 2.001657 1.998955 -0.000613 0.002702
327 Si 2 2.000697 1.999116 0.000188 0.001581
328 Si 2 2.000603 1.999141 0.000255 0.001462
329 Si 2 2.001766 1.998883 -0.000649 0.002882
330 Si 2 2.000953 1.998829 0.000218 0.002124
331 Si 2 2.000659 1.999427 -0.000086 0.001232
332 Si 2 2.000683 1.998845 0.000471 0.001838
333 Si 2 2.001963 1.998468 -0.000431 0.003494
334 Si 2 2.002318 1.998154 -0.000471 0.004164
335 Si 2 2.002136 1.998368 -0.000504 0.003768
336 Si 2 2.000719 1.999047 0.000234 0.001673
337 Si 2 2.001222 1.999044 -0.000266 0.002179
338 Si 2 2.001015 1.999405 -0.000419 0.001610
339 Si 2 2.001126 1.999498 -0.000624 0.001629
340 Si 2 2.001159 1.998669 0.000171 0.002490
341 Si 2 2.000593 1.999325 0.000082 0.001268
342 Si 2 2.000900 1.998845 0.000255 0.002055
343 Si 2 2.001602 1.998782 -0.000384 0.002821
344 Si 2 2.000659 1.999185 0.000156 0.001474
345 Si 2 2.000190 2.000043 -0.000233 0.000148
346 Si 2 2.000778 1.999690 -0.000468 0.001087
347 Si 2 2.000475 2.000135 -0.000610 0.000340
348 Si 2 2.000431 1.999000 0.000569 0.001431
349 Si 2 2.000257 1.999607 0.000136 0.000650
350 Si 2 2.000820 1.999475 -0.000295 0.001345
351 Si 2 2.000479 1.999696 -0.000175 0.000783
352 Si 2 2.000215 1.999255 0.000530 0.000960
353 Si 2 2.000486 2.000165 -0.000651 0.000321
354 Si 2 2.000884 1.998732 0.000384 0.002152
355 Si 2 2.001075 1.998917 0.000008 0.002158
356 Si 2 2.000673 1.999035 0.000292 0.001638
357 Si 2 2.000659 1.998819 0.000522 0.001839
358 Si 2 2.002002 1.999089 -0.001091 0.002913
359 Si 2 2.000605 1.999323 0.000072 0.001282
360 Si 2 2.000965 1.999356 -0.000322 0.001609
361 Si 2 2.001836 1.999088 -0.000923 0.002748
362 Si 2 2.001230 1.998529 0.000241 0.002700
363 Si 2 2.000706 1.998685 0.000609 0.002021
364 Si 2 2.000951 1.999119 -0.000070 0.001833
365 Si 2 2.001843 1.998474 -0.000317 0.003369
366 Si 2 2.002517 1.998221 -0.000738 0.004295
367 Si 2 2.002299 1.998344 -0.000643 0.003955
368 Si 2 2.000999 1.999288 -0.000287 0.001712
369 Si 2 2.001312 1.999366 -0.000678 0.001946
370 Si 2 2.001193 1.999069 -0.000262 0.002125
371 Si 2 2.001234 1.999141 -0.000375 0.002093
372 Si 2 2.001574 1.998693 -0.000267 0.002881
373 Si 2 2.000544 1.999283 0.000173 0.001260
374 Si 2 2.000952 1.998859 0.000189 0.002092
375 Si 2 2.001517 1.998768 -0.000285 0.002749
376 Si 2 2.000882 1.999228 -0.000110 0.001653
377 Si 2 2.000222 2.000407 -0.000629 -0.000185
378 Si 2 2.000647 1.999713 -0.000360 0.000934
379 Si 2 2.000897 2.000053 -0.000950 0.000844
380 Si 2 2.000450 1.999058 0.000491 0.001392
381 Si 2 1.999987 1.999505 0.000508 0.000482
382 Si 2 2.000778 1.999628 -0.000406 0.001149
383 Si 2 2.000449 1.999714 -0.000162 0.000735
384 Si 2 2.000699 2.000017 -0.000716 0.000682
385 Si 2 2.001573 1.999178 -0.000751 0.002394
386 Si 2 2.000523 1.998103 0.001374 0.002420
387 Si 2 1.993865 1.983879 0.022257 0.009986
388 Si 2 2.000315 1.998362 0.001322 0.001953
389 Si 2 2.002096 1.999097 -0.001193 0.002999
390 Si 2 2.003463 1.999529 -0.002992 0.003934
391 Si 2 2.002741 2.001360 -0.004101 0.001380
392 Si 2 2.001607 1.997742 0.000651 0.003865
393 Si 2 2.002439 1.996994 0.000567 0.005445
394 Si 2 2.000853 1.998922 0.000225 0.001931
395 Si 2 2.001462 1.998445 0.000093 0.003017
396 Si 2 2.000967 1.999715 -0.000682 0.001251
397 Si 2 2.002689 1.998068 -0.000757 0.004621
398 Si 2 2.002410 1.998318 -0.000729 0.004092
399 Si 2 2.002152 1.999220 -0.001371 0.002932
400 Si 2 2.001481 1.998647 -0.000128 0.002835
401 Si 2 2.002049 1.998652 -0.000701 0.003398
402 Si 2 2.001038 1.999192 -0.000230 0.001845
403 Si 2 2.001601 1.998302 0.000096 0.003299
404 Si 2 2.001006 1.998785 0.000209 0.002221
405 Si 2 2.001670 1.998536 -0.000206 0.003134
406 Si 2 2.001058 1.999008 -0.000065 0.002050
407 Si 2 2.001581 1.998979 -0.000560 0.002602
408 Si 2 2.001721 1.998781 -0.000502 0.002940
409 Si 2 2.000846 1.998562 0.000593 0.002284
410 Si 2 2.002056 2.000405 -0.002462 0.001651
411 Si 2 2.002925 1.999377 -0.002302 0.003548
412 Si 2 1.999820 1.998431 0.001749 0.001389
413 Si 2 2.001656 1.999618 -0.001274 0.002038
414 Si 2 2.002438 2.000434 -0.002872 0.002004
415 Si 2 2.001391 2.000160 -0.001550 0.001231
416 Si 2 2.002795 1.999840 -0.002635 0.002954
417 Si 2 2.000469 1.998362 0.001169 0.002108
418 Si 2 2.000919 1.999561 -0.000481 0.001358
419 Si 2 2.001548 1.998985 -0.000532 0.002563
420 Si 2 2.000610 1.999054 0.000336 0.001556
421 Si 2 2.002042 1.998656 -0.000697 0.003386
422 Si 2 2.001020 1.998739 0.000241 0.002282
423 Si 2 2.000889 2.000064 -0.000953 0.000825
424 Si 2 2.001280 1.998598 0.000122 0.002683
425 Si 2 2.002029 1.998134 -0.000163 0.003895
426 Si 2 2.000901 1.998823 0.000275 0.002078
427 Si 2 2.001484 1.998388 0.000129 0.003096
428 Si 2 2.000602 1.999160 0.000238 0.001441
429 Si 2 2.002810 1.997793 -0.000603 0.005017
430 Si 2 2.001971 1.998250 -0.000222 0.003721
431 Si 2 2.002034 1.999071 -0.001105 0.002963
432 Si 2 2.001737 1.997970 0.000293 0.003767
433 Si 2 2.001754 1.998459 -0.000213 0.003295
434 Si 2 2.000916 1.999379 -0.000294 0.001537
435 Si 2 2.002016 1.998521 -0.000537 0.003496
436 Si 2 2.001020 1.998796 0.000184 0.002224
437 Si 2 2.001564 1.998448 -0.000011 0.003116
438 Si 2 2.000995 1.998998 0.000007 0.001997
439 Si 2 2.001743 1.999216 -0.000959 0.002527
440 Si 2 2.001630 1.998271 0.000100 0.003359
441 Si 2 2.001092 1.999251 -0.000343 0.001841
442 Si 2 2.000580 1.999858 -0.000438 0.000723
443 Si 2 2.001371 1.998864 -0.000235 0.002507
444 Si 2 2.000017 1.998947 0.001036 0.001070
445 Si 2 2.001547 1.999162 -0.000709 0.002385
446 Si 2 2.000958 1.999455 -0.000414 0.001503
447 Si 2 2.000886 2.000145 -0.001032 0.000741
448 Si 2 2.000816 1.998700 0.000483 0.002116
449 Si 2 2.001203 1.998796 0.000001 0.002407
450 Si 2 2.000736 1.998751 0.000513 0.001985
451 Si 2 2.001640 1.998626 -0.000266 0.003013
452 Si 2 2.001212 1.998588 0.000200 0.002624
453 Si 2 2.002328 1.998234 -0.000562 0.004094
454 Si 2 2.001275 1.998814 -0.000090 0.002461
455 Si 2 2.000849 1.999624 -0.000473 0.001225
456 Si 2 2.001795 1.998251 -0.000046 0.003545
457 Si 2 2.002523 1.997824 -0.000347 0.004699
458 Si 2 2.001108 1.998652 0.000240 0.002456
459 Si 2 2.001776 1.998542 -0.000318 0.003234
460 Si 2 2.000846 1.998787 0.000367 0.002059
461 Si 2 2.002883 1.997596 -0.000480 0.005287
462 Si 2 2.002370 1.998510 -0.000880 0.003861
463 Si 2 2.002406 1.998620 -0.001026 0.003786
464 Si 2 2.001686 1.998191 0.000123 0.003495
465 Si 2 2.002042 1.998360 -0.000402 0.003681
466 Si 2 2.001304 1.999476 -0.000780 0.001828
467 Si 2 2.002451 1.998311 -0.000762 0.004140
468 Si 2 2.001217 1.998797 -0.000014 0.002420
469 Si 2 2.001395 1.998308 0.000297 0.003087
470 Si 2 2.001152 1.999131 -0.000283 0.002021
471 Si 2 2.001467 1.998741 -0.000208 0.002726
472 Si 2 2.001797 1.998143 0.000060 0.003655
473 Si 2 2.001083 1.999077 -0.000160 0.002006
474 Si 2 2.000849 1.999943 -0.000792 0.000906
475 Si 2 2.001474 1.998981 -0.000454 0.002493
476 Si 2 2.000807 1.999282 -0.000089 0.001525
477 Si 2 2.001087 1.998879 0.000033 0.002208
478 Si 2 2.000530 1.999448 0.000022 0.001083
479 Si 2 2.000390 1.999558 0.000052 0.000831
480 Si 2 2.001568 1.998901 -0.000469 0.002666
481 Si 2 2.001316 1.997516 0.001167 0.003800
482 Si 2 2.000657 1.998127 0.001216 0.002531
483 Si 2 2.003909 1.998665 -0.002574 0.005244
484 Si 2 2.002874 1.999250 -0.002124 0.003623
485 Si 2 2.002447 1.998690 -0.001137 0.003757
486 Si 2 2.002394 1.999194 -0.001588 0.003201
487 Si 2 2.002949 2.000433 -0.003381 0.002516
488 Si 2 2.003500 1.999054 -0.002555 0.004446
489 Si 2 2.003063 1.997853 -0.000915 0.005210
490 Si 2 2.001141 1.998333 0.000525 0.002808
491 Si 2 2.001892 1.998110 -0.000003 0.003782
492 Si 2 2.001168 1.998960 -0.000128 0.002208
493 Si 2 2.002922 1.997766 -0.000688 0.005156
494 Si 2 2.002852 1.998515 -0.001367 0.004337
495 Si 2 2.002571 1.998866 -0.001437 0.003704
496 Si 2 2.001487 1.998467 0.000045 0.003020
497 Si 2 2.002131 1.998583 -0.000714 0.003547
498 Si 2 2.001571 1.999555 -0.001126 0.002016
499 Si 2 2.002242 1.998397 -0.000639 0.003846
500 Si 2 2.001397 1.998815 -0.000212 0.002583
501 Si 2 2.001193 1.998523 0.000284 0.002670
502 Si 2 2.001111 1.999318 -0.000428 0.001793
503 Si 2 2.001309 1.998453 0.000238 0.002856
504 Si 2 2.002191 1.998900 -0.001091 0.003291
505 Si 2 2.000922 1.999442 -0.000365 0.001480
506 Si 2 2.000762 1.998606 0.000632 0.002155
507 Si 2 2.001885 1.997556 0.000559 0.004329
508 Si 2 2.000654 1.997580 0.001766 0.003074
509 Si 2 2.001037 1.999193 -0.000229 0.001844
510 Si 2 2.000881 1.999853 -0.000733 0.001028
511 Si 2 2.000437 1.999573 -0.000010 0.000864
512 Si 2 1.996484 1.982937 0.020580 0.013547
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.538 0.006 -0.081
2 Si 2 4.000 2.002 2.000 0.003 -0.002
3 Si 2 4.000 2.002 1.999 0.002 -0.001
4 Si 2 4.000 2.002 2.000 0.002 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.002
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.002 2.000 0.002 -0.002
8 Si 2 4.000 2.001 1.999 0.002 0.000
9 Si 2 4.000 2.002 1.999 0.004 -0.001
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.002 0.000
12 Si 2 4.000 2.001 1.999 0.002 -0.001
13 Si 2 4.000 2.002 1.999 0.003 -0.000
14 Si 2 4.000 2.002 1.999 0.003 -0.001
15 Si 2 4.000 2.002 1.999 0.003 -0.001
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.001 2.000 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.001
21 Si 2 4.000 2.001 1.999 0.002 0.000
22 Si 2 4.000 2.001 1.999 0.002 0.000
23 Si 2 4.000 2.001 1.999 0.002 -0.001
24 Si 2 4.000 2.000 1.999 0.001 0.000
25 Si 2 4.000 2.000 2.000 0.001 -0.000
26 Si 2 4.000 1.975 1.967 0.008 0.058
27 Si 2 4.000 2.000 1.999 0.001 0.001
28 Si 2 4.000 2.001 1.999 0.002 0.000
29 Si 2 4.000 2.002 2.000 0.002 -0.001
30 Si 2 4.000 2.001 2.000 0.002 -0.001
31 Si 2 4.000 2.001 2.000 0.001 -0.001
32 Si 2 4.000 2.000 1.999 0.001 0.001
33 Si 2 4.000 2.001 1.999 0.001 -0.000
34 Si 2 4.000 2.001 2.000 0.002 -0.001
35 Si 2 4.000 2.001 1.999 0.001 -0.000
36 Si 2 4.000 2.001 1.999 0.002 -0.000
37 Si 2 4.000 2.001 1.999 0.002 -0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.000
39 Si 2 4.000 2.001 2.000 0.001 -0.000
40 Si 2 4.000 2.000 1.999 0.002 0.001
41 Si 2 4.000 2.001 1.998 0.003 0.001
42 Si 2 4.000 2.001 1.999 0.002 -0.001
43 Si 2 4.000 2.001 1.999 0.002 0.000
44 Si 2 4.000 2.001 1.999 0.002 -0.000
45 Si 2 4.000 2.002 1.998 0.003 -0.000
46 Si 2 4.000 2.002 1.999 0.003 -0.000
47 Si 2 4.000 2.002 1.999 0.003 -0.001
48 Si 2 4.000 2.001 1.999 0.002 0.001
49 Si 2 4.000 2.001 1.999 0.002 0.000
50 Si 2 4.000 2.001 2.000 0.002 -0.001
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.002 1.999 0.003 -0.000
53 Si 2 4.000 2.001 1.999 0.002 0.000
54 Si 2 4.000 2.001 1.999 0.001 0.000
55 Si 2 4.000 2.002 1.999 0.002 -0.001
56 Si 2 4.000 2.000 1.999 0.001 0.000
57 Si 2 4.000 2.000 1.999 0.001 0.001
58 Si 2 4.000 2.001 2.000 0.001 -0.001
59 Si 2 4.000 2.000 2.000 0.001 0.000
60 Si 2 4.000 2.001 1.999 0.001 -0.000
61 Si 2 4.000 2.000 2.000 0.001 0.000
62 Si 2 4.000 2.001 2.000 0.001 -0.001
63 Si 2 4.000 2.001 2.000 0.001 -0.000
64 Si 2 4.000 2.000 2.000 0.000 0.000
65 Si 2 4.000 2.001 1.999 0.001 -0.000
66 Si 2 4.000 2.001 2.000 0.002 -0.001
67 Si 2 4.000 2.001 1.999 0.001 -0.000
68 Si 2 4.000 2.001 1.999 0.002 -0.000
69 Si 2 4.000 2.001 1.999 0.002 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 2.000 0.001 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.002 1.999 0.003 -0.000
74 Si 2 4.000 2.002 1.999 0.003 -0.001
75 Si 2 4.000 2.001 1.999 0.002 -0.000
76 Si 2 4.000 2.002 1.999 0.003 -0.000
77 Si 2 4.000 2.002 1.998 0.003 -0.000
78 Si 2 4.000 2.002 1.999 0.003 -0.001
79 Si 2 4.000 2.002 1.999 0.003 -0.001
80 Si 2 4.000 2.001 1.999 0.002 0.000
81 Si 2 4.000 2.001 1.999 0.003 -0.000
82 Si 2 4.000 2.002 2.000 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.002 1.999 0.003 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.002 1.999 0.003 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.000 1.999 0.001 0.000
90 Si 2 4.000 2.001 2.000 0.001 -0.001
91 Si 2 4.000 2.000 2.000 0.001 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.000 1.999 0.001 0.000
94 Si 2 4.000 2.000 2.000 0.001 0.000
95 Si 2 4.000 2.001 1.999 0.001 -0.000
96 Si 2 4.000 2.000 2.000 0.001 0.000
97 Si 2 4.000 2.001 1.999 0.002 -0.000
98 Si 2 4.000 2.002 1.998 0.003 -0.000
99 Si 2 4.000 2.000 1.998 0.002 0.001
100 Si 2 4.000 1.975 1.967 0.008 0.059
101 Si 2 4.000 2.003 1.999 0.004 -0.002
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.002 2.000 0.002 -0.001
104 Si 2 4.000 2.001 1.998 0.003 0.001
105 Si 2 4.000 2.002 1.998 0.004 0.000
106 Si 2 4.000 2.002 1.999 0.002 -0.001
107 Si 2 4.000 2.001 1.999 0.002 -0.000
108 Si 2 4.000 2.001 1.999 0.002 -0.000
109 Si 2 4.000 2.002 1.999 0.003 -0.000
110 Si 2 4.000 2.002 1.999 0.003 -0.001
111 Si 2 4.000 2.002 1.999 0.003 -0.001
112 Si 2 4.000 2.001 1.999 0.002 0.000
113 Si 2 4.000 2.001 1.999 0.002 -0.000
114 Si 2 4.000 2.002 2.000 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.001
117 Si 2 4.000 2.001 1.999 0.002 0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.002 1.999 0.003 -0.000
120 Si 2 4.000 2.001 1.999 0.002 -0.000
121 Si 2 4.000 2.000 1.999 0.001 0.001
122 Si 2 4.000 2.002 2.000 0.002 -0.003
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 2.000 0.002 -0.002
125 Si 2 4.000 2.001 2.000 0.002 -0.001
126 Si 2 4.000 2.001 1.999 0.001 -0.000
127 Si 2 4.000 2.001 1.999 0.002 -0.000
128 Si 2 4.000 2.002 2.000 0.002 -0.001
129 Si 2 4.000 2.001 2.000 0.000 -0.001
130 Si 2 4.000 2.001 2.000 0.001 -0.001
131 Si 2 4.000 2.000 1.999 0.001 0.000
132 Si 2 4.000 2.001 2.000 0.001 -0.000
133 Si 2 4.000 2.001 2.000 0.002 -0.001
134 Si 2 4.000 2.001 1.999 0.002 0.000
135 Si 2 4.000 2.000 2.000 0.001 0.000
136 Si 2 4.000 2.000 1.999 0.001 0.000
137 Si 2 4.000 2.001 1.999 0.003 -0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.000
139 Si 2 4.000 2.001 1.999 0.002 0.000
140 Si 2 4.000 2.001 1.999 0.002 0.000
141 Si 2 4.000 2.002 1.999 0.002 -0.001
142 Si 2 4.000 2.002 1.998 0.003 -0.000
143 Si 2 4.000 2.002 1.999 0.003 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.001 2.000 0.001 -0.001
146 Si 2 4.000 2.001 2.000 0.001 -0.000
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.001 -0.000
149 Si 2 4.000 2.000 2.000 0.001 -0.000
150 Si 2 4.000 2.001 1.999 0.002 0.000
151 Si 2 4.000 2.001 1.999 0.002 -0.000
152 Si 2 4.000 2.000 2.000 0.001 -0.000
153 Si 2 4.000 2.000 2.000 0.000 0.000
154 Si 2 4.000 2.000 2.000 0.000 -0.000
155 Si 2 4.000 2.000 2.000 0.000 0.000
156 Si 2 4.000 2.000 2.000 0.000 0.000
157 Si 2 4.000 2.000 2.000 0.000 -0.001
158 Si 2 4.000 2.000 2.000 0.001 0.000
159 Si 2 4.000 2.000 2.000 0.000 -0.000
160 Si 2 4.000 2.000 2.000 -0.000 0.000
161 Si 2 4.000 2.000 1.999 0.001 0.001
162 Si 2 4.000 2.001 2.000 0.001 -0.001
163 Si 2 4.000 2.001 2.000 0.001 -0.000
164 Si 2 4.000 2.001 1.999 0.001 0.000
165 Si 2 4.000 2.001 2.000 0.001 -0.001
166 Si 2 4.000 2.001 1.999 0.002 0.000
167 Si 2 4.000 2.000 2.000 0.001 -0.000
168 Si 2 4.000 2.000 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.001
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.002 0.000
173 Si 2 4.000 2.002 1.999 0.003 -0.001
174 Si 2 4.000 2.001 1.999 0.003 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.000 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.001 -0.000
178 Si 2 4.000 2.001 2.000 0.001 -0.001
179 Si 2 4.000 2.001 2.000 0.001 -0.000
180 Si 2 4.000 2.001 1.999 0.002 0.000
181 Si 2 4.000 2.001 2.000 0.001 -0.000
182 Si 2 4.000 2.000 1.999 0.001 0.000
183 Si 2 4.000 2.001 1.999 0.002 -0.000
184 Si 2 4.000 2.000 1.999 0.001 0.000
185 Si 2 4.000 2.000 2.000 -0.000 -0.000
186 Si 2 4.000 2.000 2.000 0.000 -0.000
187 Si 2 4.000 2.000 2.000 0.000 -0.000
188 Si 2 4.000 2.000 2.000 0.000 0.000
189 Si 2 4.000 2.000 2.000 0.000 -0.000
190 Si 2 4.000 2.000 2.000 0.000 0.000
191 Si 2 4.000 2.000 2.000 0.000 -0.000
192 Si 2 4.000 2.000 2.000 0.000 0.000
193 Si 2 4.000 2.000 2.000 0.000 -0.000
194 Si 2 4.000 2.001 2.000 0.001 -0.001
195 Si 2 4.000 2.001 2.000 0.001 -0.000
196 Si 2 4.000 2.001 1.999 0.001 0.000
197 Si 2 4.000 2.001 2.000 0.001 -0.000
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.000 2.000 0.001 0.000
200 Si 2 4.000 2.001 1.999 0.001 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.001
202 Si 2 4.000 2.001 2.000 0.002 -0.001
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.002 0.000
205 Si 2 4.000 2.002 1.999 0.003 -0.001
206 Si 2 4.000 2.002 1.999 0.003 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.001 1.999 0.002 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 2.000 0.001 -0.001
211 Si 2 4.000 2.001 2.000 0.001 -0.001
212 Si 2 4.000 2.001 1.999 0.002 -0.000
213 Si 2 4.000 2.001 1.999 0.001 0.000
214 Si 2 4.000 2.001 1.999 0.001 0.000
215 Si 2 4.000 2.001 1.999 0.002 -0.000
216 Si 2 4.000 2.000 1.999 0.001 0.000
217 Si 2 4.000 2.000 2.000 0.000 -0.000
218 Si 2 4.000 2.001 2.000 0.000 -0.001
219 Si 2 4.000 2.000 2.000 0.000 -0.000
220 Si 2 4.000 2.000 2.000 0.001 0.000
221 Si 2 4.000 2.000 2.000 0.000 0.000
222 Si 2 4.000 2.000 2.000 0.001 0.000
223 Si 2 4.000 2.000 2.000 0.000 0.000
224 Si 2 4.000 2.000 2.000 0.000 0.000
225 Si 2 4.000 2.000 2.000 0.000 0.001
226 Si 2 4.000 2.001 2.000 0.001 -0.001
227 Si 2 4.000 2.001 1.999 0.001 -0.000
228 Si 2 4.000 2.001 1.999 0.001 -0.000
229 Si 2 4.000 2.001 2.000 0.001 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.000 2.000 0.001 0.000
232 Si 2 4.000 2.001 1.999 0.001 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 1.999 0.002 -0.001
235 Si 2 4.000 2.001 1.999 0.002 -0.000
236 Si 2 4.000 2.001 1.999 0.002 -0.000
237 Si 2 4.000 2.002 1.999 0.002 -0.001
238 Si 2 4.000 2.002 1.999 0.003 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.001
242 Si 2 4.000 2.001 2.000 0.001 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 -0.000
245 Si 2 4.000 2.000 1.999 0.001 0.000
246 Si 2 4.000 2.001 1.999 0.002 0.000
247 Si 2 4.000 2.001 1.999 0.002 -0.000
248 Si 2 4.000 2.001 2.000 0.001 -0.000
249 Si 2 4.000 2.000 2.000 0.000 -0.000
250 Si 2 4.000 2.001 2.000 0.001 -0.001
251 Si 2 4.000 2.000 2.000 0.001 -0.000
252 Si 2 4.000 2.001 2.000 0.001 -0.000
253 Si 2 4.000 2.000 2.000 0.000 0.000
254 Si 2 4.000 2.000 2.000 0.001 0.000
255 Si 2 4.000 2.000 2.000 0.001 0.000
256 Si 2 4.000 2.000 2.000 0.000 0.000
257 Si 2 4.000 2.000 2.000 0.000 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.000
259 Si 2 4.000 2.001 1.999 0.002 0.000
260 Si 2 4.000 2.000 1.999 0.001 0.000
261 Si 2 4.000 2.001 1.999 0.002 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 2.000 0.001 -0.000
264 Si 2 4.000 2.001 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.001
266 Si 2 4.000 2.001 1.999 0.002 -0.000
267 Si 2 4.000 2.001 1.999 0.002 0.000
268 Si 2 4.000 2.001 1.999 0.001 0.000
269 Si 2 4.000 2.002 1.999 0.003 -0.001
270 Si 2 4.000 2.002 1.998 0.004 -0.000
271 Si 2 4.000 2.002 1.999 0.003 -0.001
272 Si 2 4.000 2.001 1.999 0.002 0.000
273 Si 2 4.000 2.001 1.999 0.002 -0.000
274 Si 2 4.000 2.001 1.999 0.001 -0.000
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 1.999 0.002 0.000
277 Si 2 4.000 2.001 2.000 0.001 -0.000
278 Si 2 4.000 2.001 1.999 0.002 0.000
279 Si 2 4.000 2.002 1.999 0.003 -0.001
280 Si 2 4.000 2.001 1.999 0.001 -0.000
281 Si 2 4.000 2.000 2.000 0.000 -0.000
282 Si 2 4.000 2.000 2.000 0.000 -0.000
283 Si 2 4.000 2.000 2.000 0.001 0.000
284 Si 2 4.000 2.000 1.999 0.001 0.000
285 Si 2 4.000 2.000 2.000 0.000 -0.000
286 Si 2 4.000 2.001 1.999 0.001 -0.000
287 Si 2 4.000 2.001 2.000 0.001 -0.001
288 Si 2 4.000 2.000 2.000 0.000 -0.000
289 Si 2 4.000 2.000 2.000 0.000 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.001 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.002 -0.001
294 Si 2 4.000 2.001 1.999 0.002 -0.000
295 Si 2 4.000 2.001 2.000 0.001 -0.000
296 Si 2 4.000 2.001 1.999 0.001 0.000
297 Si 2 4.000 2.001 1.999 0.002 -0.001
298 Si 2 4.000 2.001 1.999 0.002 -0.000
299 Si 2 4.000 2.001 1.999 0.002 -0.000
300 Si 2 4.000 2.001 1.999 0.002 0.000
301 Si 2 4.000 2.002 1.999 0.003 -0.001
302 Si 2 4.000 2.002 1.999 0.003 -0.000
303 Si 2 4.000 2.002 1.999 0.003 -0.001
304 Si 2 4.000 2.001 1.999 0.002 0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.001 1.999 0.002 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.001 2.000 0.001 -0.000
310 Si 2 4.000 2.001 1.999 0.002 0.000
311 Si 2 4.000 2.002 1.999 0.002 -0.001
312 Si 2 4.000 2.001 1.999 0.001 0.000
313 Si 2 4.000 2.000 2.000 0.000 -0.000
314 Si 2 4.000 2.000 2.000 0.001 -0.000
315 Si 2 4.000 2.000 2.000 0.001 -0.000
316 Si 2 4.000 2.000 1.999 0.001 0.001
317 Si 2 4.000 2.000 2.000 0.000 -0.000
318 Si 2 4.000 2.000 2.000 0.001 0.000
319 Si 2 4.000 2.001 2.000 0.001 -0.001
320 Si 2 4.000 2.000 2.000 0.001 0.000
321 Si 2 4.000 2.000 2.000 0.001 -0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.002 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 1.999 0.002 0.000
329 Si 2 4.000 2.002 1.999 0.002 -0.001
330 Si 2 4.000 2.002 1.999 0.002 -0.001
331 Si 2 4.000 2.001 1.999 0.002 -0.000
332 Si 2 4.000 2.001 1.999 0.002 0.000
333 Si 2 4.000 2.002 1.999 0.003 -0.001
334 Si 2 4.000 2.002 1.999 0.003 -0.001
335 Si 2 4.000 2.002 1.999 0.003 -0.001
336 Si 2 4.000 2.001 1.999 0.002 0.000
337 Si 2 4.000 2.001 1.999 0.002 -0.001
338 Si 2 4.000 2.001 2.000 0.001 -0.001
339 Si 2 4.000 2.001 1.999 0.002 -0.000
340 Si 2 4.000 2.001 1.999 0.002 0.000
341 Si 2 4.000 2.001 1.999 0.001 0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.002 1.999 0.003 -0.001
344 Si 2 4.000 2.001 1.999 0.002 0.000
345 Si 2 4.000 2.000 2.000 0.000 -0.000
346 Si 2 4.000 2.001 2.000 0.001 -0.001
347 Si 2 4.000 2.000 2.000 0.001 -0.000
348 Si 2 4.000 2.000 1.999 0.001 0.000
349 Si 2 4.000 2.000 2.000 0.001 -0.000
350 Si 2 4.000 2.001 1.999 0.001 -0.000
351 Si 2 4.000 2.001 2.000 0.001 -0.000
352 Si 2 4.000 2.001 1.999 0.001 0.000
353 Si 2 4.000 2.000 2.000 0.001 -0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.002 0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.002 1.999 0.003 -0.001
359 Si 2 4.000 2.001 1.999 0.001 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.002 1.999 0.002 -0.001
362 Si 2 4.000 2.002 1.999 0.003 -0.000
363 Si 2 4.000 2.001 1.999 0.003 -0.000
364 Si 2 4.000 2.001 1.999 0.002 -0.000
365 Si 2 4.000 2.002 1.999 0.003 -0.001
366 Si 2 4.000 2.002 1.999 0.004 -0.001
367 Si 2 4.000 2.002 1.999 0.003 -0.001
368 Si 2 4.000 2.001 1.999 0.002 -0.000
369 Si 2 4.000 2.001 1.999 0.002 -0.001
370 Si 2 4.000 2.001 1.999 0.002 -0.001
371 Si 2 4.000 2.001 1.999 0.002 -0.000
372 Si 2 4.000 2.001 1.999 0.003 -0.000
373 Si 2 4.000 2.001 1.999 0.001 0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.002 1.999 0.003 -0.001
376 Si 2 4.000 2.001 1.999 0.002 -0.000
377 Si 2 4.000 2.000 2.000 0.000 -0.000
378 Si 2 4.000 2.001 2.000 0.001 -0.000
379 Si 2 4.000 2.001 2.000 0.001 -0.000
380 Si 2 4.000 2.001 1.999 0.001 0.000
381 Si 2 4.000 2.000 2.000 0.001 0.000
382 Si 2 4.000 2.001 2.000 0.001 -0.000
383 Si 2 4.000 2.001 2.000 0.001 -0.000
384 Si 2 4.000 2.001 1.999 0.001 -0.000
385 Si 2 4.000 2.002 1.999 0.002 -0.001
386 Si 2 4.000 2.001 1.998 0.003 0.001
387 Si 2 4.000 1.974 1.967 0.007 0.059
388 Si 2 4.000 2.000 1.998 0.002 0.001
389 Si 2 4.000 2.002 1.999 0.003 -0.002
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.002 2.000 0.002 -0.002
392 Si 2 4.000 2.001 1.998 0.004 0.001
393 Si 2 4.000 2.002 1.998 0.005 -0.000
394 Si 2 4.000 2.001 1.999 0.002 -0.000
395 Si 2 4.000 2.002 1.998 0.003 0.000
396 Si 2 4.000 2.001 1.999 0.002 -0.000
397 Si 2 4.000 2.002 1.999 0.004 -0.001
398 Si 2 4.000 2.002 1.999 0.004 -0.001
399 Si 2 4.000 2.002 1.999 0.003 -0.002
400 Si 2 4.000 2.001 1.999 0.003 -0.000
401 Si 2 4.000 2.002 1.999 0.003 -0.001
402 Si 2 4.000 2.001 1.999 0.002 -0.001
403 Si 2 4.000 2.002 1.999 0.003 -0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.003 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.002 1.999 0.003 -0.001
408 Si 2 4.000 2.002 1.999 0.002 -0.001
409 Si 2 4.000 2.001 1.999 0.002 0.000
410 Si 2 4.000 2.002 2.000 0.002 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.001 1.999 0.002 -0.000
413 Si 2 4.000 2.001 1.999 0.002 -0.000
414 Si 2 4.000 2.002 1.999 0.003 -0.002
415 Si 2 4.000 2.001 2.000 0.002 -0.001
416 Si 2 4.000 2.002 2.000 0.003 -0.002
417 Si 2 4.000 2.001 1.999 0.002 0.001
418 Si 2 4.000 2.001 1.999 0.002 -0.000
419 Si 2 4.000 2.001 1.999 0.002 -0.000
420 Si 2 4.000 2.001 1.999 0.002 0.000
421 Si 2 4.000 2.002 1.999 0.003 -0.001
422 Si 2 4.000 2.002 1.999 0.002 -0.001
423 Si 2 4.000 2.001 2.000 0.001 -0.001
424 Si 2 4.000 2.001 1.999 0.003 0.000
425 Si 2 4.000 2.002 1.999 0.003 -0.001
426 Si 2 4.000 2.002 1.999 0.003 -0.000
427 Si 2 4.000 2.002 1.999 0.003 -0.000
428 Si 2 4.000 2.001 1.999 0.002 0.000
429 Si 2 4.000 2.002 1.998 0.004 -0.001
430 Si 2 4.000 2.002 1.999 0.003 -0.001
431 Si 2 4.000 2.002 1.999 0.003 -0.001
432 Si 2 4.000 2.002 1.998 0.003 0.000
433 Si 2 4.000 2.002 1.999 0.003 -0.000
434 Si 2 4.000 2.001 1.999 0.002 -0.001
435 Si 2 4.000 2.002 1.999 0.003 -0.001
436 Si 2 4.000 2.001 1.999 0.002 0.000
437 Si 2 4.000 2.001 1.999 0.003 -0.000
438 Si 2 4.000 2.001 1.999 0.002 0.000
439 Si 2 4.000 2.002 1.999 0.003 -0.001
440 Si 2 4.000 2.001 1.999 0.003 -0.000
441 Si 2 4.000 2.001 1.999 0.002 0.000
442 Si 2 4.000 2.001 2.000 0.001 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.000 1.999 0.001 0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.002 -0.000
447 Si 2 4.000 2.001 2.000 0.001 -0.001
448 Si 2 4.000 2.001 1.999 0.002 0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.002 1.999 0.003 -0.001
451 Si 2 4.000 2.001 1.999 0.003 -0.000
452 Si 2 4.000 2.001 1.999 0.003 -0.000
453 Si 2 4.000 2.002 1.999 0.003 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.001
455 Si 2 4.000 2.001 1.999 0.001 -0.000
456 Si 2 4.000 2.002 1.998 0.003 -0.000
457 Si 2 4.000 2.002 1.998 0.004 -0.001
458 Si 2 4.000 2.002 1.999 0.003 -0.001
459 Si 2 4.000 2.002 1.999 0.003 -0.000
460 Si 2 4.000 2.001 1.999 0.003 0.000
461 Si 2 4.000 2.002 1.998 0.004 -0.001
462 Si 2 4.000 2.002 1.999 0.004 -0.001
463 Si 2 4.000 2.002 1.999 0.004 -0.001
464 Si 2 4.000 2.002 1.998 0.003 0.000
465 Si 2 4.000 2.002 1.999 0.003 -0.001
466 Si 2 4.000 2.001 1.999 0.002 -0.001
467 Si 2 4.000 2.002 1.999 0.004 -0.001
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.001 1.999 0.003 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.002 1.999 0.003 -0.001
472 Si 2 4.000 2.002 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 2.000 0.001 -0.001
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.001 -0.000
479 Si 2 4.000 2.001 2.000 0.001 -0.000
480 Si 2 4.000 2.001 1.999 0.002 -0.000
481 Si 2 4.000 2.002 1.998 0.003 0.000
482 Si 2 4.000 2.002 1.999 0.003 -0.001
483 Si 2 4.000 2.003 1.999 0.004 -0.002
484 Si 2 4.000 2.003 1.999 0.003 -0.002
485 Si 2 4.000 2.002 1.999 0.003 -0.001
486 Si 2 4.000 2.002 1.999 0.003 -0.001
487 Si 2 4.000 2.003 1.999 0.003 -0.002
488 Si 2 4.000 2.003 1.999 0.004 -0.002
489 Si 2 4.000 2.003 1.998 0.004 -0.001
490 Si 2 4.000 2.002 1.999 0.003 -0.000
491 Si 2 4.000 2.002 1.998 0.004 -0.001
492 Si 2 4.000 2.002 1.999 0.003 -0.000
493 Si 2 4.000 2.002 1.998 0.004 -0.001
494 Si 2 4.000 2.002 1.999 0.004 -0.001
495 Si 2 4.000 2.002 1.999 0.004 -0.001
496 Si 2 4.000 2.002 1.999 0.003 -0.000
497 Si 2 4.000 2.002 1.999 0.003 -0.001
498 Si 2 4.000 2.001 1.999 0.002 -0.001
499 Si 2 4.000 2.002 1.999 0.003 -0.000
500 Si 2 4.000 2.001 1.999 0.003 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.000
503 Si 2 4.000 2.002 1.999 0.003 -0.001
504 Si 2 4.000 2.002 1.999 0.003 -0.000
505 Si 2 4.000 2.001 2.000 0.001 -0.001
506 Si 2 4.000 2.001 1.999 0.002 0.000
507 Si 2 4.000 2.001 1.998 0.003 0.001
508 Si 2 4.000 2.001 1.998 0.003 0.001
509 Si 2 4.000 2.001 2.000 0.002 -0.001
510 Si 2 4.000 2.001 2.000 0.001 -0.001
511 Si 2 4.000 2.001 2.000 0.002 -0.001
512 Si 2 4.000 1.976 1.966 0.010 0.058
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -41.92301614 Y= -40.89569634 Z= 18.05499674 Total= 61.28605199
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27386470 -0.24642423 -0.23753312 -0.23750177
-0.23747283 -0.23703825 -0.23702230 -0.23493355
-0.22811876 -0.22810311 -0.22809464 -0.22756626
-0.22753970 -0.22750740 -0.22722702 -0.22721500
-0.22721393 -0.22720536 -0.22717701 -0.22339777
-0.21817293 -0.21814864 -0.21812997 -0.21798426
-0.21797299 -0.21796076 -0.21794121 -0.21493840
-0.20806092 -0.20804254 -0.20799426 -0.20777908
-0.20774236 -0.20586609 -0.19993484 -0.19990911
-0.19988490 -0.19901474 -0.19897027 -0.19894528
-0.19893724 -0.19891775 -0.19867227 -0.19863453
-0.19861977 -0.19850129 -0.19849141 -0.19845695
-0.19838108 -0.19836494 -0.19835699 -0.19829058
-0.19828390 -0.19822922 -0.19818087 -0.19814740
-0.19813443 -0.19429504 -0.19110168 -0.19107742
-0.19100181 -0.19071576 -0.19066437 -0.19064948
-0.19051087 -0.19012021 -0.19010405 -0.19009771
-0.19007794 -0.19007505 -0.19007061 -0.19006138
-0.19004728 -0.19001867 -0.19000338 -0.18998012
-0.18997178 -0.18996673 -0.18995133 -0.18994842
-0.18991397 -0.18177763 -0.17322288 -0.17315996
-0.17307071 -0.17264656 -0.17261123 -0.17255842
-0.17252934 -0.17252753 -0.17246470 -0.17236037
-0.17231768 -0.17060392 -0.16909481 -0.16906414
-0.16891323 -0.16774299 -0.16771110 -0.16769091
-0.16764358 -0.16758123 -0.16756274 -0.16753450
-0.16752991 -0.16750102 -0.16743547 -0.16742186
-0.16740923 -0.16734655 -0.16731172 -0.16729036
-0.16728325 -0.16726024 -0.16725792 -0.16712739
-0.16710981 -0.16303795 -0.16170180 -0.16166350
-0.16154500 -0.16113176 -0.16011608 -0.16007776
-0.16001172 -0.15977992 -0.15973748 -0.15718437
-0.15377931 -0.15376560 -0.15371476 -0.15286490
-0.15283947 -0.15248257 -0.15247772 -0.15244501
-0.15243044 -0.15241007 -0.15238617 -0.15232167
-0.15229020 -0.15227355 -0.15225542 -0.15225172
-0.15219957 -0.15194702 -0.15193346 -0.15192990
-0.15190008 -0.15187947 -0.15185623 -0.14949423
-0.14837059 -0.14836113 -0.14824169 -0.14784569
-0.14780145 -0.14777956 -0.14776785 -0.14774836
-0.14768775 -0.14767347 -0.14764417 -0.14762122
-0.14760277 -0.14757684 -0.14756748 -0.14754673
-0.14752576 -0.14752086 -0.14749445 -0.14748513
-0.14747668 -0.14747324 -0.14744576 -0.14388707
-0.14291371 -0.14285111 -0.14281784 -0.14234604
-0.14231249 -0.14224785 -0.14213957 -0.14210671
-0.14209628 -0.14208159 -0.14203147 -0.14190579
-0.14189021 -0.14186300 -0.14181823 -0.14180406
-0.14179453 -0.14178998 -0.14177102 -0.14176738
-0.14173756 -0.14172310 -0.14169004 -0.13516702
-0.13384879 -0.13383319 -0.13375787 -0.13338904
-0.13334435 -0.13333642 -0.13309130 -0.13307276
-0.13303592 -0.13298966 -0.13297576 -0.13289104
-0.13285739 -0.13284112 -0.13281846 -0.13280878
-0.13276306 -0.13274159 -0.13270736 -0.13269382
-0.13267960 -0.13267244 -0.13264521 -0.11371040
-0.11109062 -0.11108528 -0.11108075 -0.11064524
-0.11063495 -0.11062590 -0.11056936 -0.11055956
-0.11047009 -0.11046132 -0.11045538 -0.10130927
-0.09678963 -0.09673168 -0.09654834 -0.09596079
-0.09585048 -0.09414331 -0.09352792 -0.09348931
-0.09329287 -0.09284499 -0.09278658 -0.09274366
-0.09272005 -0.09269547 -0.09266749 -0.09256113
-0.09253817 -0.09251535 -0.09244866 -0.09242868
-0.09241714 -0.09238720 -0.09236891 -0.09227104
-0.09225367 -0.09220707 -0.09218819 -0.09214324
-0.09212220 -0.08976871 -0.08954735 -0.08947620
-0.08938802 -0.08931360 -0.08928660 -0.08928084
-0.08925061 -0.08920510 -0.08917585 -0.08915666
-0.08914972 -0.07655379 -0.07451143 -0.07450796
-0.07450208 -0.07383801 -0.07382299 -0.07380103
-0.07377701 -0.07376015 -0.07368172 -0.07367134
-0.07365752 -0.06649423 -0.06506554 -0.06503562
-0.06496043 -0.06233555 -0.06017933 -0.06014099
-0.06009707 -0.05795121 -0.05792715 -0.05789834
-0.05787084 -0.05785094 -0.05783079 -0.05771010
-0.05769452 -0.05734757 -0.05734472 -0.05729338
-0.05727623 -0.05727479 -0.05725774 -0.05724780
-0.05723837 -0.05719681 -0.05717134 -0.05714408
-0.05710067 -0.05284103 -0.05109635 -0.05103365
-0.05098654 -0.04998490 -0.04997329 -0.04993801
-0.04976622 -0.04976116 -0.04962657 -0.04961724
-0.04960249 -0.04956961 -0.04955635 -0.04954429
-0.04944405 -0.04942300 -0.04934138 -0.04933427
-0.04932675 -0.04931976 -0.04931383 -0.04929218
-0.04926737 -0.04567203 -0.04509720 -0.04508743
-0.04504552 -0.04316314 -0.04314900 -0.04313112
-0.04292262 -0.04291838 -0.04289802 -0.04287582
-0.04284269 -0.04283234 -0.04283022 -0.04282087
-0.04280831 -0.04273977 -0.04271847 -0.04268118
-0.04266864 -0.04265981 -0.04261388 -0.04261131
-0.04259886 -0.04239287 -0.04235984 -0.04234158
-0.04232685 -0.04231176 -0.04229829 -0.04228916
-0.04225139 -0.04219006 -0.04218631 -0.04217764
-0.04216451 -0.04216098 -0.04214618 -0.04212712
-0.04212108 -0.04208243 -0.04206861 -0.04205514
-0.04204683 -0.04203283 -0.04202151 -0.04199299
-0.04198702 -0.03030701 -0.02888133 -0.02886525
-0.02885440 -0.02805596 -0.02803726 -0.02754893
-0.02751383 -0.02751104 -0.02745508 -0.02744133
-0.02742312 -0.02738828 -0.02737663 -0.02737171
-0.02733069 -0.02732776 -0.02730502 -0.02715886
-0.02714877 -0.02714141 -0.02713260 -0.02712753
-0.02708604 -0.01969631 -0.01954267 -0.01949812
-0.01947493 -0.01940668 -0.01936418 -0.01112306
-0.01052400 -0.01048926 -0.01047864 -0.00970654
-0.00969531 -0.00969024 -0.00968549 -0.00967063
-0.00965245 -0.00962536 -0.00961841 -0.00413443
-0.00402720 -0.00401060 -0.00399130 -0.00284599
-0.00281263 -0.00279649 -0.00262117 -0.00219187
-0.00218598 -0.00217411 -0.00215769 -0.00214512
-0.00214183 -0.00211443 -0.00210768 -0.00208795
-0.00208493 -0.00206760 -0.00205612 -0.00204418
-0.00203811 -0.00202406 -0.00201259 0.02593303
0.02599950 0.02601980 0.03031908 0.03325108
0.03327378 0.03331155 0.03362960 0.03366997
0.03371727 0.03375378 0.03385051 0.03385908
0.03386602 0.03392650 0.03394828 0.03397045
0.03414047 0.03415239 0.03415302 0.03419560
0.03420110 0.03421044 0.03422864 0.03424253
0.03424760 0.03425244 0.03426025 0.03426568
0.03428738 0.03430038 0.03430876 0.03435784
0.03436562 0.03436871 0.03441723 0.03624743
0.03625875 0.03627073 0.03671719 0.03680091
0.03698485 0.03698658 0.03701040 0.03704822
0.03706437 0.03708234 0.03708504 0.03719822
0.03727429 0.03729589 0.03730655 0.03733545
0.03735060 0.03736234 0.03745452 0.03745870
0.03746578 0.03746902 0.03747604 0.04618502
0.04619999 0.04623407 0.04699475 0.04747336
0.04749135 0.04750874 0.04758972 0.04893471
0.04895381 0.04896489 0.05069122 0.05071869
0.05084379 0.05084851 0.05086425 0.05087040
0.05087683 0.05088648 0.05093997 0.05319016
0.05319402 0.05320113 0.05431004 0.05444259
0.05446881 0.05447493 0.05448704 0.05449893
0.05456613 0.05457596 0.05460194 0.05778948
0.05781191 0.05784414 0.06033114 0.06165307
0.06173535 0.06177339 0.06179411 0.06181490
0.06216268 0.06217819 0.06218843 0.06222474
0.06228234 0.06228348 0.06229678 0.06230998
0.06232702 0.06233339 0.06234207 0.06235260
0.06236132 0.06238549 0.06244732 0.06246947
0.06249799 0.06252215 0.06253909 0.06254367
0.06255198 0.06433503 0.06437112 0.06445143
0.06522725 0.06533334 0.06538848 0.06545257
0.06546307 0.06548905 0.06550278 0.06553367
0.06555625 0.06557976 0.06561751 0.06564946
0.06566457 0.06567635 0.06568425 0.06568997
0.06571079 0.06573388 0.06574187 0.06575988
0.06577798 0.06599826 0.06601731 0.06603920
0.06618891 0.06621395 0.06625057 0.06667058
0.06673276 0.06676584 0.06678208 0.06680831
0.06687764 0.06688488 0.06691751 0.06696615
0.06697213 0.06699439 0.06700594 0.06713910
0.06716241 0.06720501 0.06722093 0.06723589
0.06723848 0.06874629 0.06877076 0.06879917
0.06892668 0.06893985 0.06895242 0.06897777
0.06898002 0.06901269 0.06902009 0.06903205
0.06903777 0.06904814 0.06905553 0.06905892
0.06908355 0.06909332 0.06909969 0.06912678
0.06913193 0.06914018 0.06914572 0.06919543
0.06920937 0.08347473 0.08352227 0.08354845
0.08747649 0.08752022 0.08754364 0.08835491
0.08836873 0.08843333 0.09059580 0.09062071
0.09064062 0.09065238 0.09069101 0.09070633
0.09071162 0.09072815 0.09081391 0.09091054
0.09091410 0.09092475 0.09098819 0.09100483
0.09101942 0.09104086 0.09106354 0.09110607
0.09114064 0.09121151 0.09122004 0.09133708
0.09176885 0.09177680 0.09179988 0.09217050
0.09217608 0.09217725 0.09240978 0.09250132
0.09251098 0.09251251 0.09257471 0.09258385
0.09282493 0.09283852 0.09284609 0.09291657
0.09292298 0.09292505 0.09293311 0.09293645
0.09294718 0.09299169 0.09299732 0.09301003
0.09302158 0.09302789 0.09312159 0.09321880
0.09322326 0.09322531 0.09325063 0.09325497
0.09332125 0.09333768 0.09334665 0.09546126
0.09549663 0.09553114 0.09655854 0.09657830
0.09660158 0.09678026 0.09680215 0.09680509
0.09681195 0.09682225 0.09683069 0.09693278
0.09693599 0.09694509 0.09694694 0.09695410
0.09696707 0.09699312 0.09703346 0.09705781
0.09743205 0.09744372 0.09745055 0.09753174
0.09755521 0.09755945 0.09765688 0.09767195
0.09768704 0.09769719 0.09771361 0.09772803
0.09773522 0.09774720 0.09775552 0.10057480
0.10059757 0.10066733 0.10113461 0.10139985
0.10142874 0.10146797 0.10149983 0.10154830
0.10163517 0.10166125 0.10169556 0.10179290
0.10181829 0.10184113 0.10184938 0.10189285
0.10190171 0.10193781 0.10195155 0.10201479
0.10209198 0.10212712 0.10215474 0.10306120
0.10310020 0.10312987 0.10324877 0.10326148
0.10327583 0.10330740 0.10336595 0.10337489
0.10338466 0.10339633 0.10340834 0.10929118
0.10939875 0.10946359 0.11082588 0.11089093
0.11092217 0.11099658 0.11105455 0.11113946
0.11114750 0.11116780 0.11119577 0.11127199
0.11128584 0.11130419 0.11133215 0.11133830
0.11135702 0.11136361 0.11138148 0.11147487
0.11150519 0.11151587 0.11152919 0.11297075
0.11300200 0.11304881 0.11311696 0.11313394
0.11316656 0.11319840 0.11321735 0.11322168
0.11322727 0.11323396 0.11324303 0.11325542
0.11326672 0.11328055 0.11329114 0.11329902
0.11330931 0.11332744 0.11333499 0.11338142
0.11338956 0.11340003 0.11340255 0.12119327
0.12120975 0.12124968 0.12264628 0.12267715
0.12272495 0.12277625 0.12280781 0.12282683
0.12288864 0.12293567 0.12294163 0.12379782
0.12382137 0.12384787 0.12394077 0.12438556
0.12440237 0.12463004 0.12464738 0.12465330
0.12475132 0.12475785 0.12477070 0.12478786
0.12479787 0.12480080 0.12481238 0.12482684
0.12490757 0.12491943 0.12492537 0.12493698
0.12495068 0.12495685 0.12496349 0.13087298
0.13088398 0.13091888 0.13223620 0.13224405
0.13225849 0.13232647 0.13247056 0.13247388
0.13248178 0.13261821 0.13263259 0.13334597
0.13336686 0.13340539 0.13375633 0.13379342
0.13380838 0.13385909 0.13388209 0.13389568
0.13391345 0.13395074 0.13396265 0.13397914
0.13400645 0.13402216 0.13403306 0.13411472
0.13416952 0.13420575 0.13421769 0.13424045
0.13425048 0.13426050 0.13434759 0.13827310
0.13828451 0.13832937 0.13922973 0.13929163
0.13947674 0.13948733 0.13956648 0.13963784
0.13968938 0.13971682 0.13974486 0.13982885
0.13985570 0.13986732 0.13988234 0.13990840
0.13992828 0.13993680 0.14005787 0.14006630
0.14008216 0.14010412 0.14011107 0.14203553
0.14223535 0.14225600 0.14227391 0.14264685
0.14265854 0.14286305 0.14292161 0.14302978
0.14317827 0.14326133 0.14332706 0.14334953
0.14342468 0.14346873 0.14354978 0.14356878
0.14360926 0.14509731 0.14511168 0.14528621
0.14530081 0.14533424 0.14538116 0.14543805
0.14554374 0.14588716 0.14589931 0.14594147
0.14595136 0.14599265 0.14600668 0.14602830
0.14603571 0.14605298 0.14605611 0.14609594
0.14611672 0.14617243 0.14626110 0.14630197
0.14633044 0.14836800 0.14843845 0.14848606
0.14856912 0.14859169 0.14865226 0.14867356
0.14869551 0.16099269 0.16101661 0.16105665
0.16228329 0.16231262 0.16232601 0.16249939
0.16253102 0.16254734 0.16280757 0.16281231
0.16283643 0.16395184 0.16398107 0.16399004
0.16417091 0.16419282 0.16428449 0.16429368
0.16431125 0.16432017 0.16433143 0.16435044
0.16435272 0.16436565 0.16437110 0.16438950
0.16440370 0.18051660 0.18053044 0.18056721
0.18116529 0.18119102 0.18134321 0.18136394
0.18137417 0.18155095 0.18157066 0.18159321
0.18166212 0.19176335 0.19184933 0.19211223
0.21776696
Fermi Energy [eV] : 5.925740
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27364493 -0.24635154 -0.23746124 -0.23742548
-0.23739379 -0.23696868 -0.23695094 -0.23485501
-0.22803925 -0.22802036 -0.22801080 -0.22749633
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-0.20798685 -0.20796641 -0.20790951 -0.20770855
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-0.19979348 -0.19894041 -0.19889013 -0.19886896
-0.19886323 -0.19884499 -0.19860494 -0.19856346
-0.19854543 -0.19843298 -0.19842157 -0.19838794
-0.19831734 -0.19830038 -0.19828951 -0.19821691
-0.19821204 -0.19815934 -0.19811054 -0.19808074
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-0.19043550 -0.19004674 -0.19003421 -0.19002555
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-0.14173830 -0.14173156 -0.14171033 -0.14170484
-0.14167455 -0.14166549 -0.14163026 -0.13510097
-0.13377822 -0.13376456 -0.13368601 -0.13332805
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-0.13297106 -0.13292688 -0.13291151 -0.13282617
-0.13280050 -0.13277606 -0.13275776 -0.13274824
-0.13269819 -0.13268039 -0.13264307 -0.13263444
-0.13261792 -0.13261313 -0.13259358 -0.11363304
-0.11102542 -0.11101683 -0.11101362 -0.11058818
-0.11057850 -0.11057205 -0.11051679 -0.11050708
-0.11040542 -0.11040295 -0.11039743 -0.10120905
-0.09672472 -0.09665407 -0.09647550 -0.09590843
-0.09577881 -0.09409168 -0.09347795 -0.09343177
-0.09321184 -0.09279196 -0.09272659 -0.09268221
-0.09265781 -0.09263854 -0.09260162 -0.09250732
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-0.09218750 -0.09215278 -0.09213330 -0.09208300
-0.09206360 -0.08970840 -0.08950161 -0.08942325
-0.08932576 -0.08925200 -0.08922416 -0.08922281
-0.08919531 -0.08914224 -0.08911081 -0.08910202
-0.08908731 -0.07645468 -0.07444581 -0.07444364
-0.07443240 -0.07378257 -0.07376163 -0.07374312
-0.07371631 -0.07370320 -0.07361772 -0.07360673
-0.07359563 -0.06635842 -0.06495493 -0.06494201
-0.06488694 -0.06225236 -0.06008848 -0.06005720
-0.06002961 -0.05787930 -0.05784680 -0.05781946
-0.05780029 -0.05777384 -0.05775225 -0.05763281
-0.05761601 -0.05728666 -0.05727424 -0.05721548
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-0.05717944 -0.05711932 -0.05709534 -0.05708401
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-0.04260243 -0.04259160 -0.04255626 -0.04255305
-0.04253187 -0.04232445 -0.04228444 -0.04226603
-0.04226186 -0.04223863 -0.04223652 -0.04221026
-0.04217748 -0.04211794 -0.04210625 -0.04210374
-0.04209073 -0.04208099 -0.04206762 -0.04206656
-0.04205307 -0.04200859 -0.04200317 -0.04198350
-0.04196825 -0.04195501 -0.04194521 -0.04193128
-0.04192393 -0.03024129 -0.02882207 -0.02881100
-0.02878727 -0.02799807 -0.02797693 -0.02749874
-0.02745924 -0.02745731 -0.02740849 -0.02739037
-0.02736803 -0.02733163 -0.02732129 -0.02731699
-0.02727234 -0.02727086 -0.02724106 -0.02710969
-0.02709397 -0.02709157 -0.02708255 -0.02707176
-0.02703169 -0.01963369 -0.01948818 -0.01944458
-0.01941983 -0.01935488 -0.01930854 -0.01106638
-0.01045245 -0.01042823 -0.01041408 -0.00963697
-0.00963049 -0.00962219 -0.00962217 -0.00961288
-0.00959489 -0.00957340 -0.00956616 -0.00405407
-0.00395009 -0.00393710 -0.00391826 -0.00277041
-0.00274294 -0.00271446 -0.00252926 -0.00211547
-0.00211103 -0.00210809 -0.00209030 -0.00207601
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-0.00201919 -0.00200922 -0.00199475 -0.00198092
-0.00196630 -0.00195166 -0.00194684 0.02612266
0.02617762 0.02619589 0.03039247 0.03333004
0.03334929 0.03338600 0.03371193 0.03375259
0.03377626 0.03383624 0.03391971 0.03393127
0.03393922 0.03398552 0.03400492 0.03402898
0.03419982 0.03420900 0.03421030 0.03425588
0.03426991 0.03427724 0.03430405 0.03430763
0.03431701 0.03433126 0.03433907 0.03434602
0.03435776 0.03438051 0.03440104 0.03441559
0.03442607 0.03443015 0.03446518 0.03634242
0.03634733 0.03636869 0.03680482 0.03689474
0.03707528 0.03708877 0.03711528 0.03713335
0.03715918 0.03717457 0.03719461 0.03728437
0.03736630 0.03739468 0.03739815 0.03741839
0.03744393 0.03745807 0.03754122 0.03754477
0.03755627 0.03756877 0.03758031 0.04627574
0.04629049 0.04631590 0.04706040 0.04754546
0.04756259 0.04757795 0.04766154 0.04903204
0.04905924 0.04906191 0.05077011 0.05082088
0.05093997 0.05094777 0.05095440 0.05095951
0.05097208 0.05097906 0.05102833 0.05328171
0.05328761 0.05330562 0.05440027 0.05454128
0.05455546 0.05455946 0.05456588 0.05459628
0.05466236 0.05466931 0.05469307 0.05788583
0.05789920 0.05793991 0.06040738 0.06173051
0.06183207 0.06185387 0.06187744 0.06190459
0.06221932 0.06224387 0.06225224 0.06230200
0.06235643 0.06236195 0.06236841 0.06238290
0.06239388 0.06240831 0.06241323 0.06242752
0.06243753 0.06245403 0.06253889 0.06255154
0.06257636 0.06259332 0.06261212 0.06261824
0.06263459 0.06441907 0.06444110 0.06454186
0.06530581 0.06541236 0.06546279 0.06552840
0.06553630 0.06556944 0.06558541 0.06561905
0.06564843 0.06565161 0.06570415 0.06572537
0.06574934 0.06575923 0.06576523 0.06577342
0.06579207 0.06581289 0.06582771 0.06584075
0.06585696 0.06608191 0.06609365 0.06612273
0.06627603 0.06630229 0.06632854 0.06673510
0.06681256 0.06685266 0.06686616 0.06689264
0.06694115 0.06697070 0.06699080 0.06704065
0.06706356 0.06707600 0.06708908 0.06720706
0.06723155 0.06728348 0.06730295 0.06731147
0.06732169 0.06882162 0.06884864 0.06887888
0.06901105 0.06901972 0.06904795 0.06906176
0.06906729 0.06909322 0.06909885 0.06911366
0.06911913 0.06912272 0.06913725 0.06914390
0.06916654 0.06917109 0.06918104 0.06920466
0.06921392 0.06922279 0.06923801 0.06927251
0.06929567 0.08357111 0.08360690 0.08363541
0.08753145 0.08760805 0.08761177 0.08842463
0.08843975 0.08848896 0.09067433 0.09069474
0.09070945 0.09073229 0.09076696 0.09078935
0.09079359 0.09081377 0.09089090 0.09097998
0.09098426 0.09099376 0.09106236 0.09106826
0.09108761 0.09111021 0.09111779 0.09118483
0.09121470 0.09128749 0.09130128 0.09140644
0.09183960 0.09185134 0.09188745 0.09224733
0.09225296 0.09225500 0.09249968 0.09256816
0.09257910 0.09258359 0.09266087 0.09266831
0.09290044 0.09291415 0.09291999 0.09298234
0.09299186 0.09299585 0.09300325 0.09300597
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0.09309974 0.09310986 0.09319217 0.09327111
0.09328393 0.09329014 0.09330599 0.09330784
0.09337668 0.09339355 0.09339871 0.09552929
0.09557647 0.09561599 0.09662500 0.09664269
0.09667051 0.09682966 0.09685651 0.09687981
0.09688476 0.09688863 0.09689176 0.09699895
0.09700859 0.09701390 0.09701805 0.09703021
0.09703639 0.09705428 0.09710364 0.09713300
0.09750121 0.09751636 0.09752733 0.09760126
0.09762327 0.09763090 0.09772659 0.09775807
0.09776059 0.09777408 0.09778115 0.09779288
0.09780765 0.09781162 0.09781765 0.10064996
0.10066739 0.10075132 0.10121076 0.10146939
0.10149525 0.10153328 0.10157378 0.10162090
0.10170168 0.10172863 0.10177392 0.10185687
0.10188672 0.10190083 0.10191162 0.10195949
0.10196741 0.10200776 0.10202008 0.10207769
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0.10315648 0.10319990 0.10330488 0.10332230
0.10334212 0.10335221 0.10342649 0.10344299
0.10345483 0.10346434 0.10347248 0.10934840
0.10946010 0.10952901 0.11088236 0.11095963
0.11098737 0.11104880 0.11111095 0.11119575
0.11120476 0.11122165 0.11126299 0.11133043
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0.11141853 0.11142278 0.11144489 0.11152984
0.11155704 0.11157026 0.11159452 0.11302675
0.11305135 0.11311822 0.11318030 0.11319506
0.11322779 0.11326446 0.11327620 0.11328171
0.11328555 0.11329680 0.11330850 0.11331454
0.11332527 0.11334502 0.11334819 0.11337921
0.11338358 0.11339974 0.11341108 0.11345434
0.11346823 0.11347724 0.11348100 0.12125708
0.12127592 0.12132095 0.12271621 0.12273414
0.12278356 0.12283054 0.12286679 0.12289125
0.12295559 0.12299199 0.12300150 0.12386230
0.12388073 0.12390621 0.12401677 0.12444476
0.12446799 0.12469053 0.12470620 0.12471524
0.12481180 0.12482016 0.12483061 0.12484329
0.12485567 0.12486352 0.12486818 0.12488714
0.12497581 0.12498048 0.12498454 0.12500255
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0.13396660 0.13400914 0.13401627 0.13403701
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0.13430361 0.13431229 0.13440019 0.13832782
0.13834312 0.13838865 0.13929120 0.13934722
0.13952688 0.13954150 0.13962394 0.13969317
0.13974383 0.13977229 0.13979701 0.13988626
0.13991046 0.13992369 0.13993718 0.13996657
0.13998479 0.13999396 0.14010924 0.14011401
0.14013080 0.14016221 0.14016945 0.14208129
0.14228028 0.14229869 0.14232792 0.14269432
0.14269655 0.14290750 0.14296937 0.14308481
0.14321701 0.14329278 0.14338455 0.14340580
0.14347621 0.14353003 0.14360900 0.14362794
0.14366502 0.14514393 0.14515733 0.14532964
0.14535250 0.14538326 0.14542810 0.14549848
0.14560553 0.14593017 0.14594661 0.14598916
0.14600816 0.14603614 0.14605823 0.14607353
0.14608881 0.14609560 0.14610686 0.14615288
0.14616055 0.14621129 0.14630385 0.14635605
0.14637989 0.14840997 0.14850342 0.14853239
0.14860329 0.14863422 0.14869408 0.14871507
0.14875369 0.16104529 0.16107230 0.16110892
0.16233652 0.16237042 0.16238314 0.16254833
0.16258110 0.16259687 0.16285035 0.16287141
0.16287935 0.16399562 0.16402643 0.16403894
0.16420926 0.16424761 0.16432967 0.16433564
0.16435463 0.16436932 0.16438551 0.16439126
0.16440230 0.16440896 0.16442517 0.16443756
0.16444203 0.18055629 0.18057492 0.18060757
0.18120909 0.18124938 0.18139691 0.18140125
0.18141696 0.18158590 0.18161437 0.18163249
0.18170789 0.19180380 0.19197213 0.19243348
Fermi Energy [eV] : 5.236381
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21577643 0.21604344 0.21610807 0.21620521
0.21632103 0.21747503 0.21978488 0.22018152
0.22023744 0.22029236 0.22034976 0.23301107
0.23491506 0.23492068 0.23494237 0.23549109
0.23550089 0.23645928 0.23764292 0.23768905
0.23769860 0.23791304 0.23795527 0.23812672
0.23816753 0.23817341 0.23830638 0.23832242
0.23833944 0.24419258 0.24829171 0.24835090
0.24837618 0.24941473 0.24944373 0.24946116
0.24960411 0.24961619 0.24977299 0.25001313
0.25004994 0.25009018 0.25011372 0.25013260
0.25014874 0.25017283 0.25018322 0.25020273
0.25021470 0.25022479 0.25023192 0.25023738
0.25025280 0.25025822 0.25027527 0.25029018
0.25033564 0.25257360 0.25270833 0.25272605
0.25273216 0.25279747 0.25280890 0.25980577
0.26248395 0.26260473 0.26264665 0.26480972
0.26494287 0.26528473 0.26530293 0.26532737
0.26578795 0.26583125 0.26587410 0.26590659
0.26592821 0.26599836 0.26602785 0.26605924
0.26606845 0.26626050 0.26629942 0.26631043
0.26634056 0.26634502 0.26636402 0.26638453
0.26691476 0.26693093 0.26695219 0.26713509
0.26752579 0.26758448 0.26759521 0.26764213
0.26766662 0.26772347 0.26774843 0.26775446
0.26779055 0.26779563 0.26780373 0.26781853
0.26783829 0.26787887 0.26788006 0.26789286
0.26791084 0.26794824 0.26797355 0.26798200
0.26799504 0.26803350 0.26803895 0.26804363
0.26805214 0.26807171 0.26808242 0.26809815
0.26810884 0.26813645 0.26814850 0.26816771
0.26819597 0.27334152 0.27510073 0.27516817
0.27521512 0.27644173 0.27647297 0.27648907
0.27657766 0.27674275 0.27676672 0.27683721
0.27686945 0.27688562 0.27690109 0.27692806
0.27694854 0.27695385 0.27698131 0.27700859
0.27702756 0.27703690 0.27706685 0.27708251
0.27713288 0.27866293 0.27917206 0.27923155
0.27927214 0.27985037 0.27988425 0.27993016
0.28008669 0.28010853 0.28011475 0.28012041
0.28014166 0.28015016 0.28021903 0.28024012
0.28031533 0.28036205 0.28036949 0.28041552
0.28043247 0.28044646 0.28044760 0.28048459
0.28051571 0.28292387 0.28293849 0.28294654
0.28342114 0.28378433 0.28381414 0.28403401
0.28404704 0.28407379 0.28414872 0.28416372
0.28417409 0.28418107 0.28420162 0.28421676
0.28422603 0.28423851 0.28425001 0.28425501
0.28427186 0.28428419 0.28429907 0.28430534
0.28432024 0.28432582 0.28437247 0.28437815
0.28441363 0.28443471 0.28444919 0.28446997
0.28447788 0.28449936 0.28451210 0.28453400
0.28454773 0.28770715 0.28775880 0.28777400
0.29333215 0.29416108 0.29422570 0.29423715
0.29468693 0.29470296 0.29509022 0.29511863
0.29515173 0.29530018 0.29530783 0.29532663
0.29533590 0.29535226 0.29536583 0.29541870
0.29543670 0.29545080 0.29565860 0.29568614
0.29569343 0.29571034 0.29571183 0.29573920
0.29900402 0.29903012 0.29907696 0.29910196
0.30009269 0.30015350 0.30016227 0.30019728
0.30020993 0.30035046 0.30036152 0.30038987
0.30042559 0.30044992 0.30045169 0.30060853
0.30062228 0.30063821 0.30065596 0.30068146
0.30070945 0.30071464 0.30072479 0.30073074
0.30341415 0.30354289 0.30359265 0.30359975
0.30524473 0.30525088 0.30526242 0.30552818
0.30553322 0.30554465 0.30561073 0.30562491
0.30650913 0.30661360 0.30662901 0.30664279
0.30704971 0.30705521 0.30706236 0.30720090
0.30720364 0.30730105 0.30730476 0.30731413
0.30731981 0.30732554 0.30734126 0.30735926
0.30737310 0.30737572 0.30739310 0.30739770
0.30748111 0.30750546 0.30751300 0.30754175
0.30815218 0.30816049 0.30816619 0.30869841
0.30872180 0.30890765 0.30891236 0.30892748
0.30917492 0.30918700 0.30920072 0.30934045
0.31059492 0.31060350 0.31060900 0.31097281
0.31097677 0.31101525 0.31112449 0.31116019
0.31116701 0.31118283 0.31119108 0.31121417
0.31123441 0.31125098 0.31126073 0.31133415
0.31137408 0.31138671 0.31140307 0.31141679
0.31148692 0.31149911 0.31150259 0.31154399
0.31628659 0.31629746 0.31631733 0.31669109
0.31704005 0.31705172 0.31707523 0.31725663
0.31756068 0.31757190 0.31758303 0.31759591
0.31760553 0.31760872 0.31763004 0.31764548
0.31766768 0.31768423 0.31785432 0.31786513
0.31787689 0.31793064 0.31797840 0.31801698
0.31805808 0.31807094 0.31883787 0.32220104
0.32220884 0.32224799 0.32334606 0.32335095
0.32335937 0.32336563 0.32339013 0.32340230
0.32341620 0.32341956 0.32349377 0.32350581
0.32351366 0.32352896 0.32356112 0.32606919
0.32665519 0.32668710 0.32670105 0.32784613
0.32787476 0.32788534 0.32796595 0.32797079
0.32799075 0.32799881 0.32800931 0.32801207
0.32803288 0.32805985 0.32819175 0.32820770
0.32821502 0.32822391 0.32823780 0.32824114
0.32824836 0.32827109 0.32827715 0.32922014
0.32923040 0.32925619 0.32943710 0.32944939
0.32950532 0.32952324 0.32953320 0.32957651
0.32958708 0.32959318 0.32959976 0.32963378
0.32966858 0.32968589 0.32969115 0.32970106
0.32973479 0.32974843 0.32976437 0.32977589
0.32980538 0.32981165 0.32982420 0.32984603
0.32985259 0.32986390 0.33008729 0.33010342
0.33011182 0.33035473 0.33036032 0.33036644
0.33044309 0.33045928 0.33046326 0.33697109
0.33700778 0.33701481 0.33771573 0.33781026
0.33784132 0.33793269 0.33795469 0.33801218
0.33817354 0.33818049 0.33820721 0.33821534
0.33826144 0.33827043 0.33828270 0.33832062
0.33836550 0.33841475 0.33844249 0.33845118
0.33855041 0.33858478 0.33861071 0.33869611
0.33946533 0.33946786 0.33947773 0.33979744
0.33980271 0.33980690 0.33994532 0.33995269
0.33996047 0.33998189 0.33998425 0.33998549
0.33999329 0.34000623 0.34008385 0.34009088
0.34013605 0.34013783 0.34013973 0.34023657
0.34024287 0.34024709 0.34027224 0.35086042
0.35087913 0.35090452 0.35117523 0.35146366
0.35151028 0.35151719 0.35153662 0.35155373
0.35163011 0.35165653 0.35166174 0.35421491
0.35422797 0.35423318 0.35465184 0.35469986
0.35472605 0.35475613 0.35477117 0.35479971
0.35482507 0.35485160 0.35488491 0.35628034
0.35678499 0.35681902 0.35683424 0.35744821
0.35746659 0.35762965 0.35763839 0.35767079
0.35774891 0.35776666 0.35779478 0.35785928
0.35787524 0.35788908 0.35801144 0.35802850
0.35803650 0.35808699 0.35810410 0.35818470
0.35819798 0.35821671 0.35826052 0.35863775
0.35950165 0.35952022 0.35952652 0.36021653
0.36023421 0.36024645 0.36027736 0.36029107
0.36034272 0.36034728 0.36036217 0.36047277
0.36048703 0.36050125 0.36050705 0.36051995
0.36053409 0.36054182 0.36056370 0.36064944
0.36065518 0.36077180 0.36077407 0.36079034
0.36080159 0.36081526 0.36083359 0.36084012
0.36084921 0.36305371 0.36306355 0.36308248
0.36331022 0.36361556 0.36362582 0.36363637
0.36365253 0.36365773 0.36374256 0.36374711
0.36376817 0.36389310 0.36390021 0.36390567
0.36390895 0.36391100 0.36392079 0.36392461
0.36392562 0.36394373 0.36399329 0.36399624
0.36400659 0.36537947 0.36548804 0.36553590
0.36554850 0.36566506 0.36568255 0.36568867
0.36568975 0.36571582 0.36572323 0.36574457
0.36576188 0.36579107 0.36581221 0.36583831
0.36586588 0.36587754 0.36588477 0.36591525
0.36591858 0.36592762 0.36593080 0.36594173
0.36596534 0.37135314 0.37137642 0.37139356
0.37174559 0.37174969 0.37182343 0.37183350
0.37183526 0.37188231 0.37190549 0.37191599
0.37200907 0.38235644 0.38288386 0.38293076
0.38293822 0.38379567 0.38380632 0.38382193
0.38386187 0.38387034 0.38394981 0.38396559
0.38399746 0.38473432 0.38474709 0.38478253
0.38509421 0.38513645 0.38514727 0.38517267
0.38521659 0.38523813 0.38528211 0.38530078
0.38531106 0.39313645 0.39341556 0.39342222
0.39343998 0.39495357 0.39495948 0.39497268
0.39497791 0.39498346 0.39498651 0.39498994
0.39500051 0.39506241 0.39506471 0.39506802
0.39507317 0.39507864 0.39508221 0.39509497
0.39511081 0.39520707 0.39521923 0.39522207
0.39527112 0.39646250 0.39650556 0.39651820
0.39726169 0.39728010 0.39729112 0.39774808
0.39776593 0.39778078 0.39784134 0.39785408
0.39785492 0.39786160 0.39788264 0.39788423
0.39798714 0.39799164 0.39799839 0.39803643
0.39804367 0.39809543 0.39809630 0.39810262
0.39821980 0.40298118 0.40426573 0.40427024
0.40427793 0.40631186 0.40634306 0.40635463
0.40678580 0.40679407 0.40681656 0.40697409
0.40701194 0.40705833 0.40705980 0.40707307
0.40707840 0.40716289 0.40723401 0.40729013
0.40732390 0.40736124 0.40737590 0.40739382
0.40741856 0.40743894 0.40746247 0.40746940
0.40747364 0.40748077 0.40748697 0.40754022
0.40755659 0.40756372 0.40757327 0.40758626
0.40760845 0.40765407 0.40780114 0.40781551
0.40781738 0.40811684 0.40812673 0.40817049
0.40817780 0.40818660 0.40823944 0.40824420
0.40824761 0.40940020 0.40942427 0.40950239
0.40953962 0.40954862 0.40963038 0.40967044
0.40967201 0.40968377 0.40969050 0.40973225
0.40975169 0.40975479 0.40976354 0.40979319
0.40980278 0.40984190 0.40985461 0.40986597
0.40986805 0.40992636 0.40995749 0.40997597
0.40998629 0.41080250 0.41086344 0.41088457
0.41091046 0.41092747 0.41093392 0.41096262
0.41096821 0.41097549 0.41102989 0.41105631
0.41107181 0.41111260 0.41112238 0.41113066
0.41114348 0.41115176 0.41115604 0.41115982
0.41116186 0.41122151 0.41123608 0.41124559
0.41126106 0.41461888 0.41463873 0.41467871
0.41526875 0.41531311 0.41534135 0.41536090
0.41538774 0.41539372 0.41541538 0.41547540
0.41548256 0.41550096 0.41551598 0.41555080
0.41557168 0.41558890 0.41561197 0.41565238
0.41567319 0.41571897 0.41573347 0.41575804
0.41578544 0.41761661 0.41762893 0.41772815
0.41778673 0.41780268 0.41781118 0.41782639
0.41783394 0.41784466 0.41788677 0.41789469
0.41790659 0.41793235 0.41793538 0.41794129
0.41794915 0.41795334 0.41797062 0.41798049
0.41801539 0.41803866 0.41805279 0.41808036
0.41809826 0.43324211 0.43380524 0.43382918
0.43384669 0.43430799 0.43431420 0.43433569
0.43434153 0.43437623 0.43439896 0.43441095
0.43442981 0.45044141 0.45044880 0.45101837
0.45105697 0.45108793 0.45172384 0.45173103
0.45174373 0.45183712 0.45184368 0.45184704
0.45200441 0.45382313 0.45385853 0.45388089
0.45392760 0.45395292 0.45398900 0.45405676
0.45405880 0.45406534 0.45410610 0.45411784
0.45421510 0.45481875 0.45587623 0.45589759
0.45590409 0.45594568 0.45595244 0.45631027
0.45636724 0.45638009 0.45638429 0.45681048
0.45682210 0.45682573 0.45700921 0.46498204
0.46504398 0.46506703 0.46621426 0.46687643
0.46692493 0.46694878 0.46698939 0.46700404
0.46701025 0.46702067 0.46706469 0.46763612
0.46763725 0.46766927 0.46767301 0.46767556
0.46769045 0.46770244 0.46771204 0.46772294
0.46774353 0.46774998 0.46775220 0.47137084
0.47142750 0.47146522 0.47170540 0.47188090
0.47192605 0.47195507 0.47197720 0.47201023
0.47208449 0.47211208 0.47213775 0.47225253
0.47226469 0.47227268 0.47228318 0.47231910
0.47232798 0.47234531 0.47235533 0.47237035
0.47237766 0.47242821 0.47244182 0.47480583
0.47481911 0.47485591 0.47588876 0.47589214
0.47590356 0.47591066 0.47592146 0.47601986
0.47602813 0.47603456 0.47611620 0.48248311
0.48250518 0.48252198 0.48385867 0.48522603
0.48523519 0.48525119 0.48542816 0.48544141
0.48545280 0.48546405 0.48547140 0.48563523
0.48565495 0.48565631 0.48568540 0.48570237
0.48576235 0.48576903 0.48580515 0.48582085
0.48584866 0.48585432 0.48592123 0.48648171
0.48650814 0.48684196 0.48684698 0.48687297
0.48694963 0.48695135 0.48696488 0.48699994
0.48703017 0.48703761 0.48717201 0.48718003
0.48719495 0.48720137 0.48721368 0.48755031
0.48756800 0.48758693 0.48842382 0.48847883
0.48848614 0.48871805 0.48874134 0.48875513
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0.48939890 0.48942966 0.48944967 0.48949306
0.48951451 0.48952131 0.48953729 0.48954474
0.48955317 0.48955927 0.48958074 0.49138475
0.49138571 0.49141243 0.49232466 0.49232518
0.49235040 0.49235839 0.49239169 0.49240865
0.49255853 0.49279983 0.49284054 0.49287624
0.49308477 0.49313549 0.49318753 0.49320372
0.49321573 0.49323307 0.49326000 0.49327016
0.49328616 0.49330307 0.49331125 0.49345436
0.49359857 0.49363470 0.49367583 0.49379404
0.49380243 0.49382726 0.49383047 0.49384389
0.49384930 0.49386462 0.49386612 0.49386796
0.49387236 0.49388239 0.49388984 0.49389425
0.49390420 0.49391833 0.49393364 0.49395552
0.49395627 0.49397546 0.49401086 0.49493507
0.49495834 0.49497586 0.49498445 0.49501568
0.49502581 0.49503395 0.49506210 0.49515191
0.49516964 0.49518058 0.49518185 0.49675473
0.49779433 0.49782747 0.49783227 0.49791336
0.49795001 0.49795562 0.49796123 0.49798633
0.49799859 0.49800511 0.49800798 0.49808580
0.49840120 0.49844184 0.49850598 0.49867930
0.49868838 0.50070064 0.50073751 0.50255607
0.50313429 0.50316444 0.50318332 0.50339701
0.50341653 0.50360723 0.50362317 0.50363127
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0.50569669 0.50569815 0.50570127 0.51375777
0.51385672 0.51387455 0.51391080 0.51392778
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0.51510860 0.51511698 0.51512501 0.51515925
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0.51573551 0.51592829 0.51594850 0.51595160
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0.51638639 0.51648673 0.51650238 0.51652565
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0.53766464 0.55901280 0.55905528 0.55926073
0.55929982 0.55933815 0.55948307 0.55950113
0.55950888 0.55951499 0.55962749 0.56064025
0.56065252 0.56066652 0.56081968 0.56082494
0.56082681 0.56083982 0.56084966 0.56091068
0.56091720 0.56092084 0.56095402 0.56097334
0.56100212 0.56101570 0.56101974 0.56102502
0.56103259 0.56103902 0.56108516 0.56669335
0.56672323 0.56675149 0.56677105 0.56865454
0.56868159 0.56869357 0.56906232 0.56907212
0.56907640 0.56911299 0.56911969 0.56914782
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3.41262055 3.41264195 3.41265415 3.41268526
3.41269253 3.41270207 3.41271204 3.41272846
3.41273974 3.41276248 3.41278405 3.41279650
3.41280868 3.41281434 3.41298720 3.41323767
3.41329519 3.41336507 3.41359675 3.41360615
3.41377129 3.41379558 3.41382762 3.41383095
3.41405831 3.41409216 3.41413299 3.41420272
3.41442627 3.41443822 3.41451001 3.41455826
3.41458026 3.41493863 3.41498906 3.41504007
3.41508357 3.41513898 3.41516515 3.41516737
3.41517965 3.41518794 3.41520060 3.41524517
3.41524940 3.41528019 3.41529531 3.41530008
3.41542045 3.41559305 3.41565290 3.41566001
3.41568768 3.41572463 3.41575874 3.41580501
3.41605316 3.41615906 3.41620846 3.41622883
3.41628243 3.41630062 3.41633360 3.41638547
3.41642846 3.41645516 3.41651779 3.41653669
3.41655396 3.41657432 3.41660165 3.41661207
3.41664296 3.41665892 3.41668567 3.41669268
3.41672463 3.41674104 3.41678283 3.41678907
3.41682084 3.41689728 3.41691574 3.41693920
3.41695392 3.41697018 3.41719451 3.41721646
3.41726618 3.41732225 3.41732955 3.41742142
3.41745224 3.41750123 3.41750940 3.41774462
3.41776847 3.41780769 3.41832788 3.41833862
3.41836159 3.41839185 3.41845971 3.41848408
3.41849761 3.41851895 3.41854594 3.41855226
3.41856225 3.41858311 3.41859275 3.41860006
3.41862059 3.41864238 3.41867901 3.41871408
3.41873258 3.41873407 3.41877189 3.41880728
3.41881760 3.41883009 3.41887051 3.41891613
3.41897998 3.41899072 3.41901752 3.41906911
3.41910357 3.41917264 3.41920502 3.41921199
3.41922540 3.41923767 3.41926135 3.41929331
3.41932456 3.41934375 3.41937171 3.41941422
3.41941526 3.41942742 3.41949101 3.41951234
3.41952283 3.41953725 3.41955012 3.41956488
3.41957544 3.41958830 3.41959284 3.41961376
3.41971677 3.41976754 3.41978269 3.41988362
3.41989917 3.41992680 3.41993339 3.41998296
3.42001586 3.42002966 3.42006535 3.42008199
3.42011274 3.42012959 3.42014297 3.42018037
3.42019972 3.42022583 3.42025586 3.42027078
3.42027431 3.42029518 3.42031068 3.42038178
3.42040480 3.42042755 3.42042930 3.42044954
3.42046387 3.42048768 3.42050605 3.42051041
3.42052321 3.42053651 3.42055807 3.42057053
3.42063083 3.42067131 3.42069117 3.42072763
3.42074817 3.42075602 3.42106370 3.42114306
3.42115064 3.42117452 3.42119494 3.42125762
3.42126872 3.42129034 3.42136010 3.42144102
3.42145764 3.42148673 3.42157341 3.42158101
3.42161704 3.42162847 3.42166664 3.42173655
3.42177058 3.42177524 3.42182146 3.42185669
3.42188332 3.42191103 3.42201223 3.42205865
3.42206208 3.42209374 3.42213459 3.42214097
3.42234779 3.42236207 3.42236912 3.42238267
3.42239213 3.42239979 3.42241294 3.42242863
3.42243308 3.42244679 3.42245430 3.42246785
3.42246905 3.42248129 3.42248886 3.42249340
3.42250556 3.42251803 3.42252589 3.42252894
3.42253706 3.42254304 3.42255907 3.42256456
3.42258002 3.42258450 3.42259444 3.42260543
3.42263537 3.42263902 3.42264054 3.42266194
3.42266727 3.42267433 3.42268028 3.42270897
3.42293609 3.42295236 3.42298741 3.42299279
3.42304292 3.42306905 3.42307566 3.42308056
3.42308843 3.42309919 3.42310976 3.42313415
3.42365544 3.42366971 3.42372401 3.42372983
3.42373872 3.42374515 3.47420433
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21482156 0.21611464 0.21619853 0.21623681
0.21635261 0.21645403 0.21989626 0.22015267
0.22034443 0.22038208 0.22042870 0.22045838
0.23326494 0.23506055 0.23507206 0.23509535
0.23562074 0.23563260 0.23663777 0.23778544
0.23781373 0.23784101 0.23805305 0.23806774
0.23830175 0.23832063 0.23832506 0.23842142
0.23843591 0.23844227 0.24438517 0.24843918
0.24846518 0.24850524 0.24953911 0.24957968
0.24960612 0.24972515 0.24979552 0.24990763
0.25016938 0.25020021 0.25020909 0.25021526
0.25028447 0.25030346 0.25030957 0.25031343
0.25033025 0.25033553 0.25034098 0.25034459
0.25036102 0.25036708 0.25037552 0.25039325
0.25041501 0.25044272 0.25272237 0.25284450
0.25285101 0.25286856 0.25291876 0.25293288
0.25997424 0.26263473 0.26278765 0.26282487
0.26494011 0.26506941 0.26540046 0.26545166
0.26547206 0.26590097 0.26593730 0.26597521
0.26601085 0.26603811 0.26611746 0.26613109
0.26616298 0.26617578 0.26636869 0.26640317
0.26644113 0.26645688 0.26646017 0.26647411
0.26647869 0.26702468 0.26704709 0.26706998
0.26725942 0.26767387 0.26768063 0.26771098
0.26775479 0.26782887 0.26784376 0.26786378
0.26787464 0.26789384 0.26791670 0.26792600
0.26793671 0.26794388 0.26798691 0.26800260
0.26804017 0.26804844 0.26807066 0.26807637
0.26808524 0.26809692 0.26813574 0.26814929
0.26815142 0.26816265 0.26820024 0.26821087
0.26822264 0.26822909 0.26823847 0.26824748
0.26829247 0.26832862 0.27347538 0.27521946
0.27528318 0.27534446 0.27656425 0.27659675
0.27662406 0.27670174 0.27684376 0.27687192
0.27693767 0.27697010 0.27698032 0.27701077
0.27705613 0.27707227 0.27707892 0.27709138
0.27710080 0.27712241 0.27713431 0.27715444
0.27719037 0.27722563 0.27876841 0.27926292
0.27932422 0.27937632 0.27997879 0.28003338
0.28006266 0.28018113 0.28019987 0.28021233
0.28022351 0.28023943 0.28025456 0.28030961
0.28033007 0.28042308 0.28044471 0.28047016
0.28053263 0.28054175 0.28054244 0.28055300
0.28057614 0.28059318 0.28305411 0.28306128
0.28309231 0.28354694 0.28388934 0.28391811
0.28413682 0.28414003 0.28420557 0.28425439
0.28426676 0.28427323 0.28428832 0.28430445
0.28432146 0.28432727 0.28433807 0.28435490
0.28435707 0.28438736 0.28439632 0.28441206
0.28442126 0.28443797 0.28447141 0.28448477
0.28449858 0.28453365 0.28454250 0.28456188
0.28456739 0.28458766 0.28460800 0.28462889
0.28463723 0.28465299 0.28780038 0.28785571
0.28788019 0.29348333 0.29429765 0.29434582
0.29435775 0.29481393 0.29482881 0.29523962
0.29525853 0.29527724 0.29541126 0.29542108
0.29545491 0.29546384 0.29547080 0.29548705
0.29553853 0.29554650 0.29555966 0.29579019
0.29579527 0.29580431 0.29580469 0.29582867
0.29584568 0.29911564 0.29918084 0.29921978
0.29925216 0.30020910 0.30027204 0.30028855
0.30031675 0.30033422 0.30046346 0.30049308
0.30049541 0.30052421 0.30054935 0.30056278
0.30071352 0.30072989 0.30074059 0.30075020
0.30079202 0.30081160 0.30082069 0.30083540
0.30084191 0.30352348 0.30365546 0.30371985
0.30372524 0.30532796 0.30534539 0.30535374
0.30561333 0.30562671 0.30563604 0.30570115
0.30571045 0.30662036 0.30670891 0.30672515
0.30674483 0.30715171 0.30715974 0.30716387
0.30729150 0.30730123 0.30739078 0.30741217
0.30741899 0.30742945 0.30743265 0.30744430
0.30745376 0.30747263 0.30747570 0.30748434
0.30750166 0.30759189 0.30759759 0.30761483
0.30763577 0.30825416 0.30826482 0.30826597
0.30878675 0.30882075 0.30899519 0.30900920
0.30902919 0.30926649 0.30928227 0.30928636
0.30942922 0.31071986 0.31073043 0.31073490
0.31108947 0.31110897 0.31114620 0.31125855
0.31126722 0.31128055 0.31131376 0.31132086
0.31132868 0.31134609 0.31135489 0.31136285
0.31145665 0.31147432 0.31149370 0.31151170
0.31152687 0.31160288 0.31161194 0.31162061
0.31164107 0.31639146 0.31640238 0.31641833
0.31679353 0.31713589 0.31714874 0.31717470
0.31736319 0.31766717 0.31767270 0.31768661
0.31768859 0.31769429 0.31771881 0.31774461
0.31774743 0.31776576 0.31777472 0.31794879
0.31796832 0.31799572 0.31804938 0.31808851
0.31810388 0.31814633 0.31815872 0.31891543
0.32230464 0.32232140 0.32234405 0.32344377
0.32344483 0.32345366 0.32346792 0.32348704
0.32349273 0.32349617 0.32350358 0.32358846
0.32359298 0.32359875 0.32360924 0.32364646
0.32616889 0.32675572 0.32678553 0.32680962
0.32794257 0.32797849 0.32798466 0.32805635
0.32806601 0.32808795 0.32809526 0.32810232
0.32811287 0.32811828 0.32815074 0.32829173
0.32829720 0.32830165 0.32830866 0.32832334
0.32833282 0.32834044 0.32836316 0.32836543
0.32931097 0.32933056 0.32935189 0.32953653
0.32955353 0.32962179 0.32962821 0.32966006
0.32966213 0.32968187 0.32969567 0.32970269
0.32973230 0.32976464 0.32978511 0.32979209
0.32980365 0.32982534 0.32983796 0.32985379
0.32985778 0.32989293 0.32989900 0.32991120
0.32993605 0.32994665 0.32996022 0.33017249
0.33018423 0.33019654 0.33043673 0.33044338
0.33044953 0.33051689 0.33052625 0.33055623
0.33708835 0.33710342 0.33711203 0.33780070
0.33792901 0.33794776 0.33802091 0.33804789
0.33809648 0.33825089 0.33829126 0.33830514
0.33831753 0.33835366 0.33837746 0.33838181
0.33841500 0.33844931 0.33850916 0.33854385
0.33855527 0.33865475 0.33867585 0.33870096
0.33877623 0.33956533 0.33956771 0.33957359
0.33989074 0.33990195 0.33990406 0.34002615
0.34003155 0.34003267 0.34006189 0.34007274
0.34007822 0.34008579 0.34008647 0.34018072
0.34018639 0.34021987 0.34022224 0.34023136
0.34031315 0.34031463 0.34032451 0.34036959
0.35098520 0.35101905 0.35103598 0.35133114
0.35157036 0.35161282 0.35161912 0.35164030
0.35165413 0.35171704 0.35173947 0.35175615
0.35431823 0.35431852 0.35436301 0.35479983
0.35484218 0.35484524 0.35485897 0.35487390
0.35491497 0.35492977 0.35495388 0.35497055
0.35638526 0.35689047 0.35692952 0.35694915
0.35756629 0.35758590 0.35773954 0.35776522
0.35779612 0.35785917 0.35788918 0.35791031
0.35795841 0.35797467 0.35798796 0.35811069
0.35812986 0.35813762 0.35818972 0.35821099
0.35828430 0.35830816 0.35831116 0.35835507
0.35872661 0.35958954 0.35961358 0.35961811
0.36030615 0.36031885 0.36033857 0.36036403
0.36039888 0.36041947 0.36042814 0.36044190
0.36056956 0.36057847 0.36059145 0.36059251
0.36059877 0.36060317 0.36062183 0.36063603
0.36071719 0.36072725 0.36086082 0.36087603
0.36087750 0.36089013 0.36090046 0.36091629
0.36092714 0.36093297 0.36316302 0.36318458
0.36319298 0.36345313 0.36371815 0.36373508
0.36373910 0.36374707 0.36375876 0.36383274
0.36384726 0.36386153 0.36397753 0.36399422
0.36400363 0.36401212 0.36401717 0.36402226
0.36402593 0.36404339 0.36405239 0.36407388
0.36408723 0.36409536 0.36549814 0.36560967
0.36563953 0.36564284 0.36578419 0.36579044
0.36580066 0.36580846 0.36581960 0.36582568
0.36584157 0.36585449 0.36590812 0.36591475
0.36593201 0.36596867 0.36599238 0.36600021
0.36600895 0.36601291 0.36601884 0.36602872
0.36603531 0.36605787 0.37145029 0.37147251
0.37148662 0.37183001 0.37185338 0.37191085
0.37192897 0.37194304 0.37197362 0.37200084
0.37200521 0.37209771 0.38247423 0.38299672
0.38302620 0.38303073 0.38388735 0.38389211
0.38390984 0.38394837 0.38395895 0.38405638
0.38407198 0.38407860 0.38482936 0.38484186
0.38489416 0.38517236 0.38521980 0.38524187
0.38525797 0.38530425 0.38531739 0.38536580
0.38540523 0.38541384 0.39326178 0.39351592
0.39352143 0.39354898 0.39505280 0.39506067
0.39507098 0.39507981 0.39508289 0.39508995
0.39509514 0.39509804 0.39516003 0.39516334
0.39516703 0.39517224 0.39518049 0.39518447
0.39520211 0.39520740 0.39530050 0.39531954
0.39532076 0.39534799 0.39657987 0.39661357
0.39662539 0.39734694 0.39736203 0.39738062
0.39782948 0.39784293 0.39785585 0.39792376
0.39792549 0.39794137 0.39794423 0.39795114
0.39796034 0.39805903 0.39807062 0.39807704
0.39810785 0.39811848 0.39818306 0.39818990
0.39819867 0.39828912 0.40308266 0.40435224
0.40435330 0.40436642 0.40640603 0.40643132
0.40643835 0.40686961 0.40688108 0.40689572
0.40706134 0.40711705 0.40713744 0.40714531
0.40714993 0.40718088 0.40724855 0.40731289
0.40737329 0.40739950 0.40745400 0.40745991
0.40746585 0.40749730 0.40752049 0.40753328
0.40753870 0.40754798 0.40755450 0.40757063
0.40761181 0.40763683 0.40764174 0.40765198
0.40766849 0.40768548 0.40774545 0.40787953
0.40789303 0.40789726 0.40818868 0.40820820
0.40823982 0.40824825 0.40826490 0.40831152
0.40831709 0.40832283 0.40948171 0.40951415
0.40958487 0.40962751 0.40964970 0.40970716
0.40975161 0.40975791 0.40976743 0.40978197
0.40982670 0.40983676 0.40985017 0.40986253
0.40987103 0.40989639 0.40991954 0.40993594
0.40994916 0.40995277 0.41001398 0.41004504
0.41006769 0.41008552 0.41090159 0.41095882
0.41098849 0.41100642 0.41103136 0.41104194
0.41106231 0.41107102 0.41107817 0.41112630
0.41115401 0.41117448 0.41121268 0.41122183
0.41123508 0.41123916 0.41124404 0.41125452
0.41125967 0.41126416 0.41130260 0.41132088
0.41132568 0.41133643 0.41471270 0.41472827
0.41478514 0.41533397 0.41539029 0.41541759
0.41544198 0.41546888 0.41547940 0.41549710
0.41556050 0.41557306 0.41558350 0.41559417
0.41564453 0.41565207 0.41566098 0.41569032
0.41574378 0.41575149 0.41579430 0.41582290
0.41583546 0.41587579 0.41768798 0.41770133
0.41781818 0.41784681 0.41787332 0.41788876
0.41790001 0.41792253 0.41793854 0.41796813
0.41797887 0.41799407 0.41800524 0.41803371
0.41804101 0.41804456 0.41805337 0.41807365
0.41809073 0.41810557 0.41814494 0.41815987
0.41817290 0.41819286 0.43334706 0.43390585
0.43393580 0.43394393 0.43440482 0.43442427
0.43444174 0.43444806 0.43445919 0.43448921
0.43450368 0.43451114 0.45053635 0.45055093
0.45110207 0.45113582 0.45118470 0.45179550
0.45180999 0.45182286 0.45190911 0.45192170
0.45193210 0.45207748 0.45391274 0.45393297
0.45396320 0.45402506 0.45403100 0.45406421
0.45412769 0.45413742 0.45414441 0.45418289
0.45420233 0.45427886 0.45490159 0.45595839
0.45597812 0.45598460 0.45602453 0.45603538
0.45638972 0.45644610 0.45645479 0.45646065
0.45688904 0.45689885 0.45690070 0.45708611
0.46509112 0.46516505 0.46520294 0.46636478
0.46697518 0.46702063 0.46704838 0.46708143
0.46709690 0.46710294 0.46711400 0.46717249
0.46772141 0.46773819 0.46774519 0.46775709
0.46776815 0.46778871 0.46779845 0.46780724
0.46781228 0.46782427 0.46782706 0.46783936
0.47146017 0.47152611 0.47154843 0.47181261
0.47198285 0.47202590 0.47205788 0.47207529
0.47211979 0.47216499 0.47218745 0.47222077
0.47235621 0.47236299 0.47236372 0.47239303
0.47240676 0.47241335 0.47242792 0.47243636
0.47246141 0.47247306 0.47251642 0.47252376
0.47491483 0.47493517 0.47496062 0.47597896
0.47598366 0.47599117 0.47600684 0.47602002
0.47610365 0.47611133 0.47611480 0.47618559
0.48258109 0.48261359 0.48263496 0.48400714
0.48531492 0.48532776 0.48533801 0.48553220
0.48554674 0.48554983 0.48555980 0.48556241
0.48574338 0.48575862 0.48576213 0.48578019
0.48578533 0.48584356 0.48586379 0.48588609
0.48591703 0.48593613 0.48595327 0.48599140
0.48657260 0.48659070 0.48692625 0.48693888
0.48694395 0.48702045 0.48703696 0.48704337
0.48708298 0.48710076 0.48712006 0.48725064
0.48725244 0.48726105 0.48726904 0.48729338
0.48763385 0.48765946 0.48769267 0.48851332
0.48856735 0.48857688 0.48878765 0.48882233
0.48883178 0.48888140 0.48889438 0.48906330
0.48932544 0.48948396 0.48950826 0.48952487
0.48956584 0.48958892 0.48959503 0.48961108
0.48961885 0.48963462 0.48964502 0.48966552
0.49147013 0.49147975 0.49151003 0.49240516
0.49241856 0.49243308 0.49243609 0.49248300
0.49249670 0.49264966 0.49286809 0.49291896
0.49296186 0.49315290 0.49320314 0.49325741
0.49328419 0.49328851 0.49331290 0.49333817
0.49335510 0.49336309 0.49338544 0.49339789
0.49353239 0.49370822 0.49372814 0.49375766
0.49386944 0.49390036 0.49391407 0.49391755
0.49392738 0.49393243 0.49393804 0.49394974
0.49395160 0.49395722 0.49396313 0.49397173
0.49397875 0.49399142 0.49400397 0.49401643
0.49404811 0.49405563 0.49406365 0.49408749
0.49501271 0.49502470 0.49504107 0.49505644
0.49508610 0.49509769 0.49511231 0.49513379
0.49524973 0.49527282 0.49527490 0.49528660
0.49683307 0.49787404 0.49789987 0.49791177
0.49800101 0.49802185 0.49803529 0.49804286
0.49805763 0.49807219 0.49807799 0.49809851
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3.39414146 3.39419032 3.39423891 3.39446248
3.39453707 3.39472967 3.39477151 3.39485573
3.39494260 3.39509620 3.39511164 3.39514960
3.39515437 3.39522360 3.39526310 3.39532981
3.39536901 3.39543180 3.39548832 3.39549214
3.39550693 3.39552788 3.39557635 3.39559082
3.39564289 3.39564693 3.39569650 3.39579779
3.39582290 3.39584113 3.39587091 3.39588207
3.39591214 3.39591795 3.39592806 3.39597473
3.39600423 3.39601436 3.39605301 3.39607161
3.39608160 3.39609231 3.39611031 3.39614162
3.39615265 3.39616502 3.39617788 3.39619349
3.39622813 3.39626391 3.39632164 3.39633085
3.39635150 3.39891806 3.39904999 3.39907641
3.39913987 3.39973468 3.39979043 3.39981047
3.39983641 3.39984236 3.39988300 3.39995665
3.40000510 3.40100859 3.40150784 3.40160476
3.40163542 3.40468396 3.40665019 3.40671236
3.40677249 3.40685553 3.40690511 3.40694060
3.40697120 3.40752789 3.40756989 3.40763682
3.40764345 3.40770199 3.40771099 3.40774036
3.40797051 3.40807660 3.40820048 3.40823725
3.40824102 3.40829042 3.40832154 3.40832945
3.40837903 3.40839384 3.40842033 3.40848226
3.40851697 3.40853743 3.40855943 3.40868204
3.40944970 3.40950913 3.40959149 3.40965693
3.40974401 3.40975893 3.40982249 3.40989294
3.41007940 3.41021801 3.41024770 3.41027081
3.41036587 3.41040655 3.41044632 3.41053001
3.41056970 3.41061925 3.41075768 3.41077548
3.41078235 3.41088074 3.41088347 3.41091684
3.41096030 3.41100743 3.41102740 3.41104300
3.41104371 3.41105591 3.41107938 3.41111284
3.41111793 3.41112028 3.41116357 3.41120104
3.41123135 3.41125663 3.41126567 3.41128572
3.41130809 3.41130888 3.41132202 3.41133471
3.41134021 3.41134844 3.41136151 3.41137068
3.41139183 3.41141546 3.41142347 3.41143213
3.41146185 3.41146803 3.41148826 3.41173710
3.41175634 3.41178760 3.41179906 3.41180911
3.41184268 3.41192268 3.41195243 3.41200391
3.41202387 3.41208351 3.41211563 3.41212364
3.41212647 3.41214102 3.41217698 3.41218221
3.41221523 3.41255229 3.41256707 3.41257126
3.41258034 3.41263768 3.41266167 3.41267345
3.41270400 3.41271209 3.41272239 3.41273176
3.41275004 3.41276100 3.41278477 3.41280401
3.41281662 3.41283097 3.41283885 3.41300404
3.41325453 3.41331515 3.41338927 3.41361483
3.41362280 3.41379391 3.41381802 3.41384925
3.41385390 3.41407120 3.41410798 3.41414911
3.41422152 3.41444241 3.41445354 3.41452637
3.41457570 3.41460137 3.41495701 3.41501262
3.41506057 3.41510299 3.41516253 3.41518396
3.41518617 3.41520206 3.41520968 3.41521734
3.41526435 3.41526830 3.41530047 3.41531386
3.41531954 3.41543536 3.41561186 3.41566879
3.41567606 3.41570233 3.41574425 3.41577618
3.41582270 3.41606921 3.41617382 3.41622459
3.41624396 3.41630153 3.41632038 3.41635625
3.41640511 3.41644560 3.41647562 3.41653571
3.41655568 3.41657140 3.41659234 3.41662263
3.41663212 3.41666215 3.41667455 3.41670262
3.41671170 3.41674200 3.41675862 3.41680042
3.41680970 3.41683964 3.41691268 3.41693558
3.41695765 3.41697234 3.41698683 3.41721034
3.41723128 3.41728574 3.41733943 3.41734743
3.41743827 3.41747136 3.41752174 3.41752942
3.41776447 3.41778995 3.41783050 3.41834388
3.41835444 3.41837657 3.41840674 3.41847574
3.41850101 3.41851374 3.41853617 3.41856222
3.41857069 3.41857750 3.41859957 3.41861268
3.41861886 3.41863513 3.41866089 3.41870140
3.41873491 3.41875266 3.41875528 3.41878846
3.41882598 3.41883511 3.41884925 3.41888856
3.41893796 3.41899623 3.41900614 3.41903563
3.41908700 3.41912260 3.41919041 3.41922387
3.41923082 3.41924747 3.41926016 3.41928056
3.41931182 3.41934409 3.41936103 3.41939063
3.41942930 3.41943178 3.41944284 3.41950785
3.41952926 3.41954306 3.41955962 3.41957089
3.41957928 3.41959439 3.41961006 3.41961406
3.41963671 3.41973235 3.41978608 3.41980232
3.41989899 3.41991546 3.41994297 3.41995326
3.41999667 3.42003353 3.42004809 3.42008552
3.42010163 3.42013215 3.42014607 3.42016098
3.42019948 3.42021652 3.42024288 3.42027407
3.42029205 3.42029359 3.42031249 3.42032965
3.42040753 3.42041827 3.42044152 3.42044289
3.42046528 3.42048249 3.42050799 3.42052442
3.42053189 3.42054160 3.42055720 3.42057757
3.42059016 3.42064757 3.42068550 3.42070375
3.42075120 3.42076336 3.42077955 3.42108027
3.42115913 3.42116791 3.42119018 3.42121173
3.42127008 3.42128473 3.42130688 3.42138296
3.42146188 3.42147512 3.42150965 3.42158730
3.42159702 3.42163089 3.42164904 3.42168333
3.42175287 3.42178788 3.42178838 3.42184383
3.42187493 3.42190062 3.42192831 3.42203063
3.42207558 3.42208313 3.42211141 3.42215563
3.42215979 3.42236248 3.42237610 3.42238472
3.42239864 3.42240809 3.42241684 3.42243243
3.42244480 3.42244980 3.42246742 3.42247060
3.42248849 3.42249113 3.42249777 3.42250841
3.42251030 3.42252317 3.42253660 3.42254413
3.42254755 3.42255588 3.42256216 3.42257949
3.42258614 3.42260112 3.42260414 3.42261334
3.42263076 3.42265701 3.42265937 3.42266596
3.42268618 3.42269100 3.42269499 3.42270296
3.42273425 3.42295245 3.42297607 3.42300871
3.42301711 3.42306258 3.42309053 3.42310027
3.42310284 3.42311116 3.42311948 3.42313860
3.42315460 3.42367606 3.42368768 3.42374405
3.42375208 3.42376178 3.42377321 3.47443955
HOMO - LUMO gap [eV] : -0.054165
HOMO - LUMO gap [eV] : 0.609211
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.060670198255366
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00002144 -2018.0562485207 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00001672 -2018.0570769188 -8.28E-04
3 OT DIIS 0.15E+00 2.5 0.00000991 -2018.0582873537 -1.21E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77720615647513
Hartree energy: 2749.50552177599002
Exchange-correlation energy: -617.10602452259616
Total energy: -2018.05828735365048
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -2018.0582873537
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.3191923201
Ideal and single determinant S**2 : 0.750000 0.799950
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.483578 2.481212 0.035210 0.002366
2 Si 2 2.001037 1.999840 -0.000877 0.001197
3 Si 2 2.002373 1.999664 -0.002038 0.002709
4 Si 2 2.001600 2.000281 -0.001881 0.001319
5 Si 2 2.003237 2.000418 -0.003656 0.002819
6 Si 2 2.003642 2.000156 -0.003799 0.003486
7 Si 2 2.002856 2.000496 -0.003352 0.002361
8 Si 2 2.001257 1.999929 -0.001186 0.001328
9 Si 2 2.002327 1.998508 -0.000835 0.003819
10 Si 2 2.000170 1.999207 0.000623 0.000963
11 Si 2 2.001051 1.999245 -0.000297 0.001806
12 Si 2 2.000419 1.999790 -0.000208 0.000629
13 Si 2 2.002025 1.998677 -0.000702 0.003348
14 Si 2 2.002174 1.998230 -0.000405 0.003944
15 Si 2 2.001371 1.998308 0.000322 0.003063
16 Si 2 2.001285 1.999493 -0.000778 0.001793
17 Si 2 2.001518 1.998997 -0.000515 0.002521
18 Si 2 2.000459 1.998973 0.000568 0.001486
19 Si 2 2.001131 1.998757 0.000112 0.002374
20 Si 2 2.000504 1.999288 0.000208 0.001216
21 Si 2 2.001312 1.999368 -0.000680 0.001943
22 Si 2 2.001332 1.998862 -0.000194 0.002470
23 Si 2 2.001835 1.998659 -0.000494 0.003176
24 Si 2 2.000931 1.999345 -0.000276 0.001586
25 Si 2 2.000162 1.999880 -0.000042 0.000282
26 Si 2 1.994444 1.984079 0.021477 0.010366
27 Si 2 2.000844 1.998354 0.000802 0.002490
28 Si 2 2.000238 1.998659 0.001102 0.001579
29 Si 2 2.002779 2.000973 -0.003752 0.001807
30 Si 2 2.002758 2.000862 -0.003620 0.001896
31 Si 2 2.000705 1.999903 -0.000608 0.000802
32 Si 2 2.000136 1.999035 0.000829 0.001102
33 Si 2 2.000766 1.999552 -0.000319 0.001214
34 Si 2 1.999839 1.999543 0.000618 0.000297
35 Si 2 2.000863 1.999544 -0.000407 0.001319
36 Si 2 2.000512 1.999813 -0.000325 0.000700
37 Si 2 2.001139 1.999096 -0.000235 0.002043
38 Si 2 2.001413 1.998550 0.000037 0.002863
39 Si 2 2.000556 1.999386 0.000058 0.001170
40 Si 2 2.000859 1.999806 -0.000665 0.001054
41 Si 2 2.001890 1.998717 -0.000607 0.003173
42 Si 2 1.999963 1.999208 0.000829 0.000755
43 Si 2 2.000634 1.999374 -0.000008 0.001260
44 Si 2 2.000446 1.999642 -0.000088 0.000804
45 Si 2 2.001706 1.998532 -0.000238 0.003174
46 Si 2 2.002085 1.998229 -0.000314 0.003856
47 Si 2 2.001750 1.998399 -0.000149 0.003351
48 Si 2 2.001298 1.999457 -0.000755 0.001841
49 Si 2 2.001585 1.998959 -0.000544 0.002626
50 Si 2 2.000105 1.998963 0.000932 0.001142
51 Si 2 2.000764 1.999033 0.000203 0.001730
52 Si 2 2.000824 1.999171 0.000005 0.001653
53 Si 2 2.001438 1.998774 -0.000212 0.002665
54 Si 2 2.001469 1.998971 -0.000440 0.002498
55 Si 2 2.001884 1.998475 -0.000360 0.003409
56 Si 2 2.001185 1.999379 -0.000564 0.001806
57 Si 2 2.000409 1.999629 -0.000038 0.000780
58 Si 2 1.999595 1.999722 0.000684 -0.000127
59 Si 2 2.000384 1.999452 0.000164 0.000932
60 Si 2 2.000384 1.999707 -0.000091 0.000677
61 Si 2 2.000483 1.999768 -0.000251 0.000715
62 Si 2 2.001028 1.999912 -0.000940 0.001116
63 Si 2 2.000495 1.999542 -0.000037 0.000953
64 Si 2 2.000450 1.999940 -0.000389 0.000510
65 Si 2 2.000745 1.999695 -0.000440 0.001050
66 Si 2 1.999715 1.999389 0.000896 0.000326
67 Si 2 2.000663 1.999422 -0.000085 0.001241
68 Si 2 2.000452 1.999490 0.000058 0.000962
69 Si 2 2.001213 1.999061 -0.000273 0.002152
70 Si 2 2.001412 1.999046 -0.000459 0.002366
71 Si 2 2.000770 1.999274 -0.000045 0.001496
72 Si 2 2.000786 1.999470 -0.000257 0.001316
73 Si 2 2.001760 1.998896 -0.000655 0.002864
74 Si 2 2.000272 1.998747 0.000980 0.001525
75 Si 2 2.000665 1.999177 0.000158 0.001488
76 Si 2 2.000390 1.999274 0.000336 0.001117
77 Si 2 2.001979 1.998270 -0.000249 0.003709
78 Si 2 2.002168 1.998188 -0.000356 0.003979
79 Si 2 2.001804 1.998639 -0.000444 0.003165
80 Si 2 2.001292 1.999341 -0.000633 0.001950
81 Si 2 2.001537 1.998552 -0.000089 0.002986
82 Si 2 2.000399 1.998990 0.000611 0.001409
83 Si 2 2.001055 1.998944 0.000002 0.002111
84 Si 2 2.000795 1.999231 -0.000026 0.001564
85 Si 2 2.001131 1.999069 -0.000200 0.002062
86 Si 2 2.001519 1.998706 -0.000224 0.002813
87 Si 2 2.001998 1.998530 -0.000529 0.003468
88 Si 2 2.001497 1.999387 -0.000884 0.002111
89 Si 2 2.000441 1.999828 -0.000269 0.000613
90 Si 2 1.999728 1.999779 0.000493 -0.000052
91 Si 2 2.000807 1.999448 -0.000255 0.001359
92 Si 2 2.000721 1.999719 -0.000440 0.001002
93 Si 2 2.000604 1.999635 -0.000240 0.000969
94 Si 2 2.000821 1.999414 -0.000236 0.001407
95 Si 2 2.000584 1.999358 0.000058 0.001227
96 Si 2 2.000790 2.000011 -0.000800 0.000779
97 Si 2 2.001194 1.999515 -0.000709 0.001678
98 Si 2 1.999762 1.998131 0.002107 0.001631
99 Si 2 2.000485 1.998595 0.000920 0.001890
100 Si 2 1.991997 1.986034 0.021969 0.005963
101 Si 2 2.003827 1.999784 -0.003610 0.004043
102 Si 2 2.001854 1.999190 -0.001044 0.002664
103 Si 2 2.002657 2.000807 -0.003463 0.001850
104 Si 2 2.001038 1.998702 0.000260 0.002335
105 Si 2 2.002688 1.998212 -0.000900 0.004476
106 Si 2 2.000091 1.998939 0.000970 0.001152
107 Si 2 2.000653 1.999066 0.000280 0.001587
108 Si 2 2.000409 1.999334 0.000257 0.001075
109 Si 2 2.002115 1.998564 -0.000679 0.003550
110 Si 2 2.002124 1.998276 -0.000400 0.003847
111 Si 2 2.002070 1.999002 -0.001072 0.003067
112 Si 2 2.001492 1.999336 -0.000828 0.002156
113 Si 2 2.001686 1.998934 -0.000620 0.002752
114 Si 2 2.000622 1.999090 0.000288 0.001532
115 Si 2 2.001341 1.998777 -0.000118 0.002564
116 Si 2 2.000859 1.999240 -0.000099 0.001620
117 Si 2 2.001328 1.999227 -0.000555 0.002101
118 Si 2 2.001370 1.998619 0.000011 0.002751
119 Si 2 2.001978 1.998648 -0.000626 0.003329
120 Si 2 2.001890 1.999238 -0.001128 0.002652
121 Si 2 2.000315 1.999788 -0.000103 0.000527
122 Si 2 2.001077 2.000074 -0.001151 0.001004
123 Si 2 2.001359 1.999382 -0.000741 0.001977
124 Si 2 2.002095 1.999798 -0.001894 0.002297
125 Si 2 2.002519 2.001109 -0.003628 0.001410
126 Si 2 2.000512 1.998960 0.000528 0.001552
127 Si 2 2.000641 1.998973 0.000386 0.001668
128 Si 2 2.002232 2.000204 -0.002436 0.002028
129 Si 2 1.999991 1.999880 0.000129 0.000111
130 Si 2 2.000312 1.999113 0.000575 0.001200
131 Si 2 2.000373 1.999752 -0.000125 0.000622
132 Si 2 2.000814 1.999722 -0.000536 0.001092
133 Si 2 2.000561 1.999039 0.000400 0.001521
134 Si 2 2.001406 1.999057 -0.000463 0.002349
135 Si 2 2.000647 1.999535 -0.000182 0.001112
136 Si 2 2.000237 2.000078 -0.000315 0.000160
137 Si 2 2.001336 1.998821 -0.000157 0.002514
138 Si 2 2.000609 1.998707 0.000684 0.001902
139 Si 2 2.000489 1.999402 0.000109 0.001088
140 Si 2 2.000769 1.999652 -0.000420 0.001117
141 Si 2 2.001188 1.998856 -0.000045 0.002332
142 Si 2 2.002047 1.998209 -0.000256 0.003837
143 Si 2 2.001746 1.998531 -0.000277 0.003215
144 Si 2 2.000697 1.999653 -0.000350 0.001044
145 Si 2 2.000886 1.999328 -0.000214 0.001559
146 Si 2 2.000644 1.998657 0.000698 0.001987
147 Si 2 2.000830 1.998842 0.000328 0.001988
148 Si 2 2.000883 1.999206 -0.000089 0.001677
149 Si 2 2.000677 1.999686 -0.000364 0.000991
150 Si 2 2.001503 1.998698 -0.000200 0.002805
151 Si 2 2.001633 1.998654 -0.000287 0.002980
152 Si 2 2.000528 1.999778 -0.000305 0.000750
153 Si 2 1.999759 1.999966 0.000275 -0.000207
154 Si 2 1.999920 1.999397 0.000683 0.000523
155 Si 2 2.000168 1.999664 0.000168 0.000503
156 Si 2 2.000359 1.999624 0.000017 0.000734
157 Si 2 2.000245 2.000529 -0.000773 -0.000284
158 Si 2 2.000686 1.999637 -0.000324 0.001049
159 Si 2 2.000292 1.999696 0.000012 0.000596
160 Si 2 1.999785 2.000350 -0.000135 -0.000565
161 Si 2 2.000463 1.999562 -0.000025 0.000901
162 Si 2 1.999988 1.999269 0.000743 0.000719
163 Si 2 2.000108 1.999742 0.000149 0.000366
164 Si 2 2.000775 1.999549 -0.000324 0.001225
165 Si 2 2.000564 1.999438 -0.000002 0.001126
166 Si 2 2.001370 1.998970 -0.000340 0.002400
167 Si 2 2.000826 1.999021 0.000153 0.001804
168 Si 2 2.000282 1.999966 -0.000247 0.000316
169 Si 2 2.001067 1.999030 -0.000097 0.002037
170 Si 2 2.000270 1.998865 0.000865 0.001405
171 Si 2 2.000082 1.999621 0.000297 0.000462
172 Si 2 2.000850 1.999532 -0.000382 0.001318
173 Si 2 2.001334 1.998827 -0.000162 0.002507
174 Si 2 2.002209 1.998342 -0.000551 0.003868
175 Si 2 2.001839 1.998483 -0.000323 0.003356
176 Si 2 2.000641 1.999671 -0.000312 0.000969
177 Si 2 2.001007 1.999304 -0.000311 0.001703
178 Si 2 2.000337 1.998994 0.000670 0.001343
179 Si 2 2.000307 1.999299 0.000394 0.001009
180 Si 2 2.001066 1.999164 -0.000230 0.001902
181 Si 2 2.000827 1.999508 -0.000335 0.001320
182 Si 2 2.001498 1.999066 -0.000564 0.002432
183 Si 2 2.001834 1.998572 -0.000406 0.003261
184 Si 2 2.000639 1.999794 -0.000432 0.000845
185 Si 2 1.999778 2.000297 -0.000075 -0.000518
186 Si 2 1.999705 1.999400 0.000894 0.000305
187 Si 2 1.999989 1.999805 0.000206 0.000183
188 Si 2 2.000581 1.999697 -0.000278 0.000883
189 Si 2 2.000079 2.000071 -0.000150 0.000009
190 Si 2 2.000722 1.999671 -0.000392 0.001051
191 Si 2 2.000378 1.999588 0.000034 0.000790
192 Si 2 1.999959 2.000218 -0.000177 -0.000259
193 Si 2 2.000072 2.000037 -0.000110 0.000035
194 Si 2 2.000038 1.998995 0.000967 0.001043
195 Si 2 2.000205 1.999582 0.000214 0.000623
196 Si 2 2.000608 1.999340 0.000052 0.001269
197 Si 2 2.000771 1.999526 -0.000298 0.001245
198 Si 2 2.001596 1.998807 -0.000403 0.002790
199 Si 2 2.000490 1.999309 0.000201 0.001181
200 Si 2 2.000412 1.999799 -0.000211 0.000613
201 Si 2 2.001141 1.999141 -0.000282 0.002001
202 Si 2 2.000368 1.998711 0.000921 0.001657
203 Si 2 2.000265 1.999474 0.000262 0.000791
204 Si 2 2.000870 1.999384 -0.000254 0.001486
205 Si 2 2.001423 1.998901 -0.000323 0.002522
206 Si 2 2.002252 1.998366 -0.000618 0.003886
207 Si 2 2.001949 1.998504 -0.000453 0.003445
208 Si 2 2.000851 1.999598 -0.000449 0.001252
209 Si 2 2.001244 1.999140 -0.000384 0.002104
210 Si 2 2.000456 1.998882 0.000662 0.001573
211 Si 2 2.000368 1.999202 0.000430 0.001166
212 Si 2 2.001160 1.999098 -0.000258 0.002062
213 Si 2 2.000765 1.999404 -0.000169 0.001361
214 Si 2 2.001611 1.998951 -0.000562 0.002660
215 Si 2 2.001774 1.998648 -0.000422 0.003126
216 Si 2 2.000770 1.999764 -0.000534 0.001007
217 Si 2 1.999833 2.000183 -0.000016 -0.000350
218 Si 2 1.999796 1.999558 0.000646 0.000238
219 Si 2 2.000111 1.999785 0.000105 0.000326
220 Si 2 2.000888 1.999623 -0.000511 0.001265
221 Si 2 1.999984 1.999990 0.000026 -0.000006
222 Si 2 2.000846 1.999412 -0.000258 0.001433
223 Si 2 2.000356 1.999492 0.000152 0.000864
224 Si 2 2.000050 2.000292 -0.000342 -0.000242
225 Si 2 1.999922 2.000084 -0.000006 -0.000162
226 Si 2 1.999971 1.998829 0.001199 0.001142
227 Si 2 2.000255 1.999589 0.000156 0.000667
228 Si 2 2.000806 1.999352 -0.000158 0.001454
229 Si 2 2.001073 1.999856 -0.000929 0.001216
230 Si 2 2.001411 1.999050 -0.000461 0.002361
231 Si 2 2.000703 1.999388 -0.000090 0.001315
232 Si 2 2.000488 1.999808 -0.000296 0.000681
233 Si 2 2.001138 1.999314 -0.000452 0.001824
234 Si 2 2.000516 1.998515 0.000968 0.002001
235 Si 2 2.000469 1.999317 0.000213 0.001152
236 Si 2 2.000819 1.999057 0.000125 0.001762
237 Si 2 2.001425 1.998891 -0.000316 0.002534
238 Si 2 2.002313 1.998348 -0.000661 0.003965
239 Si 2 2.001789 1.998671 -0.000461 0.003118
240 Si 2 2.001168 1.999251 -0.000419 0.001917
241 Si 2 2.001070 1.999222 -0.000292 0.001849
242 Si 2 2.000837 1.998788 0.000375 0.002048
243 Si 2 2.000770 1.998977 0.000253 0.001794
244 Si 2 2.001360 1.998821 -0.000182 0.002539
245 Si 2 2.000736 1.999410 -0.000146 0.001326
246 Si 2 2.001476 1.998892 -0.000367 0.002584
247 Si 2 2.001931 1.998505 -0.000436 0.003425
248 Si 2 2.001062 1.999465 -0.000526 0.001597
249 Si 2 1.999726 2.000011 0.000263 -0.000284
250 Si 2 2.000047 1.999622 0.000330 0.000425
251 Si 2 2.000218 1.999785 -0.000004 0.000433
252 Si 2 2.001088 1.999506 -0.000593 0.001582
253 Si 2 1.999939 1.999680 0.000381 0.000260
254 Si 2 2.000694 1.999432 -0.000126 0.001262
255 Si 2 2.000363 1.999491 0.000146 0.000871
256 Si 2 2.000137 2.000309 -0.000446 -0.000173
257 Si 2 2.000395 1.999790 -0.000185 0.000605
258 Si 2 2.000479 1.999050 0.000472 0.001429
259 Si 2 2.000713 1.999453 -0.000166 0.001260
260 Si 2 2.000660 1.999506 -0.000166 0.001153
261 Si 2 2.001091 1.999332 -0.000423 0.001759
262 Si 2 2.001290 1.998986 -0.000276 0.002304
263 Si 2 2.000561 1.999364 0.000074 0.001197
264 Si 2 2.000220 1.999597 0.000183 0.000623
265 Si 2 2.001487 1.998851 -0.000338 0.002637
266 Si 2 2.001123 1.998350 0.000527 0.002773
267 Si 2 2.000958 1.999015 0.000027 0.001943
268 Si 2 2.000704 1.999332 -0.000036 0.001371
269 Si 2 2.001861 1.998488 -0.000349 0.003373
270 Si 2 2.002059 1.998052 -0.000111 0.004007
271 Si 2 2.001640 1.998599 -0.000239 0.003041
272 Si 2 2.000744 1.999413 -0.000158 0.001331
273 Si 2 2.001577 1.998598 -0.000175 0.002980
274 Si 2 2.001018 1.998708 0.000274 0.002311
275 Si 2 2.001077 1.999030 -0.000107 0.002047
276 Si 2 2.001229 1.999054 -0.000283 0.002175
277 Si 2 2.001223 1.999106 -0.000329 0.002116
278 Si 2 2.001301 1.998659 0.000040 0.002641
279 Si 2 2.001578 1.998468 -0.000046 0.003110
280 Si 2 2.001004 1.999621 -0.000625 0.001383
281 Si 2 2.000237 1.999914 -0.000151 0.000324
282 Si 2 2.000183 1.999600 0.000217 0.000583
283 Si 2 2.000860 1.999678 -0.000538 0.001183
284 Si 2 2.000808 1.999604 -0.000412 0.001204
285 Si 2 2.000579 1.999762 -0.000341 0.000817
286 Si 2 2.000637 1.999535 -0.000172 0.001102
287 Si 2 2.000183 1.999350 0.000468 0.000833
288 Si 2 2.000230 2.000380 -0.000610 -0.000150
289 Si 2 2.000431 1.999781 -0.000211 0.000650
290 Si 2 2.000324 1.999053 0.000623 0.001271
291 Si 2 2.000298 1.999396 0.000306 0.000903
292 Si 2 2.000814 1.999306 -0.000119 0.001508
293 Si 2 2.001415 1.999018 -0.000433 0.002397
294 Si 2 2.001379 1.999034 -0.000413 0.002345
295 Si 2 2.000417 1.999214 0.000369 0.001203
296 Si 2 2.000461 1.999582 -0.000043 0.000880
297 Si 2 2.001510 1.998858 -0.000368 0.002652
298 Si 2 2.000672 1.998772 0.000556 0.001900
299 Si 2 2.000443 1.999439 0.000118 0.001004
300 Si 2 2.000850 1.999284 -0.000135 0.001566
301 Si 2 2.001944 1.998508 -0.000452 0.003437
302 Si 2 2.002014 1.998516 -0.000530 0.003498
303 Si 2 2.001863 1.998461 -0.000324 0.003402
304 Si 2 2.000839 1.999422 -0.000261 0.001417
305 Si 2 2.001754 1.998799 -0.000553 0.002954
306 Si 2 2.000672 1.998943 0.000385 0.001729
307 Si 2 2.000712 1.999258 0.000031 0.001454
308 Si 2 2.001053 1.999086 -0.000139 0.001966
309 Si 2 2.001335 1.999072 -0.000407 0.002263
310 Si 2 2.001277 1.998986 -0.000263 0.002291
311 Si 2 2.001492 1.998597 -0.000088 0.002895
312 Si 2 2.000925 1.999629 -0.000554 0.001296
313 Si 2 2.000262 1.999869 -0.000131 0.000393
314 Si 2 1.999999 1.999603 0.000398 0.000397
315 Si 2 2.000506 1.999730 -0.000236 0.000775
316 Si 2 2.000856 1.999538 -0.000394 0.001318
317 Si 2 2.000616 1.999600 -0.000216 0.001016
318 Si 2 2.000540 1.999471 -0.000011 0.001070
319 Si 2 2.000071 1.999477 0.000452 0.000595
320 Si 2 2.000222 2.000114 -0.000336 0.000107
321 Si 2 2.000680 1.999223 0.000097 0.001458
322 Si 2 2.000571 1.998933 0.000496 0.001637
323 Si 2 2.000607 1.999438 -0.000045 0.001169
324 Si 2 2.001001 1.999253 -0.000253 0.001748
325 Si 2 2.001426 1.999088 -0.000515 0.002338
326 Si 2 2.001569 1.998782 -0.000351 0.002788
327 Si 2 2.000762 1.998884 0.000354 0.001878
328 Si 2 2.000736 1.999540 -0.000276 0.001196
329 Si 2 2.001768 1.998616 -0.000384 0.003152
330 Si 2 2.000774 1.998553 0.000672 0.002221
331 Si 2 2.000697 1.999314 -0.000011 0.001384
332 Si 2 2.001062 1.999146 -0.000207 0.001916
333 Si 2 2.002109 1.998415 -0.000524 0.003695
334 Si 2 2.002189 1.998319 -0.000508 0.003871
335 Si 2 2.001861 1.998261 -0.000122 0.003601
336 Si 2 2.001004 1.999356 -0.000360 0.001648
337 Si 2 2.001767 1.998724 -0.000490 0.003043
338 Si 2 2.000633 1.998828 0.000539 0.001805
339 Si 2 2.000793 1.999105 0.000102 0.001688
340 Si 2 2.001295 1.998936 -0.000232 0.002359
341 Si 2 2.001313 1.999116 -0.000429 0.002197
342 Si 2 2.001333 1.999035 -0.000368 0.002298
343 Si 2 2.001668 1.998542 -0.000210 0.003126
344 Si 2 2.001061 1.999408 -0.000469 0.001653
345 Si 2 2.000473 1.999778 -0.000251 0.000694
346 Si 2 2.000126 1.999232 0.000642 0.000894
347 Si 2 2.000348 1.999589 0.000063 0.000759
348 Si 2 2.000854 1.999377 -0.000230 0.001477
349 Si 2 2.000675 1.999637 -0.000312 0.001037
350 Si 2 2.000770 1.999411 -0.000181 0.001358
351 Si 2 2.000184 1.999606 0.000211 0.000578
352 Si 2 2.000377 1.999684 -0.000061 0.000693
353 Si 2 2.000624 1.999580 -0.000204 0.001045
354 Si 2 2.000732 1.998809 0.000459 0.001923
355 Si 2 2.001132 1.999409 -0.000541 0.001722
356 Si 2 2.001024 1.999388 -0.000411 0.001636
357 Si 2 2.001288 1.999319 -0.000608 0.001969
358 Si 2 2.001507 1.998621 -0.000128 0.002886
359 Si 2 2.000731 1.999179 0.000089 0.001552
360 Si 2 2.001022 1.999436 -0.000458 0.001586
361 Si 2 2.001712 1.998596 -0.000308 0.003116
362 Si 2 2.001068 1.998306 0.000626 0.002762
363 Si 2 2.001141 1.999283 -0.000425 0.001858
364 Si 2 2.001271 1.998931 -0.000202 0.002340
365 Si 2 2.002064 1.998389 -0.000453 0.003674
366 Si 2 2.002200 1.998153 -0.000353 0.004046
367 Si 2 2.001913 1.998148 -0.000061 0.003765
368 Si 2 2.001126 1.999228 -0.000354 0.001899
369 Si 2 2.001668 1.998777 -0.000444 0.002891
370 Si 2 2.000850 1.998584 0.000566 0.002266
371 Si 2 2.001014 1.999026 -0.000040 0.001987
372 Si 2 2.001654 1.998551 -0.000205 0.003103
373 Si 2 2.001418 1.999018 -0.000436 0.002400
374 Si 2 2.001460 1.998931 -0.000391 0.002530
375 Si 2 2.001717 1.998468 -0.000184 0.003249
376 Si 2 2.001084 1.999104 -0.000188 0.001979
377 Si 2 2.000240 1.999814 -0.000053 0.000426
378 Si 2 2.000109 1.999331 0.000560 0.000779
379 Si 2 2.000470 1.999448 0.000082 0.001022
380 Si 2 2.001013 1.999319 -0.000332 0.001694
381 Si 2 2.000619 1.999813 -0.000432 0.000806
382 Si 2 2.000686 1.999584 -0.000270 0.001102
383 Si 2 2.000243 1.999502 0.000255 0.000741
384 Si 2 2.000415 1.999793 -0.000208 0.000622
385 Si 2 2.001499 1.998788 -0.000287 0.002710
386 Si 2 2.000443 1.997985 0.001572 0.002458
387 Si 2 1.992351 1.985830 0.021819 0.006520
388 Si 2 2.000114 1.998856 0.001030 0.001258
389 Si 2 2.002128 1.998907 -0.001035 0.003221
390 Si 2 2.003875 1.999939 -0.003814 0.003935
391 Si 2 2.002502 2.000809 -0.003311 0.001694
392 Si 2 2.001001 1.998214 0.000785 0.002787
393 Si 2 2.002885 1.997649 -0.000535 0.005236
394 Si 2 2.000734 1.998851 0.000415 0.001883
395 Si 2 2.001346 1.998835 -0.000182 0.002511
396 Si 2 2.000325 1.999241 0.000434 0.001085
397 Si 2 2.002535 1.998143 -0.000678 0.004392
398 Si 2 2.001962 1.998405 -0.000366 0.003557
399 Si 2 2.001735 1.999029 -0.000764 0.002706
400 Si 2 2.001324 1.998981 -0.000305 0.002343
401 Si 2 2.002198 1.998350 -0.000548 0.003847
402 Si 2 2.000971 1.998952 0.000077 0.002020
403 Si 2 2.001617 1.998723 -0.000340 0.002894
404 Si 2 2.000981 1.999116 -0.000097 0.001865
405 Si 2 2.001886 1.998517 -0.000403 0.003370
406 Si 2 2.001224 1.998997 -0.000221 0.002228
407 Si 2 2.001572 1.998753 -0.000325 0.002819
408 Si 2 2.001789 1.998983 -0.000772 0.002805
409 Si 2 2.001026 1.999102 -0.000128 0.001924
410 Si 2 2.001313 2.000020 -0.001333 0.001293
411 Si 2 2.002750 1.999286 -0.002036 0.003464
412 Si 2 2.000980 1.999703 -0.000683 0.001277
413 Si 2 2.000882 1.998842 0.000276 0.002040
414 Si 2 2.002659 2.000881 -0.003540 0.001778
415 Si 2 2.000235 1.999132 0.000633 0.001103
416 Si 2 2.002258 2.000000 -0.002258 0.002258
417 Si 2 2.001173 1.999096 -0.000269 0.002078
418 Si 2 2.000153 1.999151 0.000696 0.001002
419 Si 2 2.000961 1.999162 -0.000123 0.001799
420 Si 2 2.000596 1.999457 -0.000054 0.001139
421 Si 2 2.001946 1.998520 -0.000467 0.003426
422 Si 2 2.001609 1.999458 -0.001068 0.002151
423 Si 2 2.000428 1.999403 0.000170 0.001025
424 Si 2 2.001134 1.999193 -0.000327 0.001942
425 Si 2 2.002174 1.998476 -0.000650 0.003698
426 Si 2 2.000630 1.998831 0.000539 0.001799
427 Si 2 2.001052 1.998739 0.000210 0.002313
428 Si 2 2.000555 1.999309 0.000136 0.001246
429 Si 2 2.002618 1.998042 -0.000660 0.004575
430 Si 2 2.001807 1.998607 -0.000413 0.003200
431 Si 2 2.001404 1.998768 -0.000173 0.002636
432 Si 2 2.001761 1.998693 -0.000454 0.003068
433 Si 2 2.002108 1.998393 -0.000501 0.003716
434 Si 2 2.000647 1.999134 0.000219 0.001513
435 Si 2 2.001428 1.998676 -0.000104 0.002752
436 Si 2 2.000958 1.999116 -0.000074 0.001841
437 Si 2 2.001819 1.998487 -0.000306 0.003332
438 Si 2 2.001106 1.999006 -0.000112 0.002100
439 Si 2 2.001547 1.998609 -0.000156 0.002938
440 Si 2 2.001890 1.998808 -0.000699 0.003082
441 Si 2 2.000942 1.999138 -0.000080 0.001805
442 Si 2 2.000029 1.999810 0.000161 0.000219
443 Si 2 2.001330 1.999132 -0.000462 0.002198
444 Si 2 2.000594 1.999640 -0.000234 0.000954
445 Si 2 2.001219 1.998909 -0.000128 0.002310
446 Si 2 2.000393 1.999276 0.000331 0.001116
447 Si 2 2.000079 1.999545 0.000376 0.000535
448 Si 2 2.001080 1.999578 -0.000658 0.001503
449 Si 2 2.001473 1.998983 -0.000456 0.002489
450 Si 2 2.000585 1.999197 0.000219 0.001388
451 Si 2 2.001296 1.999048 -0.000343 0.002248
452 Si 2 2.001127 1.999226 -0.000353 0.001902
453 Si 2 2.002093 1.998250 -0.000343 0.003843
454 Si 2 2.001192 1.999133 -0.000325 0.002060
455 Si 2 2.000582 1.999396 0.000022 0.001185
456 Si 2 2.001569 1.999002 -0.000571 0.002567
457 Si 2 2.002474 1.998051 -0.000525 0.004424
458 Si 2 2.000784 1.998755 0.000460 0.002029
459 Si 2 2.001305 1.998833 -0.000139 0.002472
460 Si 2 2.000836 1.999193 -0.000029 0.001644
461 Si 2 2.002734 1.997790 -0.000524 0.004944
462 Si 2 2.001815 1.998399 -0.000214 0.003416
463 Si 2 2.001655 1.998401 -0.000056 0.003253
464 Si 2 2.001671 1.998825 -0.000496 0.002846
465 Si 2 2.002314 1.998218 -0.000532 0.004096
466 Si 2 2.000556 1.998864 0.000580 0.001691
467 Si 2 2.001706 1.998324 -0.000029 0.003382
468 Si 2 2.000935 1.999003 0.000062 0.001931
469 Si 2 2.001966 1.998555 -0.000522 0.003411
470 Si 2 2.001181 1.998928 -0.000109 0.002252
471 Si 2 2.001670 1.998644 -0.000315 0.003026
472 Si 2 2.001734 1.998622 -0.000356 0.003112
473 Si 2 2.001084 1.999220 -0.000304 0.001865
474 Si 2 1.999999 1.999532 0.000469 0.000467
475 Si 2 2.001250 1.998929 -0.000179 0.002321
476 Si 2 2.000591 1.999289 0.000120 0.001303
477 Si 2 2.001246 1.999142 -0.000388 0.002104
478 Si 2 2.000479 1.999660 -0.000139 0.000819
479 Si 2 2.000340 1.999680 -0.000020 0.000660
480 Si 2 2.001157 1.999245 -0.000402 0.001912
481 Si 2 2.002284 1.998228 -0.000512 0.004056
482 Si 2 2.000996 1.999118 -0.000114 0.001878
483 Si 2 2.003137 1.999061 -0.002198 0.004076
484 Si 2 2.002581 1.999518 -0.002099 0.003063
485 Si 2 2.001964 1.998007 0.000029 0.003957
486 Si 2 2.001263 1.998395 0.000342 0.002868
487 Si 2 2.003208 2.000032 -0.003240 0.003176
488 Si 2 2.002841 1.999348 -0.002189 0.003493
489 Si 2 2.002635 1.997775 -0.000410 0.004861
490 Si 2 2.000968 1.998609 0.000424 0.002359
491 Si 2 2.001741 1.998756 -0.000498 0.002985
492 Si 2 2.001137 1.999024 -0.000160 0.002113
493 Si 2 2.002775 1.997731 -0.000506 0.005044
494 Si 2 2.001940 1.998102 -0.000042 0.003838
495 Si 2 2.001573 1.998137 0.000290 0.003437
496 Si 2 2.001593 1.998957 -0.000549 0.002636
497 Si 2 2.002253 1.998222 -0.000475 0.004031
498 Si 2 2.000526 1.998662 0.000812 0.001863
499 Si 2 2.001626 1.998498 -0.000123 0.003128
500 Si 2 2.001173 1.998813 0.000015 0.002360
501 Si 2 2.001934 1.998673 -0.000607 0.003261
502 Si 2 2.001156 1.999036 -0.000192 0.002120
503 Si 2 2.001766 1.998740 -0.000506 0.003025
504 Si 2 2.001861 1.998675 -0.000537 0.003186
505 Si 2 2.000942 1.999439 -0.000382 0.001503
506 Si 2 1.999814 1.998306 0.001879 0.001508
507 Si 2 2.001384 1.997849 0.000767 0.003535
508 Si 2 2.000977 1.998212 0.000811 0.002765
509 Si 2 2.001523 1.999514 -0.001036 0.002009
510 Si 2 2.000884 1.999825 -0.000709 0.001059
511 Si 2 2.000806 1.999836 -0.000642 0.000969
512 Si 2 1.994762 1.984556 0.020682 0.010206
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.543 2.537 0.006 -0.080
2 Si 2 4.000 2.002 2.000 0.002 -0.001
3 Si 2 4.000 2.002 1.999 0.002 -0.001
4 Si 2 4.000 2.002 2.000 0.002 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.002
6 Si 2 4.000 2.003 1.999 0.003 -0.002
7 Si 2 4.000 2.002 2.000 0.003 -0.002
8 Si 2 4.000 2.001 2.000 0.002 -0.001
9 Si 2 4.000 2.002 1.999 0.003 -0.001
10 Si 2 4.000 2.001 1.999 0.002 -0.000
11 Si 2 4.000 2.001 1.999 0.002 -0.000
12 Si 2 4.000 2.001 1.999 0.001 -0.000
13 Si 2 4.000 2.002 1.999 0.003 -0.001
14 Si 2 4.000 2.002 1.999 0.003 -0.001
15 Si 2 4.000 2.001 1.999 0.003 -0.000
16 Si 2 4.000 2.001 1.999 0.002 -0.000
17 Si 2 4.000 2.002 1.999 0.002 -0.001
18 Si 2 4.000 2.001 1.999 0.002 -0.000
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.001 1.999 0.002 -0.000
23 Si 2 4.000 2.002 1.999 0.003 -0.001
24 Si 2 4.000 2.001 1.999 0.001 0.000
25 Si 2 4.000 2.000 2.000 0.001 -0.000
26 Si 2 4.000 1.975 1.967 0.008 0.059
27 Si 2 4.000 2.001 1.999 0.002 0.001
28 Si 2 4.000 2.000 1.999 0.002 0.001
29 Si 2 4.000 2.002 2.000 0.002 -0.002
30 Si 2 4.000 2.002 2.000 0.002 -0.002
31 Si 2 4.000 2.001 2.000 0.001 -0.001
32 Si 2 4.000 2.000 1.999 0.001 0.001
33 Si 2 4.000 2.001 1.999 0.001 -0.000
34 Si 2 4.000 2.001 2.000 0.001 -0.000
35 Si 2 4.000 2.001 2.000 0.001 -0.000
36 Si 2 4.000 2.001 2.000 0.001 -0.000
37 Si 2 4.000 2.001 1.999 0.002 -0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.000
39 Si 2 4.000 2.001 2.000 0.001 -0.000
40 Si 2 4.000 2.001 1.999 0.001 -0.000
41 Si 2 4.000 2.001 1.999 0.003 -0.000
42 Si 2 4.000 2.001 1.999 0.001 -0.000
43 Si 2 4.000 2.001 1.999 0.002 -0.000
44 Si 2 4.000 2.001 1.999 0.002 -0.000
45 Si 2 4.000 2.002 1.999 0.003 -0.000
46 Si 2 4.000 2.002 1.999 0.003 -0.000
47 Si 2 4.000 2.001 1.999 0.003 -0.000
48 Si 2 4.000 2.001 1.999 0.002 -0.000
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.001 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 -0.000
53 Si 2 4.000 2.001 1.999 0.003 -0.000
54 Si 2 4.000 2.001 1.999 0.002 -0.000
55 Si 2 4.000 2.002 1.999 0.003 -0.001
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.000 1.999 0.001 0.000
58 Si 2 4.000 2.000 2.000 0.000 -0.000
59 Si 2 4.000 2.000 2.000 0.001 0.000
60 Si 2 4.000 2.000 2.000 0.001 -0.000
61 Si 2 4.000 2.000 2.000 0.001 -0.000
62 Si 2 4.000 2.001 2.000 0.001 -0.001
63 Si 2 4.000 2.001 2.000 0.001 -0.000
64 Si 2 4.000 2.000 2.000 0.001 0.000
65 Si 2 4.000 2.001 2.000 0.001 -0.001
66 Si 2 4.000 2.001 2.000 0.001 -0.000
67 Si 2 4.000 2.001 1.999 0.001 -0.000
68 Si 2 4.000 2.001 1.999 0.001 0.000
69 Si 2 4.000 2.001 1.999 0.002 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.001
71 Si 2 4.000 2.001 1.999 0.001 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.002 1.999 0.003 -0.001
74 Si 2 4.000 2.001 1.999 0.002 -0.000
75 Si 2 4.000 2.001 1.999 0.002 0.000
76 Si 2 4.000 2.001 1.999 0.002 0.000
77 Si 2 4.000 2.002 1.998 0.003 -0.000
78 Si 2 4.000 2.002 1.999 0.003 -0.001
79 Si 2 4.000 2.002 1.999 0.003 -0.000
80 Si 2 4.000 2.001 1.999 0.002 -0.000
81 Si 2 4.000 2.001 1.999 0.003 -0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.000
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.002 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.002 1.999 0.003 -0.001
88 Si 2 4.000 2.001 1.999 0.002 -0.000
89 Si 2 4.000 2.001 2.000 0.001 -0.000
90 Si 2 4.000 2.000 2.000 0.000 -0.000
91 Si 2 4.000 2.001 2.000 0.001 -0.000
92 Si 2 4.000 2.001 2.000 0.001 -0.000
93 Si 2 4.000 2.000 1.999 0.001 0.000
94 Si 2 4.000 2.001 2.000 0.001 -0.000
95 Si 2 4.000 2.001 1.999 0.001 -0.000
96 Si 2 4.000 2.000 2.000 0.001 -0.000
97 Si 2 4.000 2.001 1.999 0.002 -0.001
98 Si 2 4.000 2.001 1.998 0.002 0.001
99 Si 2 4.000 2.000 1.999 0.002 0.001
100 Si 2 4.000 1.972 1.968 0.005 0.060
101 Si 2 4.000 2.003 1.999 0.004 -0.002
102 Si 2 4.000 2.002 2.000 0.002 -0.001
103 Si 2 4.000 2.002 2.000 0.002 -0.001
104 Si 2 4.000 2.001 1.998 0.002 0.001
105 Si 2 4.000 2.002 1.998 0.004 -0.001
106 Si 2 4.000 2.001 1.999 0.002 -0.000
107 Si 2 4.000 2.001 1.999 0.002 0.000
108 Si 2 4.000 2.001 1.999 0.002 -0.000
109 Si 2 4.000 2.002 1.999 0.003 -0.000
110 Si 2 4.000 2.002 1.999 0.003 -0.001
111 Si 2 4.000 2.002 1.999 0.003 -0.001
112 Si 2 4.000 2.001 1.999 0.002 -0.000
113 Si 2 4.000 2.002 1.999 0.003 -0.001
114 Si 2 4.000 2.001 2.000 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.002 1.999 0.003 -0.001
120 Si 2 4.000 2.001 1.999 0.002 -0.001
121 Si 2 4.000 2.000 1.999 0.001 0.000
122 Si 2 4.000 2.002 2.000 0.001 -0.002
123 Si 2 4.000 2.001 2.000 0.002 -0.001
124 Si 2 4.000 2.002 2.000 0.002 -0.002
125 Si 2 4.000 2.002 2.000 0.002 -0.001
126 Si 2 4.000 2.001 1.999 0.001 0.000
127 Si 2 4.000 2.001 1.999 0.002 0.000
128 Si 2 4.000 2.002 2.000 0.002 -0.001
129 Si 2 4.000 2.000 2.000 0.001 -0.000
130 Si 2 4.000 2.001 1.999 0.001 -0.000
131 Si 2 4.000 2.000 2.000 0.001 -0.000
132 Si 2 4.000 2.001 2.000 0.001 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.001 2.000 0.001 -0.000
136 Si 2 4.000 2.000 2.000 0.001 -0.000
137 Si 2 4.000 2.001 1.999 0.002 -0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.000
139 Si 2 4.000 2.001 1.999 0.002 -0.000
140 Si 2 4.000 2.001 1.999 0.002 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.002 1.998 0.003 -0.000
143 Si 2 4.000 2.001 1.999 0.003 -0.000
144 Si 2 4.000 2.001 1.999 0.002 -0.000
145 Si 2 4.000 2.001 1.999 0.002 -0.000
146 Si 2 4.000 2.001 1.999 0.002 -0.000
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.002 -0.000
149 Si 2 4.000 2.001 2.000 0.001 -0.000
150 Si 2 4.000 2.001 1.999 0.003 -0.000
151 Si 2 4.000 2.002 1.999 0.003 -0.001
152 Si 2 4.000 2.001 1.999 0.001 -0.000
153 Si 2 4.000 2.000 2.000 0.001 0.000
154 Si 2 4.000 2.000 2.000 0.001 -0.000
155 Si 2 4.000 2.000 2.000 0.001 0.000
156 Si 2 4.000 2.000 2.000 0.001 0.000
157 Si 2 4.000 2.001 2.000 0.000 -0.001
158 Si 2 4.000 2.000 2.000 0.001 -0.000
159 Si 2 4.000 2.000 2.000 0.001 -0.000
160 Si 2 4.000 2.000 2.000 -0.000 0.000
161 Si 2 4.000 2.000 1.999 0.001 0.000
162 Si 2 4.000 2.001 1.999 0.001 -0.000
163 Si 2 4.000 2.000 2.000 0.001 0.000
164 Si 2 4.000 2.001 1.999 0.001 -0.000
165 Si 2 4.000 2.001 2.000 0.001 -0.000
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.001 1.999 0.001 -0.000
168 Si 2 4.000 2.000 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 1.999 0.002 -0.000
171 Si 2 4.000 2.001 1.999 0.001 0.000
172 Si 2 4.000 2.001 1.999 0.002 -0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.002 1.999 0.003 -0.000
175 Si 2 4.000 2.002 1.999 0.003 -0.001
176 Si 2 4.000 2.001 1.999 0.002 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.001 2.000 0.001 -0.000
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.002 -0.000
181 Si 2 4.000 2.001 1.999 0.001 -0.000
182 Si 2 4.000 2.001 1.999 0.002 -0.000
183 Si 2 4.000 2.002 1.999 0.003 -0.001
184 Si 2 4.000 2.001 1.999 0.001 -0.000
185 Si 2 4.000 2.000 2.000 0.000 -0.000
186 Si 2 4.000 2.000 2.000 0.001 -0.000
187 Si 2 4.000 2.000 2.000 0.000 -0.000
188 Si 2 4.000 2.000 2.000 0.001 0.000
189 Si 2 4.000 2.000 2.000 0.000 -0.000
190 Si 2 4.000 2.000 2.000 0.001 0.000
191 Si 2 4.000 2.000 2.000 0.001 -0.000
192 Si 2 4.000 2.000 2.000 0.000 0.000
193 Si 2 4.000 2.000 2.000 0.000 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.000 1.999 0.001 0.000
196 Si 2 4.000 2.000 1.999 0.001 0.000
197 Si 2 4.000 2.001 2.000 0.001 -0.000
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.000 1.999 0.001 0.000
200 Si 2 4.000 2.001 1.999 0.001 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 1.999 0.002 -0.000
203 Si 2 4.000 2.001 1.999 0.002 -0.000
204 Si 2 4.000 2.001 1.999 0.002 -0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.002 1.999 0.003 -0.001
207 Si 2 4.000 2.002 1.999 0.003 -0.000
208 Si 2 4.000 2.001 1.999 0.002 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 2.000 0.001 -0.001
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.001 1.999 0.002 -0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.000
214 Si 2 4.000 2.001 1.999 0.002 -0.000
215 Si 2 4.000 2.002 1.999 0.003 -0.001
216 Si 2 4.000 2.001 1.999 0.001 -0.000
217 Si 2 4.000 2.000 2.000 0.000 -0.000
218 Si 2 4.000 2.000 2.000 0.000 -0.000
219 Si 2 4.000 2.000 2.000 0.001 -0.000
220 Si 2 4.000 2.001 2.000 0.001 -0.000
221 Si 2 4.000 2.000 2.000 0.000 0.000
222 Si 2 4.000 2.000 1.999 0.001 0.000
223 Si 2 4.000 2.000 2.000 0.001 -0.000
224 Si 2 4.000 2.000 2.000 0.000 0.000
225 Si 2 4.000 2.000 2.000 0.000 0.000
226 Si 2 4.000 2.001 1.999 0.001 0.000
227 Si 2 4.000 2.000 2.000 0.001 0.000
228 Si 2 4.000 2.001 1.999 0.001 0.000
229 Si 2 4.000 2.001 2.000 0.001 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.001 2.000 0.001 -0.000
232 Si 2 4.000 2.001 1.999 0.001 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 1.999 0.002 -0.000
235 Si 2 4.000 2.001 1.999 0.002 0.000
236 Si 2 4.000 2.001 1.999 0.002 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.002 1.999 0.003 -0.001
239 Si 2 4.000 2.001 1.999 0.003 -0.000
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.001
242 Si 2 4.000 2.001 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.003 -0.000
245 Si 2 4.000 2.001 1.999 0.002 0.000
246 Si 2 4.000 2.001 1.999 0.002 -0.000
247 Si 2 4.000 2.002 1.999 0.003 -0.001
248 Si 2 4.000 2.001 1.999 0.002 -0.000
249 Si 2 4.000 2.000 2.000 0.000 -0.000
250 Si 2 4.000 2.001 2.000 0.001 -0.001
251 Si 2 4.000 2.000 2.000 0.001 -0.000
252 Si 2 4.000 2.001 2.000 0.001 -0.000
253 Si 2 4.000 2.000 2.000 0.001 0.000
254 Si 2 4.000 2.000 2.000 0.001 0.000
255 Si 2 4.000 2.000 2.000 0.001 0.000
256 Si 2 4.000 2.000 2.000 0.000 -0.000
257 Si 2 4.000 2.000 2.000 0.001 -0.000
258 Si 2 4.000 2.001 1.999 0.002 0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.001 0.000
261 Si 2 4.000 2.001 1.999 0.002 -0.001
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 2.000 0.001 -0.000
264 Si 2 4.000 2.000 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.000
266 Si 2 4.000 2.002 1.999 0.003 -0.000
267 Si 2 4.000 2.001 1.999 0.003 -0.000
268 Si 2 4.000 2.001 1.999 0.002 0.000
269 Si 2 4.000 2.002 1.999 0.003 -0.001
270 Si 2 4.000 2.002 1.998 0.004 -0.000
271 Si 2 4.000 2.002 1.999 0.003 -0.001
272 Si 2 4.000 2.001 1.999 0.002 0.000
273 Si 2 4.000 2.002 1.999 0.003 -0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.000
275 Si 2 4.000 2.001 1.999 0.003 -0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.003 -0.000
279 Si 2 4.000 2.002 1.999 0.003 -0.001
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.000 2.000 0.001 -0.000
282 Si 2 4.000 2.000 2.000 0.001 -0.000
283 Si 2 4.000 2.001 2.000 0.001 -0.000
284 Si 2 4.000 2.001 2.000 0.001 -0.000
285 Si 2 4.000 2.000 2.000 0.001 -0.000
286 Si 2 4.000 2.001 2.000 0.001 -0.000
287 Si 2 4.000 2.001 2.000 0.001 -0.000
288 Si 2 4.000 2.000 2.000 0.000 -0.000
289 Si 2 4.000 2.000 2.000 0.001 -0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.001 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.002 -0.001
294 Si 2 4.000 2.001 1.999 0.002 -0.000
295 Si 2 4.000 2.001 1.999 0.001 -0.000
296 Si 2 4.000 2.001 1.999 0.002 0.000
297 Si 2 4.000 2.001 1.999 0.002 -0.000
298 Si 2 4.000 2.001 1.999 0.002 -0.000
299 Si 2 4.000 2.001 1.999 0.002 -0.000
300 Si 2 4.000 2.001 1.999 0.002 0.000
301 Si 2 4.000 2.002 1.999 0.003 -0.001
302 Si 2 4.000 2.002 1.999 0.003 -0.000
303 Si 2 4.000 2.002 1.999 0.003 -0.001
304 Si 2 4.000 2.001 1.999 0.002 0.000
305 Si 2 4.000 2.002 1.999 0.003 -0.001
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.001 1.999 0.002 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.002 1.999 0.003 -0.001
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.000 2.000 0.001 -0.000
314 Si 2 4.000 2.000 2.000 0.001 -0.000
315 Si 2 4.000 2.001 2.000 0.001 -0.000
316 Si 2 4.000 2.001 1.999 0.001 0.000
317 Si 2 4.000 2.001 2.000 0.001 -0.000
318 Si 2 4.000 2.000 1.999 0.001 0.000
319 Si 2 4.000 2.001 2.000 0.001 -0.000
320 Si 2 4.000 2.000 2.000 0.001 -0.000
321 Si 2 4.000 2.001 1.999 0.001 0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.001
326 Si 2 4.000 2.001 1.999 0.002 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 1.999 0.002 -0.000
329 Si 2 4.000 2.002 1.999 0.003 -0.001
330 Si 2 4.000 2.001 1.999 0.003 -0.000
331 Si 2 4.000 2.001 1.999 0.002 -0.000
332 Si 2 4.000 2.001 1.999 0.002 -0.000
333 Si 2 4.000 2.002 1.999 0.003 -0.001
334 Si 2 4.000 2.002 1.999 0.003 -0.001
335 Si 2 4.000 2.002 1.999 0.003 -0.000
336 Si 2 4.000 2.001 1.999 0.002 0.000
337 Si 2 4.000 2.002 1.999 0.003 -0.001
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.001 1.999 0.002 -0.000
340 Si 2 4.000 2.001 1.999 0.002 -0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.002 1.999 0.003 -0.001
344 Si 2 4.000 2.001 1.999 0.002 -0.000
345 Si 2 4.000 2.001 2.000 0.001 -0.000
346 Si 2 4.000 2.001 2.000 0.001 -0.000
347 Si 2 4.000 2.000 2.000 0.001 -0.000
348 Si 2 4.000 2.001 1.999 0.001 0.000
349 Si 2 4.000 2.001 2.000 0.001 -0.000
350 Si 2 4.000 2.001 1.999 0.001 -0.000
351 Si 2 4.000 2.001 2.000 0.001 -0.000
352 Si 2 4.000 2.001 1.999 0.001 -0.000
353 Si 2 4.000 2.001 2.000 0.001 -0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.001
358 Si 2 4.000 2.001 1.999 0.003 -0.000
359 Si 2 4.000 2.001 1.999 0.001 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.002 1.999 0.003 -0.001
362 Si 2 4.000 2.002 1.999 0.003 -0.000
363 Si 2 4.000 2.001 1.999 0.003 -0.000
364 Si 2 4.000 2.001 1.999 0.003 -0.000
365 Si 2 4.000 2.002 1.999 0.003 -0.001
366 Si 2 4.000 2.002 1.999 0.004 -0.001
367 Si 2 4.000 2.002 1.999 0.003 -0.000
368 Si 2 4.000 2.001 1.999 0.002 -0.000
369 Si 2 4.000 2.002 1.999 0.003 -0.001
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.001 1.999 0.002 -0.000
372 Si 2 4.000 2.002 1.999 0.003 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.002 1.999 0.003 -0.001
376 Si 2 4.000 2.001 1.999 0.002 -0.000
377 Si 2 4.000 2.000 2.000 0.001 -0.000
378 Si 2 4.000 2.000 2.000 0.001 -0.000
379 Si 2 4.000 2.000 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.001 -0.000
381 Si 2 4.000 2.001 2.000 0.001 -0.000
382 Si 2 4.000 2.001 2.000 0.001 -0.000
383 Si 2 4.000 2.001 2.000 0.001 -0.000
384 Si 2 4.000 2.001 1.999 0.001 -0.000
385 Si 2 4.000 2.001 1.999 0.002 -0.001
386 Si 2 4.000 2.001 1.998 0.003 0.001
387 Si 2 4.000 1.973 1.967 0.005 0.060
388 Si 2 4.000 2.000 1.999 0.002 0.001
389 Si 2 4.000 2.002 1.999 0.003 -0.001
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.002 2.000 0.002 -0.002
392 Si 2 4.000 2.001 1.998 0.003 0.001
393 Si 2 4.000 2.002 1.998 0.004 -0.001
394 Si 2 4.000 2.001 1.999 0.002 -0.000
395 Si 2 4.000 2.001 1.999 0.003 -0.000
396 Si 2 4.000 2.001 1.999 0.002 0.000
397 Si 2 4.000 2.002 1.999 0.004 -0.001
398 Si 2 4.000 2.002 1.999 0.003 -0.001
399 Si 2 4.000 2.002 1.999 0.003 -0.001
400 Si 2 4.000 2.001 1.999 0.002 -0.000
401 Si 2 4.000 2.002 1.999 0.003 -0.001
402 Si 2 4.000 2.001 1.999 0.002 -0.001
403 Si 2 4.000 2.002 1.999 0.003 -0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.002 1.999 0.003 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.002 1.999 0.003 -0.001
408 Si 2 4.000 2.002 1.999 0.002 -0.001
409 Si 2 4.000 2.001 1.999 0.002 0.000
410 Si 2 4.000 2.001 2.000 0.002 -0.001
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 2.000 0.001 -0.001
413 Si 2 4.000 2.001 1.999 0.002 0.000
414 Si 2 4.000 2.002 2.000 0.002 -0.002
415 Si 2 4.000 2.001 1.999 0.002 -0.000
416 Si 2 4.000 2.002 2.000 0.002 -0.002
417 Si 2 4.000 2.001 1.999 0.002 0.000
418 Si 2 4.000 2.001 1.999 0.002 0.000
419 Si 2 4.000 2.001 1.999 0.002 0.000
420 Si 2 4.000 2.001 1.999 0.001 0.000
421 Si 2 4.000 2.002 1.999 0.003 -0.001
422 Si 2 4.000 2.002 2.000 0.002 -0.002
423 Si 2 4.000 2.001 2.000 0.001 -0.000
424 Si 2 4.000 2.001 1.999 0.002 0.000
425 Si 2 4.000 2.002 1.999 0.003 -0.001
426 Si 2 4.000 2.001 1.999 0.002 -0.000
427 Si 2 4.000 2.001 1.999 0.002 0.000
428 Si 2 4.000 2.001 1.999 0.002 0.000
429 Si 2 4.000 2.002 1.999 0.004 -0.001
430 Si 2 4.000 2.002 1.999 0.003 -0.001
431 Si 2 4.000 2.001 1.999 0.002 -0.001
432 Si 2 4.000 2.001 1.999 0.003 0.000
433 Si 2 4.000 2.002 1.999 0.003 -0.000
434 Si 2 4.000 2.001 1.999 0.002 -0.000
435 Si 2 4.000 2.001 1.999 0.003 -0.000
436 Si 2 4.000 2.001 1.999 0.002 -0.000
437 Si 2 4.000 2.002 1.999 0.003 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.002 1.999 0.003 -0.001
440 Si 2 4.000 2.001 1.999 0.003 -0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 2.000 0.001 -0.000
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.001 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.001 0.000
447 Si 2 4.000 2.001 2.000 0.001 -0.000
448 Si 2 4.000 2.001 1.999 0.001 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 1.999 0.002 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.002 -0.000
453 Si 2 4.000 2.002 1.999 0.003 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.001
455 Si 2 4.000 2.001 1.999 0.001 -0.000
456 Si 2 4.000 2.001 1.999 0.003 -0.000
457 Si 2 4.000 2.002 1.999 0.004 -0.001
458 Si 2 4.000 2.001 1.999 0.003 -0.000
459 Si 2 4.000 2.001 1.999 0.003 -0.000
460 Si 2 4.000 2.001 1.999 0.002 -0.000
461 Si 2 4.000 2.002 1.998 0.004 -0.001
462 Si 2 4.000 2.002 1.999 0.003 -0.001
463 Si 2 4.000 2.002 1.999 0.003 -0.000
464 Si 2 4.000 2.001 1.999 0.003 -0.000
465 Si 2 4.000 2.002 1.999 0.003 -0.001
466 Si 2 4.000 2.001 1.999 0.002 -0.000
467 Si 2 4.000 2.002 1.999 0.003 -0.000
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.002 1.999 0.003 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.002 1.999 0.003 -0.001
472 Si 2 4.000 2.001 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 2.000 0.001 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.001 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 2.000 0.001 -0.000
479 Si 2 4.000 2.001 2.000 0.001 -0.000
480 Si 2 4.000 2.001 1.999 0.002 0.000
481 Si 2 4.000 2.002 1.999 0.003 -0.001
482 Si 2 4.000 2.002 1.999 0.003 -0.001
483 Si 2 4.000 2.003 1.999 0.004 -0.002
484 Si 2 4.000 2.002 1.999 0.003 -0.002
485 Si 2 4.000 2.002 1.998 0.003 -0.000
486 Si 2 4.000 2.002 1.999 0.003 -0.000
487 Si 2 4.000 2.003 1.999 0.003 -0.002
488 Si 2 4.000 2.002 1.999 0.003 -0.001
489 Si 2 4.000 2.002 1.998 0.004 -0.001
490 Si 2 4.000 2.002 1.999 0.003 -0.000
491 Si 2 4.000 2.002 1.999 0.003 -0.001
492 Si 2 4.000 2.002 1.999 0.003 -0.000
493 Si 2 4.000 2.002 1.998 0.004 -0.000
494 Si 2 4.000 2.002 1.999 0.003 -0.000
495 Si 2 4.000 2.002 1.998 0.003 -0.000
496 Si 2 4.000 2.001 1.999 0.003 -0.000
497 Si 2 4.000 2.002 1.999 0.003 -0.001
498 Si 2 4.000 2.001 1.999 0.002 0.000
499 Si 2 4.000 2.002 1.999 0.003 -0.000
500 Si 2 4.000 2.001 1.999 0.003 -0.000
501 Si 2 4.000 2.002 1.999 0.003 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.000
503 Si 2 4.000 2.002 1.999 0.003 -0.001
504 Si 2 4.000 2.001 1.999 0.003 -0.000
505 Si 2 4.000 2.001 1.999 0.001 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.001
507 Si 2 4.000 2.001 1.998 0.003 0.001
508 Si 2 4.000 2.001 1.999 0.003 0.000
509 Si 2 4.000 2.001 2.000 0.002 -0.001
510 Si 2 4.000 2.001 2.000 0.001 -0.001
511 Si 2 4.000 2.001 2.000 0.002 -0.001
512 Si 2 4.000 1.974 1.967 0.007 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= -39.93205647 Y= -42.59012259 Z= -39.23652827 Total= 70.34197059
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27376195 -0.24642564 -0.23756020 -0.23751746
-0.23747838 -0.23706099 -0.23702263 -0.23493324
-0.22814637 -0.22813639 -0.22810907 -0.22757993
-0.22754599 -0.22750422 -0.22723162 -0.22722080
-0.22719776 -0.22719073 -0.22717386 -0.22335416
-0.21817145 -0.21813416 -0.21810166 -0.21799768
-0.21797059 -0.21795219 -0.21792413 -0.21498021
-0.20809652 -0.20807684 -0.20800065 -0.20781924
-0.20776979 -0.20585002 -0.19993885 -0.19990785
-0.19987022 -0.19901723 -0.19896845 -0.19895173
-0.19893776 -0.19892502 -0.19869434 -0.19864695
-0.19863854 -0.19851797 -0.19850008 -0.19848007
-0.19841469 -0.19838794 -0.19837078 -0.19829610
-0.19827938 -0.19821328 -0.19817977 -0.19815748
-0.19812160 -0.19426397 -0.19110315 -0.19107969
-0.19099335 -0.19070254 -0.19065253 -0.19064180
-0.19050799 -0.19010301 -0.19009597 -0.19007925
-0.19005981 -0.19005825 -0.19004364 -0.19004136
-0.19003285 -0.19001222 -0.19000986 -0.18999419
-0.18998202 -0.18997627 -0.18996721 -0.18995831
-0.18992054 -0.18180581 -0.17323625 -0.17317768
-0.17312396 -0.17264529 -0.17260775 -0.17256689
-0.17254698 -0.17252584 -0.17246643 -0.17241692
-0.17235630 -0.17056722 -0.16908072 -0.16905600
-0.16891927 -0.16772629 -0.16769271 -0.16767223
-0.16761919 -0.16755857 -0.16755297 -0.16752063
-0.16750378 -0.16749532 -0.16744704 -0.16743042
-0.16742685 -0.16732611 -0.16729226 -0.16728382
-0.16727064 -0.16726269 -0.16724153 -0.16715959
-0.16712976 -0.16309547 -0.16164574 -0.16161162
-0.16152829 -0.16118556 -0.16016824 -0.16013925
-0.16003713 -0.15981681 -0.15975487 -0.15718615
-0.15381798 -0.15380671 -0.15376421 -0.15289413
-0.15286012 -0.15250443 -0.15249623 -0.15245513
-0.15245265 -0.15240804 -0.15238393 -0.15233833
-0.15230814 -0.15229452 -0.15227954 -0.15226729
-0.15222307 -0.15194303 -0.15193267 -0.15191971
-0.15190653 -0.15188864 -0.15186777 -0.14946082
-0.14837931 -0.14835478 -0.14824793 -0.14786069
-0.14780594 -0.14778538 -0.14776154 -0.14775114
-0.14769167 -0.14768144 -0.14764266 -0.14761507
-0.14758194 -0.14756070 -0.14755870 -0.14753276
-0.14751484 -0.14750402 -0.14750018 -0.14748991
-0.14746366 -0.14745555 -0.14744655 -0.14385064
-0.14287922 -0.14279936 -0.14278323 -0.14235073
-0.14231281 -0.14222695 -0.14212724 -0.14210257
-0.14209410 -0.14204049 -0.14203156 -0.14193217
-0.14189674 -0.14187410 -0.14182698 -0.14181196
-0.14180329 -0.14179657 -0.14177069 -0.14174490
-0.14171826 -0.14170362 -0.14167944 -0.13516258
-0.13381495 -0.13380337 -0.13373326 -0.13338467
-0.13333514 -0.13332728 -0.13309777 -0.13307971
-0.13304583 -0.13300923 -0.13299680 -0.13289904
-0.13286029 -0.13285522 -0.13281824 -0.13279479
-0.13272855 -0.13271845 -0.13269771 -0.13268381
-0.13267530 -0.13266237 -0.13264490 -0.11375025
-0.11107433 -0.11106960 -0.11106113 -0.11064867
-0.11063942 -0.11062607 -0.11057176 -0.11056054
-0.11049595 -0.11048576 -0.11047715 -0.10139064
-0.09685513 -0.09680539 -0.09658741 -0.09602278
-0.09589376 -0.09413409 -0.09352770 -0.09350726
-0.09327003 -0.09288138 -0.09279053 -0.09274976
-0.09272135 -0.09267493 -0.09266493 -0.09255093
-0.09252926 -0.09250894 -0.09244400 -0.09242503
-0.09241579 -0.09238187 -0.09236021 -0.09226994
-0.09224380 -0.09220949 -0.09217844 -0.09214258
-0.09212592 -0.08972733 -0.08951287 -0.08944064
-0.08937928 -0.08930062 -0.08928344 -0.08928099
-0.08923107 -0.08915905 -0.08914373 -0.08912689
-0.08912123 -0.07658107 -0.07449432 -0.07448831
-0.07448111 -0.07383198 -0.07381447 -0.07381221
-0.07378541 -0.07376701 -0.07369541 -0.07368497
-0.07366935 -0.06656919 -0.06506399 -0.06505816
-0.06498210 -0.06235626 -0.06018697 -0.06014120
-0.06010765 -0.05800095 -0.05796035 -0.05792181
-0.05790212 -0.05788078 -0.05785341 -0.05772394
-0.05770067 -0.05738243 -0.05737247 -0.05730598
-0.05730028 -0.05728754 -0.05727869 -0.05726777
-0.05725141 -0.05720092 -0.05716578 -0.05714510
-0.05709649 -0.05278184 -0.05108332 -0.05100456
-0.05093906 -0.04998644 -0.04996585 -0.04993040
-0.04976296 -0.04975580 -0.04963133 -0.04961618
-0.04960669 -0.04957647 -0.04956287 -0.04954921
-0.04944046 -0.04941372 -0.04933733 -0.04932171
-0.04932107 -0.04931042 -0.04930661 -0.04928362
-0.04926572 -0.04568791 -0.04506780 -0.04505420
-0.04501232 -0.04318583 -0.04316053 -0.04315471
-0.04292318 -0.04290435 -0.04289963 -0.04287395
-0.04285442 -0.04283640 -0.04283557 -0.04282370
-0.04280032 -0.04274175 -0.04272175 -0.04268389
-0.04267346 -0.04266271 -0.04262708 -0.04261653
-0.04260727 -0.04240393 -0.04234781 -0.04233983
-0.04233138 -0.04231386 -0.04230059 -0.04229362
-0.04225581 -0.04218417 -0.04217682 -0.04216417
-0.04215509 -0.04214400 -0.04214343 -0.04212205
-0.04211929 -0.04207362 -0.04206528 -0.04205728
-0.04204705 -0.04203364 -0.04202297 -0.04200102
-0.04199094 -0.03030243 -0.02889024 -0.02887172
-0.02885829 -0.02806862 -0.02804789 -0.02753532
-0.02749214 -0.02748856 -0.02745615 -0.02744095
-0.02741719 -0.02739248 -0.02737269 -0.02736747
-0.02734487 -0.02733895 -0.02731522 -0.02715263
-0.02713909 -0.02713627 -0.02712937 -0.02711735
-0.02710834 -0.01967196 -0.01953429 -0.01946745
-0.01944664 -0.01939115 -0.01934267 -0.01113187
-0.01052024 -0.01047741 -0.01046158 -0.00971425
-0.00969900 -0.00969224 -0.00968708 -0.00967716
-0.00965048 -0.00962774 -0.00962083 -0.00413424
-0.00402230 -0.00400207 -0.00398407 -0.00285615
-0.00282209 -0.00279570 -0.00263007 -0.00218663
-0.00217272 -0.00216117 -0.00215346 -0.00214811
-0.00214222 -0.00211241 -0.00210555 -0.00209420
-0.00208899 -0.00207181 -0.00205741 -0.00204761
-0.00204032 -0.00203919 -0.00202848 0.02594850
0.02600699 0.02605072 0.03032375 0.03324730
0.03325980 0.03330186 0.03357656 0.03364050
0.03371822 0.03374747 0.03385408 0.03386156
0.03387517 0.03391446 0.03394154 0.03396849
0.03412654 0.03413645 0.03415081 0.03416369
0.03416917 0.03418186 0.03419214 0.03420153
0.03422201 0.03423422 0.03424193 0.03424234
0.03426332 0.03429082 0.03430406 0.03436126
0.03436295 0.03437447 0.03442408 0.03623955
0.03625416 0.03627088 0.03671352 0.03681716
0.03697874 0.03698795 0.03702831 0.03703482
0.03706452 0.03709168 0.03710897 0.03720575
0.03727165 0.03729681 0.03730349 0.03732923
0.03733329 0.03735332 0.03744718 0.03747084
0.03748204 0.03749015 0.03749255 0.04620091
0.04621020 0.04625002 0.04700034 0.04746712
0.04749034 0.04750920 0.04759734 0.04895041
0.04896818 0.04898598 0.05069710 0.05073538
0.05082547 0.05083602 0.05086099 0.05086566
0.05087900 0.05089154 0.05093949 0.05319554
0.05320387 0.05321249 0.05431738 0.05445141
0.05446909 0.05447640 0.05448584 0.05449076
0.05456434 0.05457155 0.05459267 0.05774208
0.05776242 0.05780446 0.06032897 0.06159857
0.06171128 0.06173804 0.06176070 0.06178069
0.06211927 0.06217695 0.06219269 0.06219647
0.06225473 0.06225711 0.06227383 0.06228715
0.06230460 0.06230919 0.06232596 0.06233992
0.06234803 0.06236376 0.06242520 0.06246589
0.06248060 0.06250171 0.06250776 0.06252503
0.06253072 0.06435326 0.06440073 0.06448541
0.06526746 0.06535542 0.06540565 0.06547324
0.06548609 0.06550562 0.06551216 0.06555177
0.06558447 0.06559712 0.06564170 0.06566135
0.06567877 0.06569229 0.06571097 0.06571720
0.06573060 0.06575352 0.06575729 0.06577868
0.06580015 0.06597723 0.06600456 0.06603044
0.06617452 0.06618733 0.06624268 0.06663360
0.06670304 0.06676133 0.06678880 0.06680499
0.06685516 0.06686108 0.06687468 0.06695060
0.06696362 0.06697068 0.06698756 0.06708840
0.06711785 0.06719184 0.06720220 0.06721960
0.06722116 0.06875442 0.06878237 0.06880906
0.06894266 0.06895303 0.06896971 0.06897681
0.06898729 0.06902795 0.06903528 0.06904017
0.06904720 0.06907077 0.06908161 0.06908471
0.06910623 0.06911904 0.06912666 0.06913439
0.06913822 0.06914716 0.06915598 0.06922264
0.06924672 0.08350178 0.08354274 0.08358399
0.08747560 0.08750702 0.08754587 0.08836259
0.08837642 0.08843967 0.09057968 0.09059844
0.09063796 0.09067181 0.09069078 0.09071590
0.09072791 0.09073668 0.09084430 0.09088219
0.09089655 0.09090971 0.09097269 0.09098293
0.09101176 0.09102301 0.09107461 0.09110879
0.09114798 0.09116891 0.09118948 0.09134153
0.09175930 0.09176925 0.09179198 0.09215610
0.09215939 0.09216906 0.09239106 0.09248101
0.09249581 0.09249778 0.09256683 0.09257921
0.09284719 0.09286162 0.09287799 0.09289769
0.09289902 0.09291357 0.09292548 0.09293598
0.09295079 0.09299794 0.09300563 0.09301121
0.09302394 0.09302949 0.09311488 0.09318869
0.09319133 0.09319641 0.09323931 0.09324825
0.09329772 0.09331789 0.09333241 0.09548882
0.09552636 0.09557694 0.09658017 0.09660813
0.09663810 0.09678554 0.09681123 0.09681834
0.09683129 0.09683376 0.09684515 0.09690762
0.09691634 0.09692344 0.09693182 0.09694037
0.09695503 0.09697569 0.09702485 0.09705440
0.09742595 0.09743600 0.09744319 0.09751446
0.09753432 0.09754007 0.09765365 0.09767528
0.09769788 0.09770902 0.09772578 0.09772711
0.09773979 0.09775322 0.09775859 0.10055274
0.10058724 0.10064281 0.10113692 0.10140841
0.10143328 0.10146909 0.10147945 0.10152465
0.10165273 0.10167313 0.10168899 0.10180119
0.10182208 0.10184065 0.10184469 0.10187727
0.10188322 0.10191502 0.10191988 0.10203131
0.10208831 0.10211443 0.10213311 0.10305474
0.10309316 0.10315056 0.10324630 0.10327026
0.10328741 0.10329465 0.10336118 0.10338572
0.10339271 0.10339578 0.10340773 0.10925286
0.10941141 0.10946207 0.11077642 0.11085328
0.11088780 0.11095857 0.11100240 0.11109824
0.11110764 0.11115755 0.11118490 0.11127101
0.11129102 0.11130690 0.11134234 0.11134763
0.11135865 0.11135939 0.11137602 0.11146606
0.11149919 0.11151130 0.11152185 0.11299645
0.11302550 0.11307777 0.11313262 0.11314539
0.11318178 0.11321458 0.11322742 0.11323666
0.11324341 0.11324648 0.11325822 0.11326744
0.11327860 0.11329247 0.11330843 0.11334744
0.11335708 0.11336397 0.11338720 0.11342959
0.11343710 0.11344179 0.11344770 0.12118333
0.12120274 0.12124605 0.12265670 0.12268014
0.12272819 0.12277440 0.12279910 0.12281034
0.12287298 0.12292037 0.12292770 0.12378346
0.12380918 0.12383131 0.12395819 0.12437452
0.12438768 0.12462190 0.12463983 0.12464278
0.12474648 0.12475673 0.12477282 0.12478563
0.12479016 0.12480103 0.12480873 0.12482381
0.12488948 0.12490330 0.12491588 0.12492679
0.12493723 0.12494893 0.12495794 0.13090286
0.13091160 0.13094662 0.13223480 0.13224134
0.13226332 0.13233708 0.13246255 0.13246601
0.13246974 0.13261044 0.13263007 0.13334250
0.13336110 0.13338837 0.13375696 0.13380660
0.13381947 0.13385898 0.13388349 0.13389470
0.13390603 0.13393505 0.13397334 0.13398398
0.13400221 0.13401452 0.13401629 0.13411586
0.13415906 0.13420511 0.13421658 0.13422622
0.13423105 0.13424182 0.13432233 0.13825436
0.13826881 0.13831740 0.13920865 0.13928561
0.13945703 0.13947074 0.13956975 0.13965828
0.13967270 0.13970526 0.13973816 0.13980915
0.13986097 0.13987185 0.13988753 0.13990993
0.13992437 0.13994651 0.14007169 0.14007733
0.14009607 0.14011124 0.14012112 0.14203576
0.14222593 0.14224890 0.14227456 0.14263863
0.14265207 0.14282769 0.14287819 0.14304672
0.14310907 0.14322615 0.14332818 0.14337017
0.14343702 0.14347543 0.14355328 0.14356138
0.14359136 0.14508182 0.14512372 0.14525350
0.14529538 0.14533253 0.14537807 0.14542562
0.14553585 0.14592228 0.14594519 0.14596252
0.14596498 0.14599898 0.14600958 0.14602201
0.14603239 0.14604456 0.14607237 0.14607936
0.14618112 0.14621114 0.14627044 0.14631644
0.14633641 0.14841438 0.14845702 0.14850921
0.14859224 0.14866064 0.14870207 0.14872727
0.14873727 0.16099184 0.16100776 0.16106227
0.16228520 0.16231578 0.16233681 0.16248457
0.16252887 0.16253989 0.16280588 0.16280984
0.16284107 0.16393865 0.16396598 0.16397779
0.16416750 0.16419146 0.16428403 0.16429423
0.16431622 0.16432298 0.16433308 0.16434725
0.16435516 0.16436745 0.16437543 0.16439034
0.16439786 0.18053287 0.18054176 0.18059214
0.18116268 0.18119753 0.18134023 0.18137347
0.18138674 0.18154514 0.18156820 0.18159329
0.18166863 0.19176310 0.19186850 0.19208387
0.21926063
Fermi Energy [eV] : 5.966385
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27356202 -0.24635246 -0.23749036 -0.23744332
-0.23740055 -0.23699284 -0.23694952 -0.23485199
-0.22806867 -0.22805609 -0.22802452 -0.22751103
-0.22747426 -0.22742892 -0.22716177 -0.22715231
-0.22712610 -0.22711672 -0.22709852 -0.22326781
-0.21809640 -0.21805786 -0.21801853 -0.21792551
-0.21789632 -0.21787737 -0.21785208 -0.21490511
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0.18142385 0.18157898 0.18161430 0.18162657
0.18170536 0.19180657 0.19197884 0.19265196
Fermi Energy [eV] : 5.242327
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21568471 0.21584590 0.21607586 0.21613961
0.21625528 0.21640312 0.21982143 0.22020088
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0.29569405 0.29570158 0.29571749 0.29573777
0.29896897 0.29900217 0.29906811 0.29908964
0.30006996 0.30013940 0.30015211 0.30019199
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0.30041972 0.30044222 0.30045017 0.30057565
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0.30705867 0.30706251 0.30707343 0.30721107
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0.30748721 0.30750340 0.30752484 0.30754613
0.30815713 0.30816504 0.30817003 0.30867776
0.30870705 0.30890352 0.30891047 0.30893094
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1.40959953 1.40960300 1.40963729 1.40965597
1.40967086 1.40968681 1.40987029 1.40987703
1.40989396 1.40991677 1.40992817 1.41009872
1.41013506 1.41017018 1.41019565 1.41028169
1.41031686 1.41032565 1.41035881 1.43099100
1.43120847 1.43125022 1.43129580 1.43141905
1.43145008 1.43149742 1.43202464 1.45287489
1.45288375 1.45289037 1.45362059 1.45362745
1.45364215 1.45403466 1.45403669 1.45408417
1.45408751 1.45409228 1.45411075 1.46120580
1.46124466 1.46126291 1.46132711 1.46134707
1.46176179 1.46177874 1.46179806 1.46184035
1.46185836 1.46186644 1.46187519 1.47707708
1.47710080 1.47714914 1.47729682 1.47731777
1.47790230 1.47795284 1.47799543 1.47824654
1.47827122 1.47829230 1.47831223 1.47836793
1.47838431 1.47842456 1.47844721 1.47847155
1.47856252 1.47865325 1.47867406 1.47872135
1.47874888 1.47877928 1.47882802 1.48523469
1.48524396 1.48528971 1.48621201 1.48625314
1.48626252 1.48663927 1.48665378 1.48667730
1.48674378 1.48677129 1.48680247 1.48788973
1.48879830 1.48891153 1.48912329 1.48919051
1.48921635 1.49392138 1.49427388 1.49429663
1.49441131 1.49444800 1.49452607 1.49518178
1.49520394 1.49525878 1.49526546 1.49528474
1.49529791 1.49533072 1.49534983 1.49536092
1.49546744 1.49548152 1.49554601 1.49561839
1.49567813 1.49571036 1.49574204 1.49580441
1.49580910 1.49625369 1.49629189 1.49634186
1.49637392 1.49649236 1.49650857 1.49653838
1.49659865 1.50608320 1.50613287 1.50614293
1.50615875 1.50622258 1.50627142 1.50652205
1.50655523 1.50657478 1.50665281 1.50665729
1.50667367 1.50667912 1.50672237 1.50672480
1.50675009 1.50680197 1.50684931 1.50689096
1.50689348 1.50689619 1.50693390 1.50697757
1.50698434 1.51163779 1.51164868 1.51166557
1.51250981 1.51253013 1.51255455 1.51260466
1.51260924 1.51262146 1.51266500 1.51266868
1.51271017 1.51275142 1.51275855 1.51278224
1.51279128 1.52317789 1.52321495 1.52324494
1.52325076 1.52327836 1.52331295 1.52366874
1.52368596 1.52374139 1.52391772 1.52394710
1.52396227 1.58030498 1.58064660 1.58077539
1.58087861 1.58103713 1.58111165 1.58158427
1.58175211 1.58191873 1.58213433 1.58215285
1.58229637 1.58360287 1.58369783 1.58377743
1.58381844 1.58388401 1.58411299 1.58461746
1.58463354 1.58464802 1.58465876 1.58472914
1.58474795 1.58478388 1.58486326 1.58488954
1.58491361 1.58496060 1.58498948 1.58501433
1.58504607 1.58507899 1.58510213 1.58512826
1.58516406 1.58972294 1.58975434 1.58978503
1.59280794 1.59287024 1.59290731 1.59298380
1.59314127 1.59416763 1.59419798 1.59425697
1.59431250 1.59442010 1.59446365 1.59448461
1.59449318 1.59451499 1.59454956 1.59456441
1.59460400 1.59463746 1.59465922 1.59469752
1.59474114 1.59476922 1.59483355 1.59484380
1.59754323 1.59776330 1.59780538 1.59783804
1.59786229 1.59823417 1.59828849 1.59833052
1.59841408 1.59850601 1.59856700 1.59859479
1.59866016 1.59867887 1.59868227 1.59900929
1.59918419 1.59920180 1.59944690 1.59949282
1.59959006 1.59974629 1.59978948 1.59986229
1.59993236 1.59998151 1.60006863 1.60007934
1.60009232 1.60011621 1.60017015 1.60020381
1.60025520 1.60040301 1.60041917 1.60044233
1.60377321 1.60379784 1.60381193 1.60432008
1.60433313 1.60455814 1.60456780 1.60457708
1.60469084 1.60479135 1.60483831 1.60484641
1.60485549 1.60487577 1.60488236 1.60490072
1.60492273 1.60494248 1.60510332 1.60514026
1.60515597 1.60517740 1.60524101 1.60531218
1.60542732 1.60550455 1.60555977 1.60556819
1.60560035 1.60563452 1.60568718 1.60569320
1.60573353 1.60588966 1.60596148 1.60600389
1.61387202 1.61439653 1.61446569 1.61449026
1.61469872 1.61474717 1.61492185 1.61496391
1.61506625 1.61509747 1.61516751 1.61524471
1.61530807 1.61534787 1.61537529 1.61540794
1.61551473 1.61553331 1.61556113 1.61561397
1.61571096 1.61600035 1.61606955 1.61613172
1.62638175 1.62642660 1.62644340 1.62650053
1.62659802 1.62671088 1.62682776 1.62686371
1.64559801 1.64563551 1.64567103 1.64573673
1.64577677 1.64607011 1.64609865 1.64614749
1.64627364 1.64630578 1.64635910 1.64641175
1.64644454 1.64646001 1.64651904 1.64655348
1.64659041 1.64671638 1.64675504 1.64677122
1.64678773 1.64683340 1.64690678 1.64705083
1.65517049 1.65525808 1.65535255 1.65550514
1.65554914 1.65575627 1.65579555 1.65580230
1.65585089 1.65591921 1.65597404 1.65602021
1.66368988 1.66377309 1.66395847 1.66399628
1.66401795 1.66404139 1.66412336 1.66415207
1.66418823 1.66422679 1.66425239 1.66434992
1.66509248 1.66516042 1.66527194 1.66528463
1.66532592 1.66541387 1.66549419 1.66552882
1.66558867 1.66562499 1.66569439 1.66582650
1.68705606 1.68710955 1.68714202 1.68716722
1.68718046 1.68769079 1.70395308 1.70398219
1.70497033 1.70503154 1.70507193 1.70512210
1.70514299 1.70519283 1.70521516 1.70551516
1.70554524 1.70561439 1.70562828 1.70566285
1.70567029 1.70569992 1.70571960 1.70576787
1.70579000 1.70580050 1.70583268 1.70589626
1.70592435 1.70595790 1.70825758 1.70830022
1.70831153 1.70835064 1.70840197 1.70845471
1.70849848 1.70852631 1.70853383 1.70854263
1.70856679 1.70857986 1.70864675 1.70867220
1.70873670 1.70875597 1.70876695 1.70885461
1.70888922 1.70893354 1.70897986 1.70899110
1.70901448 1.70910524 1.70983864 1.70996670
1.71016589 1.71784944 1.71787895 1.71791759
1.71849404 1.71851694 1.71863841 1.71864702
1.71867318 1.71890476 1.71911296 1.71915125
1.71917850 1.71918576 1.71921903 1.71923219
1.71923783 1.71924198 1.71926732 1.71930804
1.71933879 1.71934588 1.72001860 1.72002774
1.72008742 1.73282135 1.73283021 1.73289866
1.73292160 1.73293088 1.73303795 1.73311071
1.73313762 1.73323721 1.73326246 1.73332782
1.73337697 1.73342470 1.73346954 1.73354243
1.73355769 1.74701123 1.74902601 1.74911289
1.74917141 1.74938478 1.74941214 1.74947904
1.75011009 1.75020910 1.75024305 1.75025611
1.75034073 1.75036300 1.75039635 1.75058186
1.75101734 1.75115685 1.75126872 1.75129696
1.75133198 1.75136960 1.75138666 1.75144762
1.75150414 1.75156658 1.75157625 1.75160201
1.75165592 1.75167076 1.75174158 1.75176324
1.75177296 1.75180667 1.75186211 1.75189962
1.75190207 1.75191809 1.75194681 1.75198144
1.75198883 1.75203443 1.75207400 1.75209276
1.75230036 1.75232947 1.75298494 1.75303148
1.75307302 1.76572613 1.76574622 1.76578481
1.76582203 1.76588564 1.76595250 1.76601679
1.76602594 1.76613565 1.76628986 1.76637258
1.76641864 1.76646112 1.76668130 1.76669751
1.76675770 1.76677894 1.76681189 1.76684878
1.76705574 1.76707742 1.76758048 1.76762241
1.76762988 1.77489270 1.77494551 1.77498406
1.77508499 1.77510391 1.77531420 1.77539827
1.77540689 1.77544420 1.77547687 1.77550987
1.77556112 1.77563378 1.77569491 1.77573785
1.77579626 1.77587644 1.77588882 1.77591777
1.77596549 1.77598991 1.77703291 1.77708238
1.77708930 1.78695265 1.78698479 1.78702472
1.78704048 1.78707179 1.78737673 1.78740990
1.78741609 1.78753155 1.78753844 1.78756453
1.78762091 1.78764001 1.78768203 1.78778045
1.78781049 1.78783186 1.78786483 1.78787211
1.78789498 1.78794942 1.78817297 1.78821969
1.78822811 1.79180535 1.79284691 1.79287820
1.79291367 1.79324576 1.79327812 1.79329139
1.79330815 1.79332113 1.79337105 1.79341861
1.79343368 1.80540902 1.80547152 1.80548645
1.80558923 1.80561970 1.80592113 1.80603164
1.80607324 1.80610148 1.80610505 1.80615719
1.80617551 1.80618281 1.80620810 1.80623003
1.80625191 1.80628439 1.80629882 1.80633416
1.80633872 1.80644142 1.80673341 1.80682882
1.80684619 1.80963102 1.80964751 1.80966087
1.80968173 1.80970857 1.80977356 1.80983051
1.80984792 1.80994340 1.81001970 1.81005195
1.81013470 1.82554477 1.82560352 1.82566357
1.82567987 1.82574252 1.82578250 1.82590200
1.82595398 1.82602416 1.82609049 1.82614951
1.82622896 1.92804627 1.92806496 1.92810376
1.92815274 1.92821072 1.92828287 1.92839213
1.92841395 1.92850884 1.92902965 1.92908597
1.92918919 1.95703425 1.95714298 1.95740668
1.95793190 1.95806347 1.95811087 1.95816089
1.95818018 1.95828495 1.95869570 1.95870308
1.95873297 1.95886796 1.95896516 1.95903560
1.95910924 1.95918699 1.95924859 3.14754158
3.33959559 3.35861287 3.35864939 3.35866659
3.35915532 3.35917363 3.36823977 3.37306160
3.37312941 3.37323376 3.37411426 3.37432366
3.37437066 3.37458834 3.37578592 3.37585545
3.37588275 3.37590203 3.37593190 3.37597075
3.37601316 3.37606462 3.37625659 3.37628050
3.37630925 3.37631855 3.38063698 3.38248266
3.38255450 3.38258376 3.38705921 3.38707015
3.38719020 3.38725315 3.39106217 3.39111138
3.39124671 3.39136831 3.39199302 3.39216406
3.39222451 3.39224805 3.39235169 3.39242167
3.39245151 3.39247530 3.39259091 3.39268604
3.39272899 3.39274209 3.39275441 3.39276463
3.39278571 3.39282268 3.39361587 3.39409414
3.39415215 3.39419509 3.39439704 3.39450189
3.39469670 3.39475835 3.39485930 3.39491318
3.39505663 3.39510446 3.39511504 3.39513125
3.39521532 3.39524178 3.39530454 3.39532243
3.39540889 3.39546949 3.39548087 3.39549313
3.39550704 3.39556459 3.39559497 3.39563324
3.39563652 3.39571841 3.39578817 3.39579055
3.39583211 3.39587549 3.39588582 3.39590151
3.39592503 3.39594354 3.39597319 3.39599669
3.39603047 3.39606041 3.39606575 3.39607100
3.39610108 3.39611380 3.39614719 3.39615147
3.39616238 3.39617632 3.39621881 3.39627823
3.39628814 3.39631285 3.39637626 3.39639170
3.39890053 3.39906507 3.39907922 3.39912752
3.39975556 3.39980973 3.39982761 3.39982910
3.39986624 3.39988455 3.39991466 3.39997494
3.40094053 3.40138286 3.40149198 3.40154591
3.40464616 3.40658512 3.40662502 3.40671447
3.40675313 3.40680432 3.40685673 3.40688892
3.40746801 3.40754755 3.40755355 3.40757407
3.40763087 3.40765541 3.40771141 3.40784024
3.40798425 3.40811437 3.40813962 3.40816699
3.40821848 3.40824028 3.40827196 3.40831292
3.40835196 3.40839839 3.40845457 3.40849859
3.40852582 3.40854335 3.40865187 3.40937328
3.40945332 3.40953729 3.40959049 3.40969145
3.40971592 3.40978638 3.40986311 3.41005670
3.41020012 3.41023769 3.41026168 3.41034454
3.41038780 3.41042019 3.41048496 3.41051135
3.41057925 3.41068100 3.41070653 3.41072659
3.41081401 3.41081810 3.41087280 3.41093074
3.41094506 3.41095066 3.41096079 3.41099658
3.41102930 3.41106753 3.41107214 3.41107951
3.41109691 3.41113721 3.41118708 3.41121912
3.41122742 3.41126185 3.41127105 3.41127373
3.41129511 3.41129990 3.41131221 3.41132394
3.41133355 3.41134613 3.41136085 3.41138493
3.41139624 3.41141429 3.41142801 3.41143219
3.41146348 3.41146715 3.41172232 3.41174610
3.41176648 3.41178199 3.41181692 3.41184275
3.41191258 3.41195230 3.41201691 3.41205718
3.41211558 3.41212310 3.41213114 3.41215328
3.41216378 3.41218336 3.41218799 3.41220512
3.41253858 3.41255232 3.41256501 3.41258332
3.41266276 3.41266926 3.41268135 3.41270210
3.41270592 3.41273064 3.41276995 3.41277627
3.41280119 3.41281372 3.41283801 3.41284364
3.41285820 3.41286398 3.41295918 3.41313318
3.41320946 3.41328257 3.41362373 3.41362972
3.41388148 3.41390907 3.41391675 3.41392031
3.41400068 3.41404996 3.41410356 3.41422548
3.41439288 3.41441581 3.41449775 3.41451297
3.41455998 3.41486574 3.41490531 3.41499872
3.41503798 3.41512135 3.41513859 3.41515444
3.41516775 3.41517461 3.41521466 3.41521993
3.41527418 3.41528660 3.41529403 3.41531329
3.41531965 3.41553743 3.41554848 3.41559509
3.41559844 3.41566936 3.41573749 3.41576333
3.41596203 3.41610823 3.41618212 3.41620113
3.41625310 3.41630123 3.41635029 3.41636840
3.41638611 3.41647140 3.41648232 3.41650944
3.41655824 3.41658457 3.41659442 3.41660975
3.41662716 3.41666337 3.41668488 3.41670015
3.41673902 3.41675514 3.41679005 3.41681044
3.41682758 3.41688320 3.41694539 3.41696055
3.41698803 3.41701235 3.41714424 3.41718239
3.41723681 3.41730243 3.41732325 3.41737679
3.41742019 3.41747792 3.41751815 3.41769049
3.41770170 3.41774789 3.41823963 3.41828364
3.41829241 3.41834691 3.41840948 3.41845000
3.41847111 3.41847832 3.41851863 3.41852294
3.41855337 3.41855352 3.41857625 3.41860275
3.41864257 3.41865191 3.41866826 3.41873622
3.41875406 3.41877322 3.41879684 3.41880651
3.41882188 3.41882695 3.41887644 3.41893140
3.41895358 3.41897246 3.41899358 3.41906284
3.41906577 3.41914882 3.41915428 3.41918677
3.41921955 3.41924071 3.41927101 3.41927895
3.41931649 3.41932465 3.41937606 3.41938695
3.41939381 3.41941878 3.41946757 3.41948954
3.41951336 3.41951853 3.41954685 3.41957935
3.41958701 3.41959452 3.41961007 3.41963365
3.41972324 3.41975231 3.41979031 3.41984026
3.41986999 3.41991745 3.41993757 3.41996753
3.42001518 3.42002903 3.42007136 3.42009102
3.42011586 3.42014448 3.42016163 3.42018214
3.42020235 3.42020874 3.42026594 3.42029479
3.42031736 3.42033021 3.42034983 3.42038381
3.42041712 3.42044021 3.42044860 3.42045437
3.42046916 3.42050226 3.42050846 3.42051585
3.42054062 3.42054794 3.42057458 3.42060085
3.42062370 3.42066210 3.42068503 3.42072078
3.42074798 3.42075812 3.42101908 3.42107866
3.42109126 3.42112146 3.42115187 3.42118548
3.42119438 3.42121381 3.42139477 3.42144759
3.42146323 3.42149917 3.42155243 3.42156054
3.42158450 3.42159996 3.42166503 3.42168798
3.42172003 3.42174460 3.42186364 3.42189640
3.42190809 3.42194914 3.42200237 3.42206232
3.42207236 3.42210351 3.42214410 3.42216823
3.42236153 3.42237392 3.42238328 3.42240362
3.42242114 3.42242907 3.42243947 3.42246534
3.42247202 3.42247593 3.42248384 3.42249386
3.42250022 3.42251157 3.42251704 3.42252526
3.42254695 3.42255253 3.42256204 3.42257317
3.42258224 3.42258792 3.42260491 3.42261205
3.42262675 3.42263296 3.42264315 3.42266422
3.42268886 3.42270689 3.42271411 3.42272854
3.42273637 3.42274620 3.42274870 3.42277586
3.42300092 3.42301496 3.42304545 3.42305400
3.42313939 3.42316515 3.42317082 3.42318573
3.42319605 3.42320664 3.42321647 3.42324413
3.42372635 3.42373792 3.42382472 3.42382844
3.42382917 3.42384132 3.47420516
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21451788 0.21608146 0.21617368 0.21622942
0.21633210 0.21644589 0.21989946 0.22027120
0.22035680 0.22036982 0.22043381 0.22048590
0.23323296 0.23506553 0.23508056 0.23510879
0.23560986 0.23563190 0.23662522 0.23775893
0.23780296 0.23781790 0.23804777 0.23807471
0.23826636 0.23828447 0.23830074 0.23841359
0.23842415 0.23844224 0.24437443 0.24844140
0.24846761 0.24851925 0.24952854 0.24956066
0.24959717 0.24971214 0.24981146 0.24987784
0.25018371 0.25019594 0.25020858 0.25021476
0.25027362 0.25029861 0.25030065 0.25031171
0.25032038 0.25032316 0.25032932 0.25034153
0.25035253 0.25035813 0.25037183 0.25038718
0.25042253 0.25042802 0.25269477 0.25284321
0.25284703 0.25287759 0.25290056 0.25294126
0.25998774 0.26262344 0.26280998 0.26283648
0.26492492 0.26507234 0.26536889 0.26543948
0.26546511 0.26589556 0.26592380 0.26596604
0.26597299 0.26598674 0.26611968 0.26613470
0.26615504 0.26615943 0.26630691 0.26634880
0.26642057 0.26643246 0.26644092 0.26645866
0.26646325 0.26702023 0.26703667 0.26705778
0.26724819 0.26767042 0.26767978 0.26769913
0.26774854 0.26784313 0.26785293 0.26787170
0.26788073 0.26789460 0.26791340 0.26792030
0.26793989 0.26794336 0.26798630 0.26800628
0.26805875 0.26806973 0.26809024 0.26809754
0.26809914 0.26811105 0.26812911 0.26813863
0.26814361 0.26820362 0.26821839 0.26822158
0.26824013 0.26824526 0.26825309 0.26827110
0.26833257 0.26839230 0.27345641 0.27520809
0.27527571 0.27535849 0.27656426 0.27659686
0.27661545 0.27667579 0.27683962 0.27688443
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3.42263409 3.42264911 3.42265443 3.42266140
3.42269171 3.42271818 3.42272860 3.42273685
3.42275580 3.42276025 3.42276535 3.42277182
3.42280030 3.42301796 3.42303870 3.42306842
3.42307945 3.42316052 3.42318873 3.42320031
3.42321146 3.42321830 3.42322978 3.42323773
3.42326588 3.42375170 3.42375687 3.42384681
3.42385253 3.42385468 3.42386752 3.47437965
HOMO - LUMO gap [eV] : -0.097306
HOMO - LUMO gap [eV] : 0.595002
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.058827878840248
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00001737 -2018.0566916194 -2.02E+03
2 OT DIIS 0.15E+00 2.5 0.00001329 -2018.0572315187 -5.40E-04
3 OT DIIS 0.15E+00 2.5 0.00000773 -2018.0579883053 -7.57E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77500202793863
Hartree energy: 2749.50756516056526
Exchange-correlation energy: -617.10556473029271
Total energy: -2018.05798830530921
outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -2018.0579883053
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.2869896510
Ideal and single determinant S**2 : 0.750000 0.792993
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.486415 2.481601 0.031983 0.004814
2 Si 2 2.001490 2.000693 -0.002184 0.000797
3 Si 2 2.002314 1.999719 -0.002034 0.002595
4 Si 2 2.001710 2.000796 -0.002506 0.000914
5 Si 2 2.003337 2.000332 -0.003668 0.003005
6 Si 2 2.003342 1.999864 -0.003206 0.003479
7 Si 2 2.003368 2.000038 -0.003406 0.003331
8 Si 2 2.000648 1.999497 -0.000146 0.001151
9 Si 2 2.002124 1.998869 -0.000993 0.003255
10 Si 2 2.000239 1.999471 0.000290 0.000767
11 Si 2 2.000813 1.999153 0.000035 0.001660
12 Si 2 2.000204 2.000101 -0.000305 0.000103
13 Si 2 2.001527 1.998788 -0.000315 0.002739
14 Si 2 2.001900 1.998507 -0.000407 0.003393
15 Si 2 2.001501 1.998950 -0.000451 0.002551
16 Si 2 2.000606 1.999046 0.000348 0.001560
17 Si 2 2.001696 1.998776 -0.000472 0.002919
18 Si 2 2.000712 1.999249 0.000040 0.001463
19 Si 2 2.001075 1.998751 0.000174 0.002324
20 Si 2 2.000444 1.999930 -0.000374 0.000514
21 Si 2 2.001313 1.998782 -0.000095 0.002531
22 Si 2 2.001866 1.998341 -0.000206 0.003525
23 Si 2 2.002094 1.998493 -0.000587 0.003600
24 Si 2 2.001107 1.999131 -0.000238 0.001976
25 Si 2 2.001282 1.999787 -0.001070 0.001495
26 Si 2 1.993138 1.984845 0.022018 0.008293
27 Si 2 2.000585 1.997524 0.001891 0.003061
28 Si 2 1.999763 1.998800 0.001436 0.000963
29 Si 2 2.003035 2.000231 -0.003266 0.002804
30 Si 2 2.003453 1.999631 -0.003084 0.003822
31 Si 2 2.001771 1.999643 -0.001414 0.002128
32 Si 2 1.999669 1.998583 0.001748 0.001086
33 Si 2 2.001408 1.999315 -0.000723 0.002092
34 Si 2 2.000075 2.000177 -0.000253 -0.000102
35 Si 2 2.000558 1.999300 0.000142 0.001259
36 Si 2 2.000107 1.999807 0.000087 0.000300
37 Si 2 2.001202 1.999202 -0.000405 0.002000
38 Si 2 2.001278 1.998732 -0.000010 0.002547
39 Si 2 2.001185 1.999235 -0.000420 0.001950
40 Si 2 2.000316 1.999289 0.000395 0.001028
41 Si 2 2.000726 1.998445 0.000829 0.002281
42 Si 2 2.000058 1.999905 0.000037 0.000153
43 Si 2 2.000494 1.999342 0.000164 0.001153
44 Si 2 2.000018 1.999984 -0.000002 0.000034
45 Si 2 2.001206 1.998854 -0.000061 0.002352
46 Si 2 2.001721 1.998590 -0.000311 0.003131
47 Si 2 2.001640 1.998893 -0.000533 0.002748
48 Si 2 2.000656 1.998968 0.000377 0.001688
49 Si 2 2.001620 1.998710 -0.000331 0.002910
50 Si 2 2.000251 1.999483 0.000266 0.000768
51 Si 2 2.000694 1.998997 0.000310 0.001697
52 Si 2 2.000300 1.999759 -0.000058 0.000541
53 Si 2 2.001449 1.998459 0.000091 0.002990
54 Si 2 2.001802 1.998404 -0.000206 0.003398
55 Si 2 2.002269 1.998364 -0.000633 0.003906
56 Si 2 2.001009 1.998912 0.000080 0.002097
57 Si 2 2.000254 1.998889 0.000857 0.001365
58 Si 2 1.999969 2.000211 -0.000180 -0.000242
59 Si 2 2.000583 1.999220 0.000198 0.001363
60 Si 2 2.000348 1.999893 -0.000241 0.000454
61 Si 2 2.000780 1.999409 -0.000189 0.001371
62 Si 2 2.001547 1.999382 -0.000929 0.002164
63 Si 2 2.001217 1.999263 -0.000480 0.001955
64 Si 2 2.000418 1.999586 -0.000004 0.000832
65 Si 2 2.000663 1.999231 0.000106 0.001432
66 Si 2 2.000083 2.000251 -0.000334 -0.000168
67 Si 2 2.000634 1.999203 0.000164 0.001431
68 Si 2 2.000340 1.999728 -0.000068 0.000611
69 Si 2 2.001144 1.999102 -0.000247 0.002042
70 Si 2 2.001172 1.998901 -0.000073 0.002271
71 Si 2 2.001315 1.999017 -0.000332 0.002298
72 Si 2 2.000577 1.999294 0.000129 0.001283
73 Si 2 2.001075 1.998951 -0.000026 0.002123
74 Si 2 2.000255 1.999723 0.000022 0.000532
75 Si 2 2.000602 1.999260 0.000138 0.001342
76 Si 2 1.999937 1.999757 0.000306 0.000180
77 Si 2 2.001452 1.998528 0.000020 0.002924
78 Si 2 2.001841 1.998537 -0.000379 0.003304
79 Si 2 2.001575 1.998780 -0.000354 0.002795
80 Si 2 2.000603 1.999032 0.000364 0.001571
81 Si 2 2.001643 1.998596 -0.000239 0.003046
82 Si 2 2.000576 1.999740 -0.000316 0.000835
83 Si 2 2.000819 1.998918 0.000263 0.001901
84 Si 2 2.000345 1.999789 -0.000135 0.000556
85 Si 2 2.001185 1.998668 0.000146 0.002517
86 Si 2 2.001901 1.998329 -0.000230 0.003572
87 Si 2 2.002034 1.998348 -0.000382 0.003686
88 Si 2 2.001101 1.998952 -0.000053 0.002149
89 Si 2 2.000655 1.999512 -0.000167 0.001143
90 Si 2 1.999959 2.000266 -0.000225 -0.000306
91 Si 2 2.000717 1.998887 0.000396 0.001830
92 Si 2 2.000444 1.999901 -0.000345 0.000543
93 Si 2 2.000816 1.999275 -0.000091 0.001541
94 Si 2 2.001079 1.998889 0.000032 0.002190
95 Si 2 2.001122 1.999141 -0.000263 0.001982
96 Si 2 2.000602 1.999578 -0.000181 0.001024
97 Si 2 2.001648 1.999131 -0.000779 0.002517
98 Si 2 1.999532 1.998725 0.001744 0.000807
99 Si 2 1.999954 1.998093 0.001953 0.001861
100 Si 2 1.989573 1.987230 0.023197 0.002343
101 Si 2 2.003927 1.999540 -0.003467 0.004388
102 Si 2 2.002222 1.999251 -0.001473 0.002971
103 Si 2 2.003583 2.000135 -0.003719 0.003448
104 Si 2 1.999993 1.998188 0.001819 0.001805
105 Si 2 2.001307 1.997963 0.000730 0.003344
106 Si 2 2.000224 1.999682 0.000093 0.000542
107 Si 2 2.000724 1.999351 -0.000076 0.001373
108 Si 2 2.000416 1.999821 -0.000237 0.000595
109 Si 2 2.001706 1.998545 -0.000250 0.003161
110 Si 2 2.001965 1.998624 -0.000588 0.003341
111 Si 2 2.002142 1.999166 -0.001307 0.002976
112 Si 2 2.000895 1.998999 0.000106 0.001895
113 Si 2 2.001776 1.998749 -0.000524 0.003027
114 Si 2 2.000572 1.999532 -0.000104 0.001040
115 Si 2 2.000894 1.998889 0.000217 0.002005
116 Si 2 2.000572 1.999596 -0.000168 0.000976
117 Si 2 2.001582 1.998504 -0.000086 0.003078
118 Si 2 2.002033 1.998420 -0.000453 0.003613
119 Si 2 2.002045 1.998321 -0.000366 0.003724
120 Si 2 2.001646 1.998801 -0.000447 0.002845
121 Si 2 2.000230 1.999087 0.000683 0.001143
122 Si 2 2.001334 2.000868 -0.002203 0.000466
123 Si 2 2.001092 1.999052 -0.000144 0.002040
124 Si 2 2.002325 2.000366 -0.002691 0.001959
125 Si 2 2.002977 2.000356 -0.003332 0.002621
126 Si 2 2.001358 1.998889 -0.000246 0.002469
127 Si 2 2.001626 1.998678 -0.000304 0.002948
128 Si 2 2.002463 2.000192 -0.002655 0.002270
129 Si 2 2.001424 1.999772 -0.001196 0.001652
130 Si 2 2.000706 1.999295 -0.000001 0.001410
131 Si 2 2.000441 1.999373 0.000186 0.001069
132 Si 2 2.000747 1.999571 -0.000318 0.001175
133 Si 2 2.001258 1.999394 -0.000652 0.001865
134 Si 2 2.001362 1.998915 -0.000277 0.002447
135 Si 2 2.000929 1.999029 0.000041 0.001900
136 Si 2 2.000146 1.999821 0.000034 0.000325
137 Si 2 2.000944 1.998602 0.000453 0.002342
138 Si 2 2.000942 1.998779 0.000280 0.002163
139 Si 2 2.000640 1.999346 0.000015 0.001294
140 Si 2 2.000674 1.999562 -0.000236 0.001112
141 Si 2 2.001336 1.999193 -0.000529 0.002144
142 Si 2 2.001730 1.998299 -0.000029 0.003430
143 Si 2 2.001464 1.998654 -0.000118 0.002809
144 Si 2 2.000586 1.999372 0.000042 0.001214
145 Si 2 2.001603 1.999074 -0.000677 0.002530
146 Si 2 2.001079 1.998289 0.000632 0.002790
147 Si 2 2.001049 1.998781 0.000170 0.002268
148 Si 2 2.001018 1.999251 -0.000270 0.001767
149 Si 2 2.001376 1.999123 -0.000500 0.002253
150 Si 2 2.001900 1.998065 0.000036 0.003835
151 Si 2 2.001980 1.998498 -0.000478 0.003482
152 Si 2 2.000744 1.999500 -0.000244 0.001243
153 Si 2 2.000365 1.999061 0.000575 0.001304
154 Si 2 2.000510 1.999280 0.000210 0.001231
155 Si 2 2.000603 1.999407 -0.000011 0.001196
156 Si 2 2.000827 1.999585 -0.000413 0.001242
157 Si 2 2.001325 2.000159 -0.001483 0.001166
158 Si 2 2.000976 1.999132 -0.000108 0.001843
159 Si 2 2.000892 1.999294 -0.000186 0.001598
160 Si 2 2.000161 2.000180 -0.000341 -0.000019
161 Si 2 2.000554 1.998873 0.000573 0.001680
162 Si 2 2.000388 1.999607 0.000004 0.000781
163 Si 2 2.000307 1.999631 0.000061 0.000676
164 Si 2 2.000627 1.999316 0.000058 0.001311
165 Si 2 2.000919 1.999760 -0.000680 0.001159
166 Si 2 2.001320 1.998815 -0.000135 0.002505
167 Si 2 2.001417 1.998493 0.000091 0.002924
168 Si 2 2.000197 1.999680 0.000123 0.000517
169 Si 2 2.000884 1.999262 -0.000146 0.001623
170 Si 2 2.000629 1.999150 0.000221 0.001478
171 Si 2 2.000314 1.999715 -0.000029 0.000599
172 Si 2 2.000594 1.999318 0.000089 0.001276
173 Si 2 2.001299 1.999299 -0.000599 0.002000
174 Si 2 2.001816 1.998319 -0.000135 0.003497
175 Si 2 2.001704 1.998442 -0.000146 0.003263
176 Si 2 2.000494 1.999402 0.000104 0.001092
177 Si 2 2.001464 1.999030 -0.000494 0.002434
178 Si 2 2.000716 1.999013 0.000270 0.001703
179 Si 2 2.000459 1.999422 0.000119 0.001037
180 Si 2 2.000873 1.999108 0.000019 0.001765
181 Si 2 2.001380 1.999134 -0.000514 0.002246
182 Si 2 2.001737 1.998312 -0.000049 0.003425
183 Si 2 2.002179 1.998331 -0.000510 0.003848
184 Si 2 2.000620 1.999404 -0.000024 0.001215
185 Si 2 2.000612 1.999826 -0.000438 0.000787
186 Si 2 2.000112 1.999437 0.000451 0.000674
187 Si 2 2.000274 1.999597 0.000130 0.000677
188 Si 2 2.000689 1.999352 -0.000041 0.001336
189 Si 2 2.000829 1.999763 -0.000592 0.001066
190 Si 2 2.001036 1.998988 -0.000024 0.002048
191 Si 2 2.001113 1.999090 -0.000203 0.002023
192 Si 2 1.999981 1.999961 0.000057 0.000020
193 Si 2 2.000656 1.999738 -0.000395 0.000918
194 Si 2 2.000596 1.999482 -0.000079 0.001114
195 Si 2 2.000378 1.999511 0.000111 0.000867
196 Si 2 2.000555 1.999138 0.000308 0.001417
197 Si 2 2.001024 1.999451 -0.000475 0.001572
198 Si 2 2.001744 1.998563 -0.000307 0.003181
199 Si 2 2.001134 1.998706 0.000161 0.002428
200 Si 2 2.000192 1.999692 0.000116 0.000500
201 Si 2 2.000957 1.999414 -0.000372 0.001543
202 Si 2 2.000742 1.999126 0.000132 0.001616
203 Si 2 2.000435 1.999634 -0.000069 0.000801
204 Si 2 2.000565 1.999307 0.000128 0.001258
205 Si 2 2.001231 1.999162 -0.000392 0.002069
206 Si 2 2.001916 1.998329 -0.000245 0.003587
207 Si 2 2.001697 1.998352 -0.000049 0.003344
208 Si 2 2.000443 1.999414 0.000143 0.001029
209 Si 2 2.001516 1.999122 -0.000638 0.002394
210 Si 2 2.000959 1.999088 -0.000046 0.001871
211 Si 2 2.000594 1.999469 -0.000064 0.001125
212 Si 2 2.000900 1.999175 -0.000076 0.001725
213 Si 2 2.001283 1.999067 -0.000350 0.002216
214 Si 2 2.001880 1.998249 -0.000129 0.003631
215 Si 2 2.001923 1.998404 -0.000327 0.003519
216 Si 2 2.000681 1.999511 -0.000192 0.001170
217 Si 2 2.000564 1.999936 -0.000500 0.000628
218 Si 2 2.000373 1.999726 -0.000099 0.000647
219 Si 2 2.000359 1.999547 0.000093 0.000812
220 Si 2 2.000850 1.999328 -0.000178 0.001522
221 Si 2 2.000626 1.999735 -0.000360 0.000891
222 Si 2 2.001336 1.998807 -0.000143 0.002528
223 Si 2 2.000989 1.999105 -0.000093 0.001884
224 Si 2 2.000086 2.000054 -0.000140 0.000032
225 Si 2 2.000394 1.999162 0.000444 0.001232
226 Si 2 2.000617 1.999427 -0.000044 0.001191
227 Si 2 2.000404 1.999651 -0.000055 0.000753
228 Si 2 2.000965 1.999268 -0.000233 0.001697
229 Si 2 2.001676 1.999672 -0.001348 0.002003
230 Si 2 2.001659 1.998858 -0.000517 0.002802
231 Si 2 2.001220 1.998779 0.000001 0.002440
232 Si 2 2.000463 1.999696 -0.000159 0.000767
233 Si 2 2.001267 1.999365 -0.000632 0.001902
234 Si 2 2.000751 1.998848 0.000401 0.001903
235 Si 2 2.000520 1.999500 -0.000020 0.001019
236 Si 2 2.000793 1.999137 0.000070 0.001655
237 Si 2 2.001524 1.998891 -0.000415 0.002633
238 Si 2 2.002010 1.998318 -0.000328 0.003691
239 Si 2 2.001575 1.998530 -0.000105 0.003045
240 Si 2 2.000957 1.999081 -0.000038 0.001876
241 Si 2 2.001603 1.999176 -0.000778 0.002427
242 Si 2 2.001015 1.998766 0.000219 0.002249
243 Si 2 2.000728 1.999287 -0.000014 0.001441
244 Si 2 2.001406 1.998927 -0.000333 0.002479
245 Si 2 2.001578 1.998782 -0.000360 0.002796
246 Si 2 2.001896 1.998312 -0.000208 0.003585
247 Si 2 2.002166 1.998260 -0.000425 0.003906
248 Si 2 2.001207 1.999227 -0.000435 0.001980
249 Si 2 2.000660 1.999736 -0.000396 0.000924
250 Si 2 2.000457 1.999460 0.000083 0.000997
251 Si 2 2.000282 1.999621 0.000098 0.000661
252 Si 2 2.001254 1.999271 -0.000525 0.001984
253 Si 2 2.001126 1.999174 -0.000300 0.001953
254 Si 2 2.001289 1.999023 -0.000313 0.002266
255 Si 2 2.001090 1.999038 -0.000128 0.002053
256 Si 2 2.000293 1.999930 -0.000223 0.000363
257 Si 2 2.000914 1.999489 -0.000403 0.001425
258 Si 2 2.000899 1.999081 0.000020 0.001817
259 Si 2 2.000821 1.999200 -0.000021 0.001621
260 Si 2 2.000745 1.999207 0.000048 0.001538
261 Si 2 2.000985 1.999418 -0.000404 0.001567
262 Si 2 2.001092 1.999217 -0.000309 0.001874
263 Si 2 2.000814 1.999259 -0.000073 0.001554
264 Si 2 2.000674 1.999679 -0.000352 0.000995
265 Si 2 2.001363 1.999036 -0.000398 0.002327
266 Si 2 2.001301 1.998395 0.000304 0.002906
267 Si 2 2.000798 1.998809 0.000393 0.001990
268 Si 2 2.000825 1.999175 0.000001 0.001650
269 Si 2 2.001638 1.998895 -0.000533 0.002743
270 Si 2 2.001555 1.998547 -0.000101 0.003008
271 Si 2 2.001291 1.998891 -0.000181 0.002400
272 Si 2 2.000703 1.999337 -0.000040 0.001367
273 Si 2 2.002000 1.998432 -0.000432 0.003569
274 Si 2 2.001343 1.998606 0.000051 0.002737
275 Si 2 2.000924 1.999085 -0.000008 0.001839
276 Si 2 2.001038 1.999002 -0.000041 0.002036
277 Si 2 2.001689 1.998772 -0.000461 0.002917
278 Si 2 2.001321 1.998602 0.000077 0.002719
279 Si 2 2.001662 1.998767 -0.000428 0.002895
280 Si 2 2.000996 1.999329 -0.000324 0.001667
281 Si 2 2.000910 1.999567 -0.000476 0.001343
282 Si 2 2.000489 1.999290 0.000221 0.001199
283 Si 2 2.000970 1.999283 -0.000253 0.001687
284 Si 2 2.000694 1.999113 0.000193 0.001582
285 Si 2 2.000885 1.999400 -0.000285 0.001485
286 Si 2 2.000682 1.999488 -0.000170 0.001194
287 Si 2 2.000656 1.999578 -0.000233 0.001078
288 Si 2 2.000370 2.000027 -0.000397 0.000343
289 Si 2 2.000942 1.999409 -0.000351 0.001534
290 Si 2 2.000613 1.999248 0.000139 0.001365
291 Si 2 2.000533 1.999214 0.000254 0.001319
292 Si 2 2.000662 1.998935 0.000404 0.001727
293 Si 2 2.001468 1.999106 -0.000574 0.002363
294 Si 2 2.001128 1.999098 -0.000226 0.002030
295 Si 2 2.000883 1.999123 -0.000005 0.001760
296 Si 2 2.000436 1.999446 0.000118 0.000990
297 Si 2 2.001260 1.998971 -0.000231 0.002289
298 Si 2 2.000789 1.998960 0.000251 0.001829
299 Si 2 2.000436 1.999495 0.000069 0.000940
300 Si 2 2.000698 1.999028 0.000274 0.001669
301 Si 2 2.001709 1.998924 -0.000633 0.002785
302 Si 2 2.001347 1.998858 -0.000205 0.002489
303 Si 2 2.001445 1.998840 -0.000284 0.002605
304 Si 2 2.000608 1.999199 0.000193 0.001409
305 Si 2 2.001833 1.998443 -0.000276 0.003389
306 Si 2 2.000968 1.999050 -0.000018 0.001919
307 Si 2 2.000682 1.999454 -0.000136 0.001228
308 Si 2 2.000850 1.999014 0.000136 0.001836
309 Si 2 2.001793 1.998717 -0.000511 0.003076
310 Si 2 2.001251 1.998825 -0.000076 0.002426
311 Si 2 2.001633 1.998869 -0.000502 0.002764
312 Si 2 2.000794 1.999219 -0.000013 0.001575
313 Si 2 2.000857 1.999363 -0.000220 0.001494
314 Si 2 2.000374 1.999681 -0.000055 0.000692
315 Si 2 2.000715 1.999467 -0.000182 0.001248
316 Si 2 2.000647 1.999047 0.000306 0.001601
317 Si 2 2.001170 1.999265 -0.000435 0.001905
318 Si 2 2.000707 1.999358 -0.000065 0.001349
319 Si 2 2.000589 1.999686 -0.000275 0.000903
320 Si 2 2.000174 1.999798 0.000028 0.000375
321 Si 2 2.001421 1.998993 -0.000414 0.002428
322 Si 2 2.000707 1.999222 0.000071 0.001486
323 Si 2 2.000651 1.999492 -0.000143 0.001158
324 Si 2 2.000706 1.999055 0.000239 0.001651
325 Si 2 2.001274 1.999041 -0.000316 0.002233
326 Si 2 2.001376 1.999072 -0.000448 0.002304
327 Si 2 2.001030 1.998905 0.000065 0.002126
328 Si 2 2.000410 1.999582 0.000008 0.000828
329 Si 2 2.001533 1.998819 -0.000352 0.002714
330 Si 2 2.000922 1.998964 0.000114 0.001959
331 Si 2 2.000671 1.999487 -0.000158 0.001184
332 Si 2 2.000785 1.999060 0.000155 0.001725
333 Si 2 2.001711 1.998689 -0.000400 0.003022
334 Si 2 2.001532 1.998869 -0.000401 0.002663
335 Si 2 2.001413 1.998757 -0.000170 0.002656
336 Si 2 2.000610 1.999342 0.000048 0.001269
337 Si 2 2.001873 1.998588 -0.000460 0.003285
338 Si 2 2.000946 1.999109 -0.000055 0.001836
339 Si 2 2.000752 1.999368 -0.000120 0.001383
340 Si 2 2.000845 1.998928 0.000227 0.001917
341 Si 2 2.001618 1.998632 -0.000250 0.002986
342 Si 2 2.001289 1.998927 -0.000216 0.002362
343 Si 2 2.001591 1.998811 -0.000403 0.002780
344 Si 2 2.000753 1.999204 0.000043 0.001549
345 Si 2 2.001007 1.999400 -0.000407 0.001606
346 Si 2 2.000461 1.999520 0.000019 0.000942
347 Si 2 2.000669 1.999478 -0.000148 0.001191
348 Si 2 2.000627 1.999102 0.000270 0.001525
349 Si 2 2.000982 1.999180 -0.000162 0.001802
350 Si 2 2.000926 1.999328 -0.000254 0.001598
351 Si 2 2.000433 1.999683 -0.000116 0.000749
352 Si 2 2.000110 1.999580 0.000311 0.000530
353 Si 2 2.001268 1.999289 -0.000557 0.001979
354 Si 2 2.000687 1.999012 0.000301 0.001674
355 Si 2 2.000761 1.999440 -0.000201 0.001321
356 Si 2 2.000845 1.998939 0.000216 0.001906
357 Si 2 2.001089 1.999117 -0.000206 0.001972
358 Si 2 2.001441 1.999136 -0.000577 0.002305
359 Si 2 2.001013 1.999064 -0.000077 0.001949
360 Si 2 2.000968 1.999460 -0.000428 0.001508
361 Si 2 2.001720 1.998836 -0.000556 0.002885
362 Si 2 2.001003 1.998630 0.000367 0.002373
363 Si 2 2.000703 1.999372 -0.000075 0.001331
364 Si 2 2.001283 1.998778 -0.000062 0.002505
365 Si 2 2.001809 1.998551 -0.000359 0.003258
366 Si 2 2.001674 1.998771 -0.000445 0.002904
367 Si 2 2.001591 1.998626 -0.000217 0.002964
368 Si 2 2.001009 1.999251 -0.000260 0.001758
369 Si 2 2.002002 1.998671 -0.000673 0.003332
370 Si 2 2.001021 1.998863 0.000116 0.002158
371 Si 2 2.000807 1.999312 -0.000119 0.001495
372 Si 2 2.001401 1.998521 0.000077 0.002880
373 Si 2 2.001889 1.998388 -0.000277 0.003501
374 Si 2 2.001495 1.998769 -0.000264 0.002726
375 Si 2 2.001809 1.998577 -0.000385 0.003232
376 Si 2 2.001028 1.999063 -0.000090 0.001965
377 Si 2 2.000994 1.999520 -0.000514 0.001474
378 Si 2 2.000468 1.999510 0.000022 0.000958
379 Si 2 2.000760 1.999607 -0.000367 0.001153
380 Si 2 2.000972 1.998975 0.000052 0.001997
381 Si 2 2.000807 1.999222 -0.000029 0.001585
382 Si 2 2.000859 1.999530 -0.000389 0.001330
383 Si 2 2.000631 1.999477 -0.000108 0.001154
384 Si 2 2.000605 1.999810 -0.000415 0.000796
385 Si 2 2.002057 1.998955 -0.001012 0.003102
386 Si 2 2.000379 1.997930 0.001691 0.002449
387 Si 2 1.990390 1.986456 0.023154 0.003933
388 Si 2 1.999755 1.998361 0.001884 0.001395
389 Si 2 2.002238 1.999211 -0.001449 0.003027
390 Si 2 2.003379 1.999740 -0.003119 0.003640
391 Si 2 2.003175 2.000662 -0.003837 0.002513
392 Si 2 2.000091 1.998180 0.001728 0.001911
393 Si 2 2.001777 1.997613 0.000610 0.004164
394 Si 2 2.000775 1.999158 0.000066 0.001617
395 Si 2 2.000878 1.998967 0.000155 0.001912
396 Si 2 2.000510 1.999625 -0.000135 0.000885
397 Si 2 2.001824 1.998605 -0.000429 0.003218
398 Si 2 2.001455 1.999049 -0.000504 0.002406
399 Si 2 2.001769 1.999730 -0.001499 0.002039
400 Si 2 2.000813 1.999082 0.000105 0.001732
401 Si 2 2.002091 1.998357 -0.000448 0.003734
402 Si 2 2.001071 1.999115 -0.000185 0.001956
403 Si 2 2.000986 1.998761 0.000253 0.002225
404 Si 2 2.000576 1.999320 0.000103 0.001256
405 Si 2 2.001758 1.998515 -0.000273 0.003242
406 Si 2 2.001384 1.998971 -0.000355 0.002413
407 Si 2 2.001584 1.998999 -0.000583 0.002585
408 Si 2 2.001375 1.998900 -0.000275 0.002476
409 Si 2 2.000648 1.998727 0.000624 0.001921
410 Si 2 2.001813 2.000521 -0.002334 0.001292
411 Si 2 2.002716 1.999488 -0.002204 0.003228
412 Si 2 2.000694 1.999437 -0.000131 0.001257
413 Si 2 2.001239 1.998977 -0.000217 0.002262
414 Si 2 2.002749 2.000477 -0.003226 0.002273
415 Si 2 2.000943 1.999624 -0.000567 0.001319
416 Si 2 2.002202 2.000263 -0.002465 0.001939
417 Si 2 2.000791 1.998457 0.000753 0.002334
418 Si 2 2.000494 1.999693 -0.000187 0.000801
419 Si 2 2.000752 1.999239 0.000009 0.001513
420 Si 2 2.000382 1.999407 0.000211 0.000975
421 Si 2 2.001647 1.998833 -0.000480 0.002814
422 Si 2 2.001375 1.999565 -0.000940 0.001810
423 Si 2 2.000945 1.999580 -0.000526 0.001365
424 Si 2 2.000590 1.999330 0.000079 0.001260
425 Si 2 2.001494 1.998688 -0.000182 0.002806
426 Si 2 2.000511 1.999300 0.000189 0.001211
427 Si 2 2.000506 1.999121 0.000374 0.001385
428 Si 2 2.000307 1.999448 0.000245 0.000859
429 Si 2 2.001744 1.998683 -0.000427 0.003060
430 Si 2 2.001157 1.999183 -0.000340 0.001973
431 Si 2 2.001179 1.999388 -0.000567 0.001791
432 Si 2 2.000827 1.998867 0.000306 0.001959
433 Si 2 2.001836 1.998366 -0.000202 0.003471
434 Si 2 2.000737 1.999456 -0.000192 0.001281
435 Si 2 2.000853 1.999157 -0.000010 0.001696
436 Si 2 2.000462 1.999328 0.000210 0.001134
437 Si 2 2.001648 1.998553 -0.000201 0.003095
438 Si 2 2.001169 1.999078 -0.000246 0.002091
439 Si 2 2.001712 1.998925 -0.000637 0.002788
440 Si 2 2.001224 1.998786 -0.000010 0.002439
441 Si 2 2.000902 1.999041 0.000058 0.001861
442 Si 2 2.000287 2.000076 -0.000363 0.000210
443 Si 2 2.001013 1.999137 -0.000150 0.001877
444 Si 2 2.000246 1.999345 0.000409 0.000901
445 Si 2 2.001299 1.999013 -0.000312 0.002287
446 Si 2 2.000604 1.999350 0.000047 0.001254
447 Si 2 2.000612 1.999919 -0.000531 0.000693
448 Si 2 2.000484 1.999380 0.000135 0.001104
449 Si 2 2.001270 1.998889 -0.000159 0.002382
450 Si 2 2.000341 1.999623 0.000036 0.000718
451 Si 2 2.000769 1.999188 0.000043 0.001580
452 Si 2 2.000489 1.999377 0.000134 0.001112
453 Si 2 2.001588 1.998717 -0.000304 0.002871
454 Si 2 2.000771 1.999379 -0.000150 0.001392
455 Si 2 2.000813 1.999559 -0.000372 0.001254
456 Si 2 2.000748 1.999247 0.000005 0.001501
457 Si 2 2.001665 1.998494 -0.000159 0.003171
458 Si 2 2.000532 1.999353 0.000115 0.001178
459 Si 2 2.000729 1.999332 -0.000061 0.001397
460 Si 2 2.000361 1.999466 0.000173 0.000894
461 Si 2 2.001855 1.998424 -0.000279 0.003431
462 Si 2 2.001325 1.999163 -0.000489 0.002162
463 Si 2 2.001243 1.999181 -0.000424 0.002062
464 Si 2 2.000801 1.998960 0.000238 0.001841
465 Si 2 2.001979 1.998334 -0.000313 0.003646
466 Si 2 2.000733 1.999449 -0.000182 0.001284
467 Si 2 2.001068 1.998927 0.000006 0.002141
468 Si 2 2.000448 1.999280 0.000272 0.001168
469 Si 2 2.001710 1.998411 -0.000121 0.003299
470 Si 2 2.001306 1.999030 -0.000336 0.002276
471 Si 2 2.001599 1.998849 -0.000448 0.002750
472 Si 2 2.000966 1.998667 0.000367 0.002299
473 Si 2 2.000995 1.999243 -0.000238 0.001752
474 Si 2 2.000261 2.000090 -0.000350 0.000171
475 Si 2 2.001041 1.999080 -0.000121 0.001961
476 Si 2 2.000407 1.999432 0.000162 0.000975
477 Si 2 2.001099 1.999033 -0.000131 0.002066
478 Si 2 2.000468 1.999587 -0.000055 0.000881
479 Si 2 2.000553 1.999765 -0.000319 0.000788
480 Si 2 2.000647 1.999364 -0.000011 0.001284
481 Si 2 2.001602 1.997824 0.000575 0.003778
482 Si 2 2.000681 1.999529 -0.000210 0.001152
483 Si 2 2.002546 1.999725 -0.002271 0.002821
484 Si 2 2.002256 1.999858 -0.002115 0.002398
485 Si 2 2.001958 1.998367 -0.000324 0.003591
486 Si 2 2.001337 1.999210 -0.000547 0.002127
487 Si 2 2.003636 1.999848 -0.003485 0.003788
488 Si 2 2.002424 1.999928 -0.002352 0.002496
489 Si 2 2.001814 1.998292 -0.000106 0.003522
490 Si 2 2.000592 1.999097 0.000312 0.001495
491 Si 2 2.000963 1.999077 -0.000040 0.001886
492 Si 2 2.000909 1.999201 -0.000110 0.001708
493 Si 2 2.002149 1.998174 -0.000323 0.003975
494 Si 2 2.001613 1.999117 -0.000730 0.002495
495 Si 2 2.001584 1.998883 -0.000467 0.002701
496 Si 2 2.000936 1.998894 0.000169 0.002042
497 Si 2 2.002156 1.998384 -0.000540 0.003772
498 Si 2 2.000801 1.999391 -0.000192 0.001410
499 Si 2 2.001058 1.999003 -0.000060 0.002055
500 Si 2 2.000844 1.999084 0.000072 0.001760
501 Si 2 2.001857 1.998273 -0.000130 0.003583
502 Si 2 2.001477 1.999122 -0.000600 0.002355
503 Si 2 2.001628 1.998774 -0.000402 0.002854
504 Si 2 2.001546 1.998738 -0.000284 0.002808
505 Si 2 2.001110 1.999360 -0.000469 0.001750
506 Si 2 1.999492 1.998626 0.001882 0.000866
507 Si 2 2.000387 1.997832 0.001781 0.002555
508 Si 2 2.000107 1.997941 0.001952 0.002166
509 Si 2 2.001781 1.999296 -0.001077 0.002485
510 Si 2 2.001437 1.999982 -0.001418 0.001455
511 Si 2 2.001382 1.999818 -0.001200 0.001565
512 Si 2 1.991788 1.985879 0.022333 0.005909
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.544 2.538 0.006 -0.081
2 Si 2 4.000 2.002 2.000 0.001 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.001 2.000 0.001 -0.001
5 Si 2 4.000 2.002 2.000 0.003 -0.002
6 Si 2 4.000 2.002 1.999 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.001 1.999 0.001 0.000
9 Si 2 4.000 2.002 1.999 0.003 -0.001
10 Si 2 4.000 2.001 2.000 0.001 -0.000
11 Si 2 4.000 2.001 1.999 0.002 -0.000
12 Si 2 4.000 2.001 2.000 0.001 -0.000
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.002 1.999 0.003 -0.001
15 Si 2 4.000 2.001 1.999 0.002 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.002 1.999 0.003 -0.001
18 Si 2 4.000 2.001 1.999 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.003 -0.000
20 Si 2 4.000 2.001 1.999 0.001 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.000
23 Si 2 4.000 2.002 1.999 0.003 -0.001
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.001 1.999 0.002 -0.001
26 Si 2 4.000 1.974 1.967 0.007 0.059
27 Si 2 4.000 2.001 1.998 0.003 0.001
28 Si 2 4.000 2.000 1.999 0.001 0.001
29 Si 2 4.000 2.002 1.999 0.003 -0.002
30 Si 2 4.000 2.003 1.999 0.004 -0.002
31 Si 2 4.000 2.002 2.000 0.002 -0.001
32 Si 2 4.000 2.000 1.999 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.001 2.000 0.001 -0.001
35 Si 2 4.000 2.001 1.999 0.001 -0.000
36 Si 2 4.000 2.000 2.000 0.001 0.000
37 Si 2 4.000 2.001 1.999 0.002 -0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.000
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.000 1.999 0.001 0.000
41 Si 2 4.000 2.001 1.999 0.002 0.001
42 Si 2 4.000 2.001 2.000 0.001 -0.000
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.000 2.000 0.001 0.000
45 Si 2 4.000 2.001 1.999 0.002 -0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 1.999 0.002 0.001
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 2.000 0.001 -0.001
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.001 -0.000
53 Si 2 4.000 2.001 1.999 0.003 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.000
55 Si 2 4.000 2.002 1.999 0.003 -0.001
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.000 1.999 0.001 0.001
58 Si 2 4.000 2.001 2.000 0.000 -0.001
59 Si 2 4.000 2.001 1.999 0.001 0.000
60 Si 2 4.000 2.000 2.000 0.001 -0.000
61 Si 2 4.000 2.001 1.999 0.001 -0.000
62 Si 2 4.000 2.001 2.000 0.002 -0.001
63 Si 2 4.000 2.001 1.999 0.002 -0.001
64 Si 2 4.000 2.000 1.999 0.001 0.000
65 Si 2 4.000 2.001 1.999 0.001 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.001
67 Si 2 4.000 2.001 1.999 0.001 -0.000
68 Si 2 4.000 2.001 1.999 0.001 0.000
69 Si 2 4.000 2.001 1.999 0.002 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.000 1.999 0.002 0.001
73 Si 2 4.000 2.001 1.999 0.002 -0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.001
75 Si 2 4.000 2.001 1.999 0.002 -0.000
76 Si 2 4.000 2.000 1.999 0.001 0.000
77 Si 2 4.000 2.001 1.999 0.002 -0.000
78 Si 2 4.000 2.002 1.999 0.003 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.001 1.999 0.002 0.001
81 Si 2 4.000 2.001 1.999 0.003 -0.000
82 Si 2 4.000 2.001 2.000 0.001 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.001 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.002 1.999 0.003 -0.000
87 Si 2 4.000 2.002 1.999 0.003 -0.001
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.001 -0.000
90 Si 2 4.000 2.001 2.000 0.000 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.001 2.000 0.001 -0.000
93 Si 2 4.000 2.001 1.999 0.001 0.000
94 Si 2 4.000 2.001 1.999 0.002 -0.000
95 Si 2 4.000 2.001 1.999 0.002 -0.000
96 Si 2 4.000 2.001 1.999 0.001 0.000
97 Si 2 4.000 2.002 1.999 0.002 -0.001
98 Si 2 4.000 2.001 1.999 0.002 0.000
99 Si 2 4.000 2.000 1.998 0.002 0.001
100 Si 2 4.000 1.971 1.968 0.003 0.061
101 Si 2 4.000 2.003 1.999 0.004 -0.002
102 Si 2 4.000 2.002 2.000 0.002 -0.002
103 Si 2 4.000 2.002 1.999 0.003 -0.002
104 Si 2 4.000 2.000 1.998 0.002 0.001
105 Si 2 4.000 2.001 1.999 0.003 0.000
106 Si 2 4.000 2.001 2.000 0.001 -0.001
107 Si 2 4.000 2.001 1.999 0.002 0.000
108 Si 2 4.000 2.001 1.999 0.001 -0.000
109 Si 2 4.000 2.001 1.999 0.003 -0.000
110 Si 2 4.000 2.002 1.999 0.003 -0.001
111 Si 2 4.000 2.002 1.999 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.002 0.000
113 Si 2 4.000 2.002 1.999 0.003 -0.001
114 Si 2 4.000 2.001 2.000 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.003 -0.000
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.002 1.999 0.003 -0.001
120 Si 2 4.000 2.002 1.999 0.003 -0.000
121 Si 2 4.000 2.001 1.999 0.001 0.000
122 Si 2 4.000 2.002 2.000 0.001 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 2.000 0.002 -0.002
125 Si 2 4.000 2.002 1.999 0.003 -0.001
126 Si 2 4.000 2.001 1.999 0.002 -0.000
127 Si 2 4.000 2.001 1.999 0.003 -0.000
128 Si 2 4.000 2.002 1.999 0.002 -0.001
129 Si 2 4.000 2.001 1.999 0.002 -0.001
130 Si 2 4.000 2.001 2.000 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.001 0.000
132 Si 2 4.000 2.001 1.999 0.001 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.001 1.999 0.002 -0.000
136 Si 2 4.000 2.000 1.999 0.001 0.000
137 Si 2 4.000 2.001 1.999 0.002 0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.001
139 Si 2 4.000 2.001 1.999 0.002 -0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.003 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.001
146 Si 2 4.000 2.002 1.999 0.003 -0.001
147 Si 2 4.000 2.001 1.999 0.003 -0.000
148 Si 2 4.000 2.001 1.999 0.002 -0.000
149 Si 2 4.000 2.001 1.999 0.002 -0.000
150 Si 2 4.000 2.002 1.998 0.003 -0.000
151 Si 2 4.000 2.002 1.999 0.003 -0.001
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.001 1.999 0.002 0.000
154 Si 2 4.000 2.001 2.000 0.001 -0.001
155 Si 2 4.000 2.001 1.999 0.001 -0.000
156 Si 2 4.000 2.001 1.999 0.001 0.000
157 Si 2 4.000 2.001 2.000 0.001 -0.001
158 Si 2 4.000 2.001 1.999 0.002 -0.000
159 Si 2 4.000 2.001 1.999 0.002 -0.001
160 Si 2 4.000 2.000 2.000 0.001 0.000
161 Si 2 4.000 2.001 1.999 0.002 0.000
162 Si 2 4.000 2.001 2.000 0.001 -0.001
163 Si 2 4.000 2.001 1.999 0.001 -0.000
164 Si 2 4.000 2.001 1.999 0.001 0.000
165 Si 2 4.000 2.001 2.000 0.001 -0.001
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.001 1.999 0.002 -0.000
168 Si 2 4.000 2.000 1.999 0.001 0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 1.999 0.002 -0.001
171 Si 2 4.000 2.001 1.999 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.002 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.001
174 Si 2 4.000 2.001 1.999 0.003 -0.000
175 Si 2 4.000 2.001 1.999 0.003 -0.000
176 Si 2 4.000 2.001 1.999 0.002 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.001
178 Si 2 4.000 2.001 1.999 0.002 -0.001
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.002 0.000
181 Si 2 4.000 2.001 1.999 0.002 -0.001
182 Si 2 4.000 2.001 1.999 0.003 -0.000
183 Si 2 4.000 2.002 1.999 0.003 -0.001
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.001 2.000 0.001 -0.000
186 Si 2 4.000 2.001 2.000 0.001 -0.001
187 Si 2 4.000 2.001 2.000 0.001 -0.000
188 Si 2 4.000 2.001 1.999 0.001 0.000
189 Si 2 4.000 2.001 2.000 0.001 -0.000
190 Si 2 4.000 2.001 1.999 0.002 0.000
191 Si 2 4.000 2.001 1.999 0.002 -0.000
192 Si 2 4.000 2.000 1.999 0.001 0.000
193 Si 2 4.000 2.001 2.000 0.001 -0.000
194 Si 2 4.000 2.001 2.000 0.002 -0.001
195 Si 2 4.000 2.001 1.999 0.001 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 2.000 0.002 -0.001
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.001 1.999 0.002 -0.000
200 Si 2 4.000 2.000 1.999 0.001 0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.001 1.999 0.002 -0.001
203 Si 2 4.000 2.001 1.999 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.002 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.002 1.999 0.003 -0.000
207 Si 2 4.000 2.001 1.999 0.003 -0.000
208 Si 2 4.000 2.001 1.999 0.002 0.000
209 Si 2 4.000 2.002 1.999 0.002 -0.001
210 Si 2 4.000 2.002 2.000 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.001 1.999 0.002 0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.000
214 Si 2 4.000 2.002 1.999 0.003 -0.000
215 Si 2 4.000 2.002 1.999 0.003 -0.001
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.001 2.000 0.001 -0.000
218 Si 2 4.000 2.001 2.000 0.001 -0.001
219 Si 2 4.000 2.001 2.000 0.001 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.001 2.000 0.001 -0.000
222 Si 2 4.000 2.001 1.999 0.002 -0.000
223 Si 2 4.000 2.001 1.999 0.002 -0.000
224 Si 2 4.000 2.000 2.000 0.001 0.000
225 Si 2 4.000 2.001 1.999 0.001 0.000
226 Si 2 4.000 2.001 1.999 0.002 -0.001
227 Si 2 4.000 2.001 1.999 0.001 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 2.000 0.002 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.001
231 Si 2 4.000 2.001 1.999 0.002 -0.000
232 Si 2 4.000 2.001 1.999 0.001 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.002 1.999 0.002 -0.001
235 Si 2 4.000 2.001 1.999 0.002 -0.000
236 Si 2 4.000 2.001 1.999 0.002 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.002 1.999 0.003 -0.000
239 Si 2 4.000 2.001 1.999 0.003 -0.000
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.002 1.999 0.002 -0.001
242 Si 2 4.000 2.002 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.003 -0.000
245 Si 2 4.000 2.001 1.999 0.003 -0.000
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.002 1.999 0.003 -0.001
248 Si 2 4.000 2.001 1.999 0.002 -0.000
249 Si 2 4.000 2.001 2.000 0.001 -0.000
250 Si 2 4.000 2.001 2.000 0.001 -0.001
251 Si 2 4.000 2.001 2.000 0.001 -0.000
252 Si 2 4.000 2.001 1.999 0.002 -0.000
253 Si 2 4.000 2.001 1.999 0.002 -0.000
254 Si 2 4.000 2.001 1.999 0.002 -0.000
255 Si 2 4.000 2.001 1.999 0.002 -0.000
256 Si 2 4.000 2.000 2.000 0.001 0.000
257 Si 2 4.000 2.001 1.999 0.001 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.001 0.000
261 Si 2 4.000 2.001 1.999 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 2.000 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.000
266 Si 2 4.000 2.002 1.999 0.003 -0.000
267 Si 2 4.000 2.001 1.999 0.002 0.000
268 Si 2 4.000 2.001 1.999 0.002 0.000
269 Si 2 4.000 2.002 1.999 0.003 -0.001
270 Si 2 4.000 2.002 1.999 0.003 -0.000
271 Si 2 4.000 2.001 1.999 0.002 -0.001
272 Si 2 4.000 2.001 1.999 0.002 0.000
273 Si 2 4.000 2.002 1.999 0.003 -0.001
274 Si 2 4.000 2.002 1.999 0.002 -0.001
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.002 1.999 0.003 -0.000
278 Si 2 4.000 2.001 1.999 0.003 -0.000
279 Si 2 4.000 2.002 1.999 0.003 -0.001
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.001 1.999 0.001 -0.000
282 Si 2 4.000 2.001 2.000 0.001 -0.000
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.001 1.999 0.001 0.000
285 Si 2 4.000 2.001 2.000 0.001 -0.000
286 Si 2 4.000 2.001 1.999 0.001 -0.000
287 Si 2 4.000 2.001 2.000 0.001 -0.001
288 Si 2 4.000 2.001 2.000 0.001 -0.000
289 Si 2 4.000 2.001 1.999 0.001 -0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.002 -0.001
294 Si 2 4.000 2.001 1.999 0.002 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 1.999 0.001 0.000
297 Si 2 4.000 2.001 1.999 0.002 -0.000
298 Si 2 4.000 2.001 1.999 0.002 -0.000
299 Si 2 4.000 2.001 1.999 0.001 -0.000
300 Si 2 4.000 2.001 1.999 0.002 0.000
301 Si 2 4.000 2.002 1.999 0.002 -0.001
302 Si 2 4.000 2.001 1.999 0.002 -0.000
303 Si 2 4.000 2.001 1.999 0.002 -0.001
304 Si 2 4.000 2.001 1.999 0.002 0.000
305 Si 2 4.000 2.002 1.999 0.003 -0.001
306 Si 2 4.000 2.001 1.999 0.002 -0.001
307 Si 2 4.000 2.001 1.999 0.002 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.002 1.999 0.003 -0.001
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.002 1.999 0.003 -0.001
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.001 1.999 0.001 -0.000
314 Si 2 4.000 2.001 2.000 0.001 -0.000
315 Si 2 4.000 2.001 1.999 0.001 -0.000
316 Si 2 4.000 2.001 1.999 0.002 0.000
317 Si 2 4.000 2.001 1.999 0.002 -0.000
318 Si 2 4.000 2.001 1.999 0.001 0.000
319 Si 2 4.000 2.001 2.000 0.001 -0.001
320 Si 2 4.000 2.000 2.000 0.001 0.000
321 Si 2 4.000 2.001 1.999 0.002 -0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.001 -0.000
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.001
326 Si 2 4.000 2.001 1.999 0.002 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 1.999 0.001 0.000
329 Si 2 4.000 2.001 1.999 0.002 -0.000
330 Si 2 4.000 2.001 1.999 0.002 -0.000
331 Si 2 4.000 2.001 1.999 0.002 -0.000
332 Si 2 4.000 2.001 1.999 0.002 0.000
333 Si 2 4.000 2.002 1.999 0.003 -0.000
334 Si 2 4.000 2.001 1.999 0.002 -0.000
335 Si 2 4.000 2.001 1.999 0.002 -0.000
336 Si 2 4.000 2.001 1.999 0.002 0.000
337 Si 2 4.000 2.002 1.999 0.003 -0.001
338 Si 2 4.000 2.001 1.999 0.002 -0.001
339 Si 2 4.000 2.001 1.999 0.002 -0.000
340 Si 2 4.000 2.001 1.999 0.002 0.000
341 Si 2 4.000 2.001 1.999 0.003 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.002 1.999 0.003 -0.001
344 Si 2 4.000 2.001 1.999 0.002 0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.001 2.000 0.001 -0.000
347 Si 2 4.000 2.001 1.999 0.001 -0.000
348 Si 2 4.000 2.001 1.999 0.001 0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.001 -0.000
351 Si 2 4.000 2.001 2.000 0.001 -0.000
352 Si 2 4.000 2.000 1.999 0.001 0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.002 0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 1.999 0.002 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.002 1.999 0.002 -0.001
362 Si 2 4.000 2.001 1.999 0.003 -0.000
363 Si 2 4.000 2.001 1.999 0.002 -0.000
364 Si 2 4.000 2.001 1.999 0.003 -0.000
365 Si 2 4.000 2.002 1.999 0.003 -0.000
366 Si 2 4.000 2.002 1.999 0.003 -0.001
367 Si 2 4.000 2.002 1.999 0.003 -0.000
368 Si 2 4.000 2.001 1.999 0.002 -0.000
369 Si 2 4.000 2.002 1.999 0.003 -0.001
370 Si 2 4.000 2.001 1.999 0.002 -0.001
371 Si 2 4.000 2.001 1.999 0.002 -0.000
372 Si 2 4.000 2.002 1.999 0.003 -0.000
373 Si 2 4.000 2.002 1.999 0.003 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.002 1.999 0.003 -0.001
376 Si 2 4.000 2.001 1.999 0.002 -0.000
377 Si 2 4.000 2.001 1.999 0.001 -0.000
378 Si 2 4.000 2.001 2.000 0.001 -0.000
379 Si 2 4.000 2.001 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.001 1.999 0.001 -0.000
382 Si 2 4.000 2.001 2.000 0.001 -0.000
383 Si 2 4.000 2.001 2.000 0.001 -0.000
384 Si 2 4.000 2.001 1.999 0.001 -0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.998 0.003 0.000
387 Si 2 4.000 1.971 1.968 0.004 0.061
388 Si 2 4.000 2.000 1.999 0.002 0.001
389 Si 2 4.000 2.002 1.999 0.003 -0.001
390 Si 2 4.000 2.003 1.999 0.004 -0.002
391 Si 2 4.000 2.002 2.000 0.002 -0.002
392 Si 2 4.000 2.000 1.998 0.002 0.001
393 Si 2 4.000 2.002 1.998 0.003 0.000
394 Si 2 4.000 2.001 1.999 0.002 -0.000
395 Si 2 4.000 2.001 1.999 0.002 0.000
396 Si 2 4.000 2.001 1.999 0.001 0.000
397 Si 2 4.000 2.002 1.999 0.003 -0.000
398 Si 2 4.000 2.001 1.999 0.002 -0.001
399 Si 2 4.000 2.002 2.000 0.002 -0.002
400 Si 2 4.000 2.001 1.999 0.002 0.000
401 Si 2 4.000 2.002 1.999 0.003 -0.000
402 Si 2 4.000 2.001 1.999 0.002 -0.001
403 Si 2 4.000 2.001 1.999 0.002 0.000
404 Si 2 4.000 2.001 1.999 0.002 -0.000
405 Si 2 4.000 2.001 1.999 0.003 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.002 1.999 0.002 -0.001
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.001 1.999 0.002 0.000
410 Si 2 4.000 2.002 2.000 0.002 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.001 -0.000
413 Si 2 4.000 2.001 1.999 0.002 0.000
414 Si 2 4.000 2.002 2.000 0.002 -0.002
415 Si 2 4.000 2.001 2.000 0.002 -0.001
416 Si 2 4.000 2.002 2.000 0.002 -0.001
417 Si 2 4.000 2.001 1.999 0.002 0.001
418 Si 2 4.000 2.001 1.999 0.001 -0.000
419 Si 2 4.000 2.001 1.999 0.002 0.000
420 Si 2 4.000 2.001 1.999 0.001 0.000
421 Si 2 4.000 2.001 1.999 0.002 -0.001
422 Si 2 4.000 2.002 2.000 0.002 -0.001
423 Si 2 4.000 2.001 2.000 0.001 -0.001
424 Si 2 4.000 2.001 1.999 0.001 0.000
425 Si 2 4.000 2.001 1.999 0.002 -0.000
426 Si 2 4.000 2.001 1.999 0.002 -0.000
427 Si 2 4.000 2.001 1.999 0.001 0.000
428 Si 2 4.000 2.001 1.999 0.001 0.000
429 Si 2 4.000 2.001 1.999 0.003 -0.000
430 Si 2 4.000 2.001 1.999 0.002 -0.001
431 Si 2 4.000 2.001 2.000 0.002 -0.001
432 Si 2 4.000 2.001 1.999 0.002 0.000
433 Si 2 4.000 2.002 1.999 0.003 -0.000
434 Si 2 4.000 2.001 1.999 0.002 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.000
436 Si 2 4.000 2.001 1.999 0.002 -0.000
437 Si 2 4.000 2.001 1.999 0.003 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.002 1.999 0.002 -0.001
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.001 1.999 0.002 0.000
442 Si 2 4.000 2.001 2.000 0.001 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.000 1.999 0.001 0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.001 -0.000
447 Si 2 4.000 2.001 2.000 0.001 -0.001
448 Si 2 4.000 2.000 1.999 0.001 0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.001 -0.000
452 Si 2 4.000 2.001 1.999 0.002 -0.000
453 Si 2 4.000 2.001 1.999 0.002 -0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 2.000 0.001 -0.000
456 Si 2 4.000 2.001 1.999 0.002 0.000
457 Si 2 4.000 2.001 1.999 0.003 -0.000
458 Si 2 4.000 2.001 1.999 0.002 -0.000
459 Si 2 4.000 2.001 1.999 0.002 -0.000
460 Si 2 4.000 2.001 1.999 0.001 -0.000
461 Si 2 4.000 2.002 1.999 0.003 -0.000
462 Si 2 4.000 2.001 1.999 0.002 -0.001
463 Si 2 4.000 2.001 1.999 0.002 -0.000
464 Si 2 4.000 2.001 1.999 0.002 0.000
465 Si 2 4.000 2.002 1.999 0.003 -0.000
466 Si 2 4.000 2.001 1.999 0.002 -0.000
467 Si 2 4.000 2.001 1.999 0.002 -0.000
468 Si 2 4.000 2.001 1.999 0.002 -0.000
469 Si 2 4.000 2.001 1.999 0.003 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.002 1.999 0.002 -0.001
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 2.000 0.001 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.000 1.999 0.001 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 2.000 0.001 -0.000
479 Si 2 4.000 2.001 2.000 0.001 -0.001
480 Si 2 4.000 2.001 1.999 0.001 0.000
481 Si 2 4.000 2.001 1.998 0.003 0.000
482 Si 2 4.000 2.001 1.999 0.002 -0.001
483 Si 2 4.000 2.002 1.999 0.003 -0.001
484 Si 2 4.000 2.002 1.999 0.003 -0.002
485 Si 2 4.000 2.002 1.999 0.003 -0.000
486 Si 2 4.000 2.001 1.999 0.002 -0.001
487 Si 2 4.000 2.003 1.999 0.004 -0.002
488 Si 2 4.000 2.002 1.999 0.003 -0.001
489 Si 2 4.000 2.002 1.999 0.003 -0.000
490 Si 2 4.000 2.001 1.999 0.002 -0.000
491 Si 2 4.000 2.001 1.999 0.002 -0.000
492 Si 2 4.000 2.001 1.999 0.002 -0.001
493 Si 2 4.000 2.002 1.999 0.003 -0.000
494 Si 2 4.000 2.002 1.999 0.002 -0.001
495 Si 2 4.000 2.001 1.999 0.003 -0.000
496 Si 2 4.000 2.001 1.999 0.002 0.000
497 Si 2 4.000 2.002 1.999 0.003 -0.001
498 Si 2 4.000 2.001 1.999 0.002 -0.000
499 Si 2 4.000 2.001 1.999 0.002 0.000
500 Si 2 4.000 2.001 1.999 0.002 -0.000
501 Si 2 4.000 2.002 1.999 0.003 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.002 1.999 0.003 -0.001
504 Si 2 4.000 2.001 1.999 0.003 -0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.001
507 Si 2 4.000 2.000 1.998 0.002 0.001
508 Si 2 4.000 2.001 1.999 0.002 0.001
509 Si 2 4.000 2.002 1.999 0.002 -0.001
510 Si 2 4.000 2.001 2.000 0.001 -0.002
511 Si 2 4.000 2.002 2.000 0.002 -0.001
512 Si 2 4.000 1.972 1.967 0.005 0.061
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 50.84930937 Y= 4.96596879 Z= 3.51031873 Total= 51.21167296
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27345248 -0.24641433 -0.23753250 -0.23751830
-0.23745427 -0.23705630 -0.23702021 -0.23497696
-0.22815381 -0.22814424 -0.22810709 -0.22757144
-0.22753937 -0.22750502 -0.22722680 -0.22721063
-0.22719451 -0.22718079 -0.22715708 -0.22334417
-0.21816854 -0.21813557 -0.21812474 -0.21798816
-0.21797197 -0.21795747 -0.21794142 -0.21502275
-0.20808774 -0.20803941 -0.20801435 -0.20778926
-0.20776510 -0.20582889 -0.19990960 -0.19989257
-0.19982864 -0.19900207 -0.19897862 -0.19896589
-0.19895784 -0.19891427 -0.19866674 -0.19863400
-0.19861510 -0.19853344 -0.19852368 -0.19849685
-0.19841694 -0.19838153 -0.19837741 -0.19829588
-0.19826203 -0.19819927 -0.19816617 -0.19814135
-0.19811202 -0.19429272 -0.19111731 -0.19107746
-0.19103670 -0.19068797 -0.19067663 -0.19066714
-0.19054541 -0.19008811 -0.19008177 -0.19007551
-0.19007247 -0.19006009 -0.19005035 -0.19003073
-0.19002692 -0.19001932 -0.19001070 -0.19000254
-0.18999278 -0.18998737 -0.18997104 -0.18996364
-0.18994575 -0.18178690 -0.17320035 -0.17316200
-0.17308317 -0.17261955 -0.17258066 -0.17254947
-0.17253679 -0.17251278 -0.17246780 -0.17239504
-0.17235962 -0.17055493 -0.16906405 -0.16902270
-0.16894402 -0.16772309 -0.16769456 -0.16767615
-0.16761456 -0.16756099 -0.16753352 -0.16752616
-0.16751921 -0.16750132 -0.16746090 -0.16745774
-0.16740655 -0.16731371 -0.16728565 -0.16727512
-0.16726346 -0.16725705 -0.16723915 -0.16718755
-0.16716543 -0.16313686 -0.16166612 -0.16163351
-0.16156879 -0.16120340 -0.16013752 -0.16011794
-0.16006400 -0.15978085 -0.15974922 -0.15719033
-0.15382430 -0.15381436 -0.15376433 -0.15288083
-0.15286503 -0.15247045 -0.15245376 -0.15242959
-0.15241772 -0.15240986 -0.15237195 -0.15232706
-0.15229776 -0.15229274 -0.15227947 -0.15226978
-0.15223108 -0.15193574 -0.15192713 -0.15190287
-0.15189607 -0.15188383 -0.15186489 -0.14946810
-0.14835803 -0.14833829 -0.14828124 -0.14784239
-0.14778563 -0.14777584 -0.14775077 -0.14773554
-0.14772313 -0.14768884 -0.14768618 -0.14760050
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0.14358033 0.14515375 0.14517613 0.14526429
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0.14603417 0.14603789 0.14607854 0.14608938
0.14610492 0.14621316 0.14624659 0.14629670
0.14631040 0.14842776 0.14845979 0.14851012
0.14858602 0.14859511 0.14862418 0.14864517
0.14866459 0.16099706 0.16099908 0.16105645
0.16228547 0.16229435 0.16232591 0.16249021
0.16252364 0.16253037 0.16280119 0.16281347
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0.18138499 0.18154145 0.18155879 0.18157997
0.18168185 0.19175383 0.19183564 0.19193260
0.22006001
Fermi Energy [eV] : 5.988137
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
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-0.02744651 -0.02741487 -0.02741240 -0.02739804
-0.02736586 -0.02733780 -0.02731711 -0.02730813
-0.02730551 -0.02728405 -0.02725544 -0.02711142
-0.02709222 -0.02707800 -0.02707401 -0.02706050
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-0.01942342 -0.01937087 -0.01930630 -0.01109297
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-0.00963452 -0.00963224 -0.00962689 -0.00960176
-0.00959861 -0.00957538 -0.00957092 -0.00406010
-0.00394070 -0.00392838 -0.00390030 -0.00276928
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0.02623946 0.02638107 0.03039766 0.03332201
0.03334010 0.03337295 0.03370854 0.03371962
0.03376638 0.03383672 0.03391832 0.03393071
0.03394559 0.03397001 0.03400858 0.03402450
0.03418345 0.03419719 0.03420900 0.03424014
0.03425459 0.03426935 0.03427477 0.03428534
0.03430515 0.03431541 0.03432409 0.03433073
0.03433783 0.03434563 0.03437191 0.03442135
0.03443208 0.03444809 0.03448612 0.03630760
0.03630854 0.03633327 0.03682772 0.03688958
0.03705323 0.03706285 0.03709750 0.03711688
0.03714068 0.03715583 0.03719716 0.03730476
0.03737641 0.03738727 0.03741221 0.03741555
0.03743476 0.03746262 0.03754525 0.03755277
0.03757666 0.03757823 0.03758637 0.04632191
0.04633628 0.04637333 0.04707900 0.04754110
0.04756132 0.04756867 0.04766324 0.04905889
0.04908162 0.04910339 0.05078514 0.05083732
0.05091937 0.05093985 0.05094987 0.05097011
0.05098452 0.05099775 0.05102283 0.05325637
0.05327667 0.05330719 0.05440487 0.05454554
0.05455031 0.05455710 0.05457435 0.05459543
0.05466074 0.05467796 0.05469606 0.05780600
0.05782815 0.05787429 0.06044327 0.06171181
0.06179957 0.06184556 0.06186074 0.06188708
0.06224015 0.06227721 0.06228958 0.06230390
0.06233379 0.06233669 0.06234426 0.06234910
0.06235629 0.06237971 0.06239226 0.06241400
0.06244359 0.06244597 0.06251731 0.06254159
0.06255019 0.06256773 0.06257702 0.06258947
0.06261913 0.06451303 0.06452306 0.06460123
0.06535271 0.06547290 0.06553165 0.06554798
0.06556385 0.06558448 0.06560536 0.06562958
0.06566046 0.06569184 0.06571059 0.06572953
0.06575736 0.06575976 0.06576963 0.06577329
0.06579382 0.06580696 0.06583565 0.06584148
0.06587318 0.06604869 0.06606287 0.06610165
0.06625290 0.06629462 0.06630777 0.06676040
0.06680960 0.06681842 0.06687207 0.06689785
0.06693778 0.06695338 0.06697281 0.06702209
0.06703435 0.06704132 0.06708017 0.06717419
0.06719116 0.06725061 0.06727154 0.06729215
0.06730111 0.06881490 0.06883888 0.06886349
0.06902750 0.06903485 0.06904903 0.06905578
0.06906402 0.06908772 0.06910079 0.06911739
0.06912685 0.06913265 0.06913599 0.06914631
0.06914964 0.06915386 0.06916489 0.06919959
0.06920460 0.06922240 0.06924145 0.06926689
0.06928501 0.08365575 0.08367275 0.08375438
0.08752575 0.08760405 0.08762306 0.08844445
0.08847530 0.08851888 0.09069716 0.09072020
0.09074243 0.09077151 0.09079692 0.09083225
0.09084051 0.09084962 0.09094585 0.09096918
0.09097625 0.09099161 0.09103221 0.09104291
0.09107010 0.09109887 0.09115647 0.09120467
0.09122592 0.09123674 0.09124991 0.09142884
0.09181795 0.09183278 0.09185929 0.09222562
0.09223161 0.09223942 0.09240624 0.09252577
0.09254744 0.09256383 0.09265665 0.09266706
0.09291006 0.09291742 0.09292411 0.09294833
0.09297199 0.09299204 0.09300487 0.09301802
0.09302794 0.09306865 0.09307575 0.09308692
0.09310057 0.09311034 0.09319311 0.09320421
0.09320870 0.09322929 0.09328268 0.09329727
0.09334278 0.09335978 0.09337074 0.09559374
0.09562936 0.09565587 0.09667023 0.09669875
0.09671732 0.09683327 0.09685937 0.09687537
0.09687789 0.09689903 0.09691103 0.09695446
0.09697124 0.09698378 0.09699276 0.09699848
0.09700990 0.09704253 0.09709919 0.09711254
0.09748371 0.09749310 0.09749838 0.09758203
0.09759543 0.09760553 0.09773754 0.09776000
0.09778709 0.09779253 0.09780091 0.09780785
0.09781336 0.09781643 0.09783135 0.10063555
0.10064659 0.10071607 0.10120296 0.10148572
0.10150563 0.10153322 0.10156911 0.10159174
0.10172908 0.10174344 0.10177608 0.10187018
0.10188434 0.10189960 0.10191167 0.10193631
0.10194472 0.10198513 0.10199553 0.10210655
0.10215827 0.10218611 0.10219517 0.10312548
0.10315356 0.10318368 0.10330969 0.10331744
0.10333465 0.10336676 0.10341951 0.10343727
0.10344552 0.10345926 0.10346216 0.10938080
0.10945656 0.10952115 0.11086657 0.11093927
0.11097337 0.11104982 0.11111650 0.11118990
0.11120366 0.11123234 0.11124895 0.11131681
0.11133152 0.11135764 0.11138179 0.11139876
0.11140988 0.11142606 0.11144944 0.11152448
0.11155995 0.11157920 0.11159820 0.11306600
0.11308232 0.11312950 0.11320738 0.11321830
0.11325232 0.11326411 0.11328773 0.11329893
0.11330141 0.11331316 0.11332191 0.11333007
0.11333541 0.11334859 0.11334895 0.11336132
0.11337326 0.11337663 0.11340153 0.11342534
0.11344369 0.11345009 0.11345759 0.12126175
0.12126772 0.12132187 0.12272187 0.12273566
0.12278101 0.12283202 0.12285934 0.12287123
0.12294157 0.12297050 0.12297215 0.12385050
0.12386176 0.12389032 0.12403654 0.12444274
0.12445851 0.12468914 0.12470130 0.12470634
0.12480825 0.12482441 0.12483343 0.12484138
0.12484870 0.12486035 0.12486916 0.12489318
0.12495736 0.12496934 0.12497077 0.12499042
0.12499266 0.12500114 0.12502059 0.13099614
0.13100178 0.13104470 0.13230299 0.13231672
0.13234001 0.13240641 0.13252912 0.13253202
0.13253896 0.13267689 0.13269437 0.13339665
0.13340924 0.13344525 0.13382831 0.13386587
0.13388425 0.13392108 0.13393424 0.13394619
0.13395578 0.13398658 0.13403305 0.13405020
0.13405997 0.13407587 0.13408530 0.13418275
0.13421307 0.13425892 0.13426543 0.13428470
0.13429140 0.13429726 0.13437094 0.13828637
0.13829482 0.13832522 0.13926847 0.13934230
0.13949745 0.13955400 0.13959126 0.13968978
0.13972478 0.13975228 0.13976100 0.13985038
0.13991409 0.13992260 0.13993376 0.13997035
0.13998326 0.13998715 0.14012326 0.14012797
0.14014269 0.14017518 0.14018209 0.14206811
0.14227870 0.14229451 0.14232932 0.14268876
0.14269839 0.14290760 0.14296539 0.14305242
0.14326054 0.14331872 0.14337266 0.14338968
0.14348041 0.14350365 0.14359066 0.14362367
0.14364467 0.14520017 0.14521597 0.14532059
0.14534048 0.14537508 0.14539820 0.14547214
0.14553591 0.14594713 0.14597438 0.14598676
0.14601089 0.14604800 0.14606212 0.14607023
0.14609370 0.14610311 0.14611760 0.14613133
0.14615920 0.14624995 0.14628984 0.14635233
0.14636131 0.14847133 0.14852685 0.14856440
0.14862142 0.14863831 0.14865605 0.14868550
0.14872593 0.16104005 0.16106565 0.16110884
0.16233444 0.16235113 0.16238316 0.16253940
0.16257193 0.16258249 0.16284755 0.16287311
0.16288257 0.16397706 0.16400471 0.16402436
0.16420075 0.16424258 0.16432794 0.16433404
0.16435386 0.16437050 0.16439092 0.16439791
0.16440566 0.16440712 0.16442451 0.16444034
0.16444415 0.18054968 0.18057024 0.18059495
0.18119494 0.18124342 0.18138825 0.18141544
0.18142588 0.18157701 0.18160935 0.18161562
0.18172737 0.19179925 0.19191035 0.19260247
Fermi Energy [eV] : 5.240980
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21501683 0.21596058 0.21608795 0.21612964
0.21630714 0.21641999 0.21983450 0.22020946
0.22025910 0.22033815 0.22036311 0.23304649
0.23489924 0.23497263 0.23498070 0.23545904
0.23548986 0.23650142 0.23760462 0.23766746
0.23767877 0.23792325 0.23795766 0.23811203
0.23815364 0.23816519 0.23829134 0.23830900
0.23833557 0.24424886 0.24831840 0.24839255
0.24840564 0.24938432 0.24943944 0.24945893
0.24961624 0.24963382 0.24970783 0.25000158
0.25004553 0.25008294 0.25011275 0.25012111
0.25013023 0.25016063 0.25016613 0.25019016
0.25019660 0.25021165 0.25022505 0.25022864
0.25024752 0.25025370 0.25027079 0.25029640
0.25033788 0.25255170 0.25271210 0.25273567
0.25274003 0.25277672 0.25280763 0.25991682
0.26260514 0.26268477 0.26275229 0.26486953
0.26496618 0.26531768 0.26534269 0.26536434
0.26580919 0.26583371 0.26586844 0.26592053
0.26592789 0.26598577 0.26600862 0.26602767
0.26607051 0.26624159 0.26625440 0.26630594
0.26631673 0.26632521 0.26633322 0.26633789
0.26692786 0.26693920 0.26695754 0.26712579
0.26747237 0.26751489 0.26757251 0.26759057
0.26763321 0.26770093 0.26773565 0.26775985
0.26777734 0.26779003 0.26779300 0.26780007
0.26782555 0.26787098 0.26787946 0.26789125
0.26789770 0.26794914 0.26797521 0.26798374
0.26801159 0.26803376 0.26803702 0.26804636
0.26805934 0.26807850 0.26809016 0.26811705
0.26814871 0.26815861 0.26818574 0.26819681
0.26822399 0.27335574 0.27516913 0.27520134
0.27522136 0.27648707 0.27650841 0.27651942
0.27655998 0.27675606 0.27676764 0.27686002
0.27686704 0.27688242 0.27690799 0.27691917
0.27693998 0.27695415 0.27696050 0.27699645
0.27701071 0.27702317 0.27707093 0.27707416
0.27712221 0.27857796 0.27910007 0.27915090
0.27919532 0.27985228 0.27990173 0.27992631
0.28005075 0.28009136 0.28010278 0.28012078
0.28013258 0.28014298 0.28017888 0.28020297
0.28033856 0.28036613 0.28038248 0.28041267
0.28043326 0.28043933 0.28044597 0.28046552
0.28049351 0.28295018 0.28296596 0.28296974
0.28343400 0.28378770 0.28380736 0.28404520
0.28405344 0.28407907 0.28416137 0.28417476
0.28418487 0.28419942 0.28420502 0.28421930
0.28422241 0.28423810 0.28425312 0.28426292
0.28427013 0.28427908 0.28428625 0.28429470
0.28430096 0.28432843 0.28433461 0.28437995
0.28438195 0.28441914 0.28444011 0.28448393
0.28449487 0.28449987 0.28451253 0.28451989
0.28453711 0.28771537 0.28775102 0.28778907
0.29336234 0.29416579 0.29423018 0.29423774
0.29470187 0.29472072 0.29511853 0.29513118
0.29515341 0.29530958 0.29531747 0.29533055
0.29533728 0.29534563 0.29535523 0.29541797
0.29543505 0.29544940 0.29566564 0.29568832
0.29569724 0.29569979 0.29573134 0.29574464
0.29897145 0.29902984 0.29906723 0.29910100
0.30009288 0.30014077 0.30016495 0.30020321
0.30021451 0.30033779 0.30035107 0.30038153
0.30042441 0.30043899 0.30045154 0.30058762
0.30061189 0.30062660 0.30065114 0.30066761
0.30069855 0.30070719 0.30071992 0.30072537
0.30343864 0.30358533 0.30360999 0.30363222
0.30523282 0.30525857 0.30526169 0.30551738
0.30553124 0.30554690 0.30560804 0.30562574
0.30651554 0.30663564 0.30664114 0.30664704
0.30705677 0.30706135 0.30707019 0.30720317
0.30721787 0.30728586 0.30729180 0.30729883
0.30730361 0.30731289 0.30732463 0.30735053
0.30737117 0.30737355 0.30739168 0.30739687
0.30749251 0.30750698 0.30751915 0.30754177
0.30815621 0.30816625 0.30817069 0.30867954
0.30869410 0.30890133 0.30892993 0.30893380
0.30916164 0.30916913 0.30920080 0.30937075
0.31057599 0.31059480 0.31060118 0.31097742
0.31098573 0.31099673 0.31111093 0.31114617
0.31115977 0.31118586 0.31119053 0.31122295
0.31123137 0.31124617 0.31125570 0.31133183
0.31137286 0.31138492 0.31139371 0.31141480
0.31148270 0.31149714 0.31150827 0.31154267
0.31628127 0.31629398 0.31630743 0.31668921
0.31705766 0.31707230 0.31709121 0.31724700
0.31756024 0.31756489 0.31758270 0.31759268
0.31760696 0.31761414 0.31762406 0.31764232
0.31767655 0.31769557 0.31785278 0.31786550
0.31787925 0.31790345 0.31798019 0.31802952
0.31804843 0.31806852 0.31884312 0.32219049
0.32220837 0.32224738 0.32332553 0.32333915
0.32335346 0.32335972 0.32337809 0.32338746
0.32341101 0.32341943 0.32348810 0.32349593
0.32350864 0.32353657 0.32356403 0.32612165
0.32672149 0.32674053 0.32675739 0.32788668
0.32789904 0.32791485 0.32799474 0.32799743
0.32800763 0.32801815 0.32802370 0.32802904
0.32807258 0.32809012 0.32818199 0.32819719
0.32821898 0.32822552 0.32823187 0.32823418
0.32823767 0.32825748 0.32826653 0.32921176
0.32921647 0.32923848 0.32941818 0.32943186
0.32948275 0.32949553 0.32949831 0.32955585
0.32956211 0.32956581 0.32958532 0.32962812
0.32965826 0.32967726 0.32968253 0.32968768
0.32971409 0.32973535 0.32974577 0.32975646
0.32977764 0.32978043 0.32978828 0.32981567
0.32982641 0.32982698 0.33005418 0.33007993
0.33008791 0.33034304 0.33034683 0.33037254
0.33044502 0.33045269 0.33047766 0.33698750
0.33702588 0.33703702 0.33770988 0.33781193
0.33785464 0.33794502 0.33795481 0.33801167
0.33817499 0.33817970 0.33821645 0.33822517
0.33824969 0.33827352 0.33827561 0.33833020
0.33837099 0.33841195 0.33843094 0.33845087
0.33855511 0.33858898 0.33861217 0.33868691
0.33945573 0.33946344 0.33946842 0.33977720
0.33979487 0.33979784 0.33993566 0.33994051
0.33994575 0.33997295 0.33997534 0.33998349
0.33999164 0.33999866 0.34007420 0.34009088
0.34012712 0.34013076 0.34014555 0.34023403
0.34024644 0.34024845 0.34027343 0.35087768
0.35091012 0.35091414 0.35119869 0.35147220
0.35151506 0.35153075 0.35154251 0.35155010
0.35162158 0.35165121 0.35165834 0.35423214
0.35425057 0.35425896 0.35463821 0.35468275
0.35471945 0.35476808 0.35477709 0.35479682
0.35481186 0.35484059 0.35488525 0.35627226
0.35680362 0.35682295 0.35684723 0.35745267
0.35746889 0.35762602 0.35762987 0.35765769
0.35775448 0.35777307 0.35781598 0.35783819
0.35786894 0.35789556 0.35801467 0.35801971
0.35802990 0.35808808 0.35810282 0.35817750
0.35818952 0.35821915 0.35825999 0.35862080
0.35948892 0.35950132 0.35950242 0.36019696
0.36022740 0.36023825 0.36026336 0.36027729
0.36032871 0.36034128 0.36036287 0.36045551
0.36047517 0.36048822 0.36048948 0.36052613
0.36053108 0.36054507 0.36055875 0.36064982
0.36066771 0.36077349 0.36079047 0.36080366
0.36080616 0.36081379 0.36084017 0.36084920
0.36085383 0.36306916 0.36307902 0.36308339
0.36332410 0.36360912 0.36362179 0.36363917
0.36365753 0.36366259 0.36373844 0.36374958
0.36376443 0.36388694 0.36389121 0.36389677
0.36390562 0.36390846 0.36391100 0.36391812
0.36392379 0.36393629 0.36398103 0.36398831
0.36399577 0.36538664 0.36548250 0.36552870
0.36554775 0.36564785 0.36567302 0.36568857
0.36569682 0.36571262 0.36571761 0.36573560
0.36575453 0.36579817 0.36580919 0.36584611
0.36586387 0.36588082 0.36588729 0.36591744
0.36592465 0.36592900 0.36593197 0.36594754
0.36596438 0.37134760 0.37137741 0.37139134
0.37174115 0.37175154 0.37181631 0.37183222
0.37184207 0.37188177 0.37190531 0.37192147
0.37200603 0.38238346 0.38288864 0.38292861
0.38293661 0.38379817 0.38380303 0.38382506
0.38386941 0.38387340 0.38394741 0.38395953
0.38399403 0.38474979 0.38476499 0.38478353
0.38510497 0.38513638 0.38514977 0.38516021
0.38522660 0.38523831 0.38527338 0.38527899
0.38529107 0.39316939 0.39346192 0.39346964
0.39347907 0.39496325 0.39496867 0.39497423
0.39498386 0.39498528 0.39499158 0.39499328
0.39500169 0.39506287 0.39506759 0.39506889
0.39507432 0.39507621 0.39508192 0.39510773
0.39512061 0.39520827 0.39521468 0.39521938
0.39526547 0.39648835 0.39650883 0.39651538
0.39727789 0.39729147 0.39730441 0.39774979
0.39776326 0.39777635 0.39784567 0.39785697
0.39786267 0.39787130 0.39787611 0.39788336
0.39798342 0.39799627 0.39800235 0.39802781
0.39804083 0.39808946 0.39810036 0.39810140
0.39821946 0.40295946 0.40423428 0.40424021
0.40424663 0.40633532 0.40635605 0.40638287
0.40681027 0.40682290 0.40683386 0.40697644
0.40701595 0.40704893 0.40710710 0.40711043
0.40713559 0.40715266 0.40722296 0.40726681
0.40732944 0.40733453 0.40734697 0.40735657
0.40736355 0.40738689 0.40740906 0.40742109
0.40743321 0.40744665 0.40744858 0.40748886
0.40751132 0.40752188 0.40754810 0.40755583
0.40758826 0.40763607 0.40778846 0.40780466
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1.70568386 1.70571221 1.70572486 1.70577477
1.70579231 1.70581693 1.70583840 1.70589612
1.70592290 1.70596146 1.70826362 1.70829842
1.70830550 1.70832370 1.70837512 1.70845368
1.70847317 1.70848857 1.70852145 1.70852405
1.70852896 1.70854957 1.70864072 1.70864365
1.70870688 1.70871387 1.70874152 1.70885974
1.70888635 1.70891944 1.70895902 1.70898259
1.70901478 1.70908394 1.70984188 1.70995862
1.71015999 1.71784460 1.71787517 1.71790928
1.71848845 1.71851665 1.71863673 1.71865138
1.71866917 1.71890574 1.71909745 1.71914796
1.71917202 1.71918265 1.71920704 1.71922389
1.71923963 1.71924217 1.71925792 1.71930989
1.71933702 1.71934748 1.72002251 1.72002805
1.72009274 1.73282030 1.73282878 1.73289064
1.73292449 1.73293072 1.73304187 1.73311548
1.73313648 1.73323448 1.73325720 1.73332631
1.73338036 1.73342651 1.73346742 1.73354183
1.73355881 1.74701061 1.74908184 1.74915762
1.74918893 1.74939014 1.74940878 1.74949913
1.75019512 1.75020654 1.75025249 1.75028078
1.75036226 1.75038207 1.75042459 1.75057336
1.75107656 1.75120469 1.75124817 1.75129484
1.75136824 1.75139806 1.75141950 1.75145731
1.75152002 1.75153468 1.75159360 1.75161738
1.75163934 1.75167150 1.75171731 1.75174933
1.75177785 1.75180364 1.75183061 1.75185635
1.75186811 1.75188856 1.75191183 1.75194040
1.75195469 1.75199639 1.75203105 1.75209603
1.75229136 1.75229790 1.75298572 1.75304095
1.75307540 1.76572558 1.76574057 1.76577278
1.76581159 1.76587109 1.76594782 1.76600865
1.76603544 1.76615699 1.76629277 1.76636826
1.76640877 1.76645755 1.76668477 1.76670238
1.76674817 1.76678249 1.76680705 1.76684442
1.76705234 1.76707498 1.76757427 1.76761100
1.76762204 1.77488549 1.77493354 1.77498559
1.77507818 1.77509773 1.77530295 1.77538161
1.77540026 1.77543009 1.77547753 1.77550263
1.77555735 1.77563003 1.77568671 1.77572687
1.77579442 1.77587140 1.77588311 1.77590800
1.77596225 1.77599292 1.77705356 1.77709491
1.77711169 1.78694883 1.78698794 1.78701995
1.78703409 1.78707206 1.78737310 1.78740547
1.78741444 1.78752440 1.78753169 1.78755750
1.78762372 1.78763579 1.78768277 1.78778156
1.78781208 1.78783713 1.78787061 1.78787291
1.78790065 1.78795299 1.78817087 1.78822477
1.78823398 1.79179571 1.79283602 1.79287586
1.79291259 1.79324214 1.79328033 1.79329433
1.79330896 1.79331983 1.79337394 1.79342380
1.79344039 1.80543831 1.80548454 1.80551521
1.80558729 1.80561409 1.80593657 1.80603746
1.80607367 1.80611022 1.80612586 1.80615619
1.80617883 1.80618941 1.80621158 1.80623675
1.80625240 1.80627962 1.80628781 1.80632296
1.80632804 1.80643197 1.80673591 1.80683553
1.80684352 1.80961909 1.80962968 1.80965345
1.80967725 1.80970188 1.80974419 1.80981394
1.80983461 1.80989459 1.81000963 1.81003729
1.81012047 1.82554348 1.82559804 1.82566311
1.82567267 1.82574360 1.82578182 1.82590769
1.82594669 1.82602328 1.82609412 1.82614488
1.82622153 1.92804050 1.92805426 1.92809523
1.92814703 1.92820911 1.92828680 1.92839327
1.92842060 1.92851493 1.92903109 1.92909085
1.92919590 1.95707682 1.95720592 1.95739716
1.95797900 1.95809581 1.95810310 1.95815513
1.95820505 1.95825567 1.95866572 1.95870046
1.95873687 1.95885211 1.95896966 1.95901354
1.95906518 1.95914100 1.95922478 3.14759320
3.33974590 3.35863272 3.35863908 3.35869924
3.35915475 3.35918421 3.36821343 3.37314723
3.37320216 3.37326046 3.37426594 3.37434881
3.37444464 3.37452922 3.37588197 3.37591590
3.37593166 3.37594146 3.37595224 3.37596569
3.37603248 3.37604490 3.37615138 3.37615453
3.37616375 3.37617199 3.38059768 3.38253101
3.38259415 3.38267355 3.38716568 3.38720214
3.38730165 3.38742895 3.39120308 3.39124039
3.39129919 3.39139614 3.39201450 3.39210919
3.39232204 3.39234958 3.39238967 3.39242968
3.39244955 3.39249802 3.39265390 3.39270690
3.39271995 3.39274257 3.39276128 3.39278368
3.39280855 3.39281576 3.39357877 3.39412228
3.39416262 3.39419284 3.39448974 3.39454822
3.39475975 3.39479268 3.39483961 3.39488357
3.39505883 3.39508487 3.39510976 3.39516453
3.39519251 3.39521545 3.39526712 3.39533423
3.39538451 3.39543595 3.39548194 3.39551059
3.39554996 3.39558407 3.39559530 3.39563110
3.39565079 3.39570564 3.39578597 3.39582025
3.39582768 3.39586207 3.39588200 3.39589884
3.39591529 3.39592603 3.39596086 3.39597243
3.39600909 3.39602104 3.39605293 3.39607192
3.39608180 3.39609656 3.39612334 3.39614285
3.39615390 3.39616766 3.39618154 3.39620432
3.39621103 3.39622878 3.39627161 3.39630100
3.39898034 3.39908683 3.39909850 3.39916803
3.39975473 3.39980003 3.39981339 3.39981678
3.39983570 3.39984582 3.39989040 3.39992480
3.40096933 3.40150800 3.40152360 3.40156350
3.40468900 3.40666983 3.40668493 3.40670798
3.40677344 3.40689604 3.40694613 3.40697801
3.40748739 3.40754236 3.40760285 3.40761723
3.40764975 3.40775945 3.40783334 3.40786083
3.40793476 3.40815642 3.40819722 3.40822124
3.40824909 3.40826428 3.40831086 3.40838565
3.40839280 3.40843111 3.40846040 3.40853379
3.40857664 3.40860651 3.40866771 3.40950206
3.40953418 3.40959003 3.40966588 3.40972985
3.40980103 3.40983436 3.40990495 3.41006250
3.41023340 3.41026524 3.41028564 3.41038782
3.41039194 3.41044474 3.41054848 3.41060681
3.41061549 3.41069745 3.41070153 3.41071987
3.41077930 3.41079276 3.41082611 3.41091875
3.41092862 3.41094680 3.41100237 3.41101913
3.41103384 3.41108026 3.41108374 3.41109775
3.41110977 3.41112517 3.41119883 3.41124091
3.41125926 3.41126539 3.41127538 3.41127907
3.41128783 3.41129900 3.41130369 3.41132493
3.41135217 3.41136300 3.41137320 3.41138243
3.41139262 3.41142108 3.41143675 3.41145854
3.41147305 3.41148032 3.41176998 3.41178140
3.41180806 3.41182582 3.41185293 3.41187223
3.41189684 3.41192765 3.41196616 3.41200392
3.41200984 3.41204381 3.41208958 3.41212576
3.41214127 3.41215615 3.41216968 3.41221365
3.41256664 3.41257508 3.41258692 3.41260605
3.41262090 3.41264829 3.41267034 3.41267089
3.41267684 3.41268705 3.41269972 3.41270732
3.41273019 3.41273696 3.41274944 3.41275845
3.41276803 3.41277671 3.41302902 3.41314657
3.41318400 3.41322179 3.41364194 3.41365048
3.41374743 3.41375668 3.41381829 3.41383086
3.41415568 3.41419289 3.41421856 3.41426733
3.41447127 3.41448645 3.41451584 3.41452558
3.41454901 3.41494976 3.41498662 3.41500716
3.41504012 3.41511775 3.41512967 3.41514602
3.41516988 3.41517339 3.41519888 3.41521537
3.41523073 3.41524672 3.41526649 3.41530901
3.41537960 3.41551311 3.41559718 3.41561958
3.41562763 3.41567524 3.41571557 3.41574389
3.41606372 3.41614485 3.41621571 3.41626502
3.41631150 3.41632751 3.41638853 3.41639280
3.41643712 3.41646814 3.41648232 3.41648739
3.41650884 3.41653028 3.41657821 3.41659527
3.41662575 3.41666110 3.41668399 3.41671543
3.41672809 3.41673623 3.41676106 3.41678243
3.41686359 3.41689423 3.41691048 3.41692472
3.41693484 3.41696482 3.41712361 3.41721515
3.41723998 3.41727472 3.41736603 3.41741360
3.41743771 3.41748003 3.41749095 3.41771099
3.41774015 3.41777229 3.41831899 3.41832823
3.41834196 3.41840028 3.41844199 3.41849212
3.41849379 3.41849492 3.41850321 3.41852252
3.41852408 3.41858449 3.41858971 3.41859460
3.41861004 3.41862275 3.41862749 3.41876328
3.41878431 3.41879578 3.41881383 3.41883334
3.41885123 3.41886389 3.41888913 3.41893127
3.41896511 3.41897657 3.41900451 3.41906493
3.41908609 3.41909698 3.41912259 3.41914847
3.41915623 3.41917511 3.41921092 3.41923483
3.41925860 3.41928444 3.41933013 3.41937277
3.41938237 3.41940581 3.41944589 3.41946916
3.41947260 3.41948785 3.41949087 3.41951848
3.41952821 3.41954972 3.41959134 3.41959666
3.41973452 3.41974262 3.41976465 3.41987665
3.41989230 3.41990379 3.41991786 3.41995021
3.41996964 3.41999721 3.42000040 3.42003329
3.42008496 3.42013961 3.42016180 3.42017462
3.42017831 3.42018894 3.42024594 3.42025379
3.42027039 3.42027573 3.42028864 3.42033796
3.42043431 3.42045047 3.42045546 3.42047276
3.42048684 3.42049910 3.42052292 3.42053523
3.42055374 3.42055859 3.42057500 3.42060749
3.42060919 3.42065439 3.42066519 3.42068797
3.42069859 3.42071893 3.42109098 3.42114511
3.42115391 3.42116193 3.42118171 3.42121443
3.42123698 3.42125413 3.42130035 3.42137112
3.42137549 3.42139792 3.42160902 3.42165333
3.42166653 3.42168675 3.42169660 3.42175808
3.42175956 3.42180060 3.42184454 3.42185726
3.42188312 3.42190968 3.42196332 3.42204371
3.42207154 3.42208476 3.42209718 3.42212520
3.42235568 3.42237401 3.42238844 3.42239488
3.42240993 3.42241857 3.42243155 3.42243881
3.42246251 3.42246768 3.42247051 3.42248036
3.42248286 3.42248759 3.42249351 3.42250500
3.42251218 3.42251767 3.42251928 3.42253307
3.42253608 3.42254393 3.42255550 3.42255761
3.42256156 3.42256699 3.42257953 3.42258563
3.42260067 3.42260358 3.42260918 3.42261488
3.42262370 3.42263513 3.42265042 3.42265718
3.42295133 3.42295333 3.42298605 3.42298861
3.42301698 3.42302964 3.42303463 3.42303819
3.42307780 3.42308189 3.42310084 3.42310542
3.42364850 3.42365478 3.42368371 3.42370021
3.42371003 3.42371956 3.47444615
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21443163 0.21613466 0.21620638 0.21625584
0.21638181 0.21646184 0.21989660 0.22034135
0.22035698 0.22038589 0.22041574 0.22046988
0.23327176 0.23508624 0.23510202 0.23512559
0.23561207 0.23563277 0.23663560 0.23778536
0.23779577 0.23781737 0.23806992 0.23809994
0.23826293 0.23828730 0.23830471 0.23843250
0.23844591 0.23846510 0.24439732 0.24848777
0.24850753 0.24855404 0.24953396 0.24954447
0.24957558 0.24973307 0.24980299 0.24982889
0.25019028 0.25019825 0.25020127 0.25021840
0.25027421 0.25028583 0.25029039 0.25030449
0.25030746 0.25031898 0.25032516 0.25032830
0.25033813 0.25034761 0.25038708 0.25040652
0.25041096 0.25046394 0.25268278 0.25285186
0.25285559 0.25287781 0.25290383 0.25295391
0.26003804 0.26274680 0.26283774 0.26290419
0.26501293 0.26508453 0.26543345 0.26546104
0.26552011 0.26593015 0.26595757 0.26599105
0.26603386 0.26604476 0.26609939 0.26611930
0.26613800 0.26618292 0.26634934 0.26637546
0.26641840 0.26642735 0.26643196 0.26643545
0.26644647 0.26704731 0.26706167 0.26707138
0.26723816 0.26763405 0.26766348 0.26766420
0.26772585 0.26776513 0.26780283 0.26784038
0.26786945 0.26788959 0.26790151 0.26790599
0.26792182 0.26793946 0.26798674 0.26800102
0.26801545 0.26803521 0.26805555 0.26808156
0.26810274 0.26811756 0.26814004 0.26814899
0.26815464 0.26817382 0.26820826 0.26821570
0.26825104 0.26825313 0.26825917 0.26829545
0.26829903 0.26836526 0.27346784 0.27528544
0.27530124 0.27536219 0.27660161 0.27661105
0.27663504 0.27667141 0.27685838 0.27689382
0.27695954 0.27697450 0.27698703 0.27700875
0.27704172 0.27705134 0.27705454 0.27707134
0.27710137 0.27710298 0.27714104 0.27716351
0.27720503 0.27722489 0.27867750 0.27922039
0.27924541 0.27929901 0.27996261 0.27999467
0.28002743 0.28016208 0.28019346 0.28019962
0.28021922 0.28025254 0.28025621 0.28027162
0.28028599 0.28043959 0.28046374 0.28048410
0.28049967 0.28053016 0.28054119 0.28054625
0.28056480 0.28060026 0.28305924 0.28307966
0.28309810 0.28355021 0.28391453 0.28391983
0.28414445 0.28415343 0.28420243 0.28426874
0.28427446 0.28428924 0.28430652 0.28431920
0.28432331 0.28433379 0.28435124 0.28435467
0.28436889 0.28438022 0.28439027 0.28440050
0.28440868 0.28443055 0.28444919 0.28446962
0.28448327 0.28450578 0.28451938 0.28456599
0.28457596 0.28459476 0.28461311 0.28462742
0.28462851 0.28464978 0.28781337 0.28784807
0.28788362 0.29349843 0.29432196 0.29434777
0.29436103 0.29483106 0.29487084 0.29524940
0.29525370 0.29527451 0.29542422 0.29542985
0.29543868 0.29546373 0.29547021 0.29548301
0.29554001 0.29555720 0.29556492 0.29579133
0.29580165 0.29581185 0.29581859 0.29582692
0.29585132 0.29908440 0.29914490 0.29918240
0.29921573 0.30022137 0.30025438 0.30029700
0.30031064 0.30032120 0.30046770 0.30047395
0.30048084 0.30054400 0.30055015 0.30055747
0.30071902 0.30072763 0.30073223 0.30076351
0.30078215 0.30080083 0.30080553 0.30082910
0.30083331 0.30353713 0.30368290 0.30371974
0.30373757 0.30532230 0.30532736 0.30536174
0.30560958 0.30561679 0.30564205 0.30569420
0.30571420 0.30661284 0.30671666 0.30673187
0.30676290 0.30714495 0.30715612 0.30717433
0.30729764 0.30731978 0.30737782 0.30738658
0.30740040 0.30740853 0.30741397 0.30743433
0.30744699 0.30746141 0.30747872 0.30749631
0.30752298 0.30757535 0.30761686 0.30763056
0.30764452 0.30824772 0.30825648 0.30827747
0.30876619 0.30879949 0.30898757 0.30902382
0.30903702 0.30925623 0.30926705 0.30927993
0.30945757 0.31070254 0.31071080 0.31071550
0.31109718 0.31110682 0.31112616 0.31125383
0.31126413 0.31127092 0.31131421 0.31132119
0.31133703 0.31134751 0.31135582 0.31136508
0.31147357 0.31147984 0.31149192 0.31150469
0.31150626 0.31160185 0.31161380 0.31162364
0.31163205 0.31637170 0.31638858 0.31640948
0.31679053 0.31715278 0.31716951 0.31718669
0.31735654 0.31766314 0.31767619 0.31768160
0.31768779 0.31770111 0.31771902 0.31772719
0.31774112 0.31777288 0.31778905 0.31793959
0.31796581 0.31800013 0.31803059 0.31810966
0.31811767 0.31812322 0.31815852 0.31891580
0.32229887 0.32231636 0.32232056 0.32342989
0.32344174 0.32345571 0.32346505 0.32347189
0.32347791 0.32348944 0.32349699 0.32357887
0.32358214 0.32360007 0.32361769 0.32363046
0.32621474 0.32680808 0.32684343 0.32685702
0.32797161 0.32799531 0.32801250 0.32807506
0.32809205 0.32810113 0.32811105 0.32812400
0.32812718 0.32816832 0.32818416 0.32827309
0.32828276 0.32829649 0.32831502 0.32832977
0.32833904 0.32834152 0.32834608 0.32836112
0.32929554 0.32931859 0.32932910 0.32952237
0.32955345 0.32958046 0.32959411 0.32962347
0.32963343 0.32966746 0.32967537 0.32967822
0.32975562 0.32976823 0.32977596 0.32977950
0.32978923 0.32980475 0.32982331 0.32983168
0.32983811 0.32986781 0.32987395 0.32988081
0.32990419 0.32990983 0.32992512 0.33013968
0.33015631 0.33016962 0.33042107 0.33043965
0.33044620 0.33051193 0.33053916 0.33055751
0.33710076 0.33711990 0.33712715 0.33780353
0.33793696 0.33796785 0.33803634 0.33806245
0.33809636 0.33824848 0.33828635 0.33832001
0.33833553 0.33835471 0.33837603 0.33839951
0.33840874 0.33844465 0.33849313 0.33852998
0.33854872 0.33866785 0.33867917 0.33870813
0.33875287 0.33953815 0.33954409 0.33955126
0.33985798 0.33987100 0.33989047 0.34001235
0.34003020 0.34003659 0.34005624 0.34006672
0.34006901 0.34008805 0.34009109 0.34015409
0.34017691 0.34020449 0.34022176 0.34022853
0.34031519 0.34032353 0.34034121 0.34036524
0.35098700 0.35101211 0.35103334 0.35130695
0.35160670 0.35161956 0.35163354 0.35164483
0.35165736 0.35174119 0.35175213 0.35176134
0.35429538 0.35431086 0.35435216 0.35483792
0.35485829 0.35486359 0.35486922 0.35487261
0.35492813 0.35494227 0.35494391 0.35495407
0.35637936 0.35690508 0.35693522 0.35694696
0.35757449 0.35759134 0.35773088 0.35774382
0.35776891 0.35786228 0.35788883 0.35792063
0.35795126 0.35797423 0.35799764 0.35811102
0.35812481 0.35814048 0.35819325 0.35821314
0.35827485 0.35830196 0.35830873 0.35835417
0.35870747 0.35957527 0.35958371 0.35960099
0.36028917 0.36030321 0.36032606 0.36035696
0.36039543 0.36041599 0.36042362 0.36043483
0.36055275 0.36056600 0.36058434 0.36058920
0.36059590 0.36060807 0.36061651 0.36062681
0.36071101 0.36074666 0.36087099 0.36088528
0.36088610 0.36089352 0.36090354 0.36092207
0.36092700 0.36093106 0.36317249 0.36317822
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1.59962320 1.59969646 1.59987332 1.59991529
1.59997946 1.60006271 1.60008401 1.60017423
1.60019236 1.60021296 1.60024185 1.60026842
1.60030715 1.60034509 1.60052925 1.60053663
1.60055927 1.60389961 1.60391428 1.60391796
1.60442582 1.60444028 1.60466364 1.60468533
1.60469298 1.60483151 1.60489855 1.60493954
1.60495343 1.60496601 1.60497981 1.60498919
1.60500119 1.60504089 1.60504515 1.60521854
1.60525366 1.60528401 1.60529023 1.60536594
1.60539292 1.60558658 1.60562971 1.60566414
1.60568298 1.60569800 1.60573807 1.60577646
1.60579898 1.60581484 1.60599515 1.60606255
1.60611500 1.61399261 1.61453894 1.61457584
1.61461633 1.61480572 1.61482939 1.61504619
1.61512811 1.61517406 1.61522339 1.61528848
1.61533825 1.61542385 1.61546354 1.61546560
1.61550828 1.61562838 1.61563094 1.61567100
1.61571935 1.61585205 1.61610556 1.61616368
1.61624254 1.62647551 1.62651480 1.62661719
1.62667454 1.62671880 1.62676105 1.62693018
1.62694407 1.64572453 1.64576008 1.64578327
1.64585602 1.64589672 1.64616897 1.64620136
1.64625507 1.64642707 1.64644249 1.64646175
1.64651103 1.64654519 1.64658598 1.64662533
1.64666828 1.64667541 1.64683178 1.64684735
1.64687367 1.64689844 1.64694840 1.64700166
1.64714743 1.65525563 1.65535928 1.65543925
1.65557733 1.65564828 1.65585333 1.65587718
1.65590079 1.65594171 1.65600439 1.65605197
1.65608794 1.66384109 1.66389374 1.66408596
1.66411159 1.66414610 1.66416071 1.66420494
1.66426762 1.66428434 1.66431361 1.66433913
1.66445705 1.66519953 1.66529927 1.66539239
1.66540540 1.66544832 1.66555340 1.66561194
1.66564686 1.66572373 1.66574084 1.66579935
1.66593400 1.68717702 1.68718784 1.68723546
1.68724927 1.68725363 1.68777473 1.70411778
1.70414784 1.70515819 1.70518168 1.70520551
1.70525096 1.70529717 1.70533664 1.70537170
1.70564676 1.70565503 1.70572038 1.70573346
1.70576518 1.70578285 1.70582431 1.70584230
1.70588484 1.70591886 1.70593494 1.70596416
1.70600584 1.70603915 1.70607689 1.70835836
1.70841109 1.70842076 1.70843989 1.70849407
1.70857238 1.70858044 1.70861639 1.70863335
1.70864294 1.70864587 1.70868193 1.70875370
1.70876104 1.70880848 1.70883232 1.70886471
1.70896853 1.70900483 1.70903758 1.70907484
1.70908872 1.70913698 1.70918496 1.70992892
1.71007990 1.71024438 1.71796842 1.71798482
1.71801731 1.71859860 1.71862684 1.71875461
1.71875736 1.71878492 1.71900386 1.71919945
1.71926266 1.71927925 1.71929540 1.71930286
1.71933160 1.71934710 1.71934827 1.71937364
1.71941544 1.71944402 1.71945305 1.72012166
1.72013757 1.72021216 1.73290427 1.73292320
1.73299248 1.73300611 1.73305242 1.73313011
1.73320204 1.73325669 1.73331383 1.73336823
1.73342708 1.73346577 1.73350441 1.73358661
1.73364277 1.73366216 1.74712666 1.74918488
1.74926494 1.74930764 1.74953096 1.74953310
1.74960186 1.75030287 1.75032760 1.75037038
1.75039489 1.75048503 1.75050643 1.75052943
1.75069780 1.75119326 1.75130975 1.75136226
1.75141098 1.75148866 1.75150635 1.75153840
1.75158770 1.75162044 1.75165210 1.75169169
1.75173924 1.75175874 1.75180230 1.75182800
1.75186605 1.75190122 1.75192165 1.75195956
1.75196866 1.75198101 1.75201009 1.75201970
1.75204046 1.75207928 1.75211988 1.75215469
1.75220976 1.75239777 1.75240579 1.75311252
1.75315165 1.75320259 1.76583354 1.76585877
1.76591593 1.76594531 1.76601130 1.76606490
1.76613099 1.76614552 1.76626375 1.76639263
1.76648810 1.76654124 1.76660132 1.76678145
1.76682290 1.76685413 1.76690240 1.76693427
1.76697362 1.76716657 1.76718755 1.76767761
1.76774001 1.76777075 1.77501460 1.77505998
1.77509970 1.77519219 1.77520542 1.77544199
1.77550760 1.77551581 1.77557145 1.77559743
1.77561183 1.77566989 1.77573571 1.77580668
1.77585878 1.77590339 1.77598194 1.77599280
1.77601357 1.77606681 1.77609364 1.77717702
1.77721036 1.77722680 1.78706615 1.78709921
1.78710947 1.78716377 1.78717857 1.78747192
1.78751003 1.78751834 1.78764291 1.78765085
1.78765571 1.78772740 1.78773956 1.78776965
1.78788858 1.78790466 1.78793903 1.78795601
1.78797487 1.78799493 1.78805009 1.78826122
1.78832663 1.78835340 1.79190818 1.79295318
1.79298937 1.79302078 1.79335627 1.79339512
1.79340817 1.79341991 1.79342973 1.79347944
1.79351982 1.79353840 1.80554790 1.80558049
1.80560462 1.80570776 1.80572980 1.80604495
1.80611446 1.80616178 1.80619050 1.80623633
1.80626518 1.80627655 1.80630703 1.80632766
1.80634800 1.80636839 1.80639200 1.80641045
1.80645256 1.80647936 1.80653825 1.80684226
1.80695830 1.80696617 1.80973549 1.80975371
1.80977129 1.80979708 1.80981008 1.80986262
1.80992964 1.80994844 1.80998794 1.81013391
1.81015697 1.81021675 1.82561978 1.82571074
1.82575798 1.82577249 1.82582490 1.82587769
1.82598094 1.82605908 1.82610695 1.82619718
1.82624123 1.82631998 1.92814365 1.92815748
1.92818825 1.92827479 1.92830028 1.92838402
1.92850570 1.92851719 1.92859690 1.92911389
1.92918805 1.92931162 1.95719637 1.95729877
1.95751475 1.95808969 1.95820107 1.95821677
1.95826751 1.95831118 1.95835459 1.95874708
1.95878960 1.95883737 1.95897428 1.95909399
1.95913444 1.95922381 1.95925055 1.95935718
3.14765598 3.33980235 3.35865338 3.35865950
3.35872161 3.35917458 3.35920543 3.36824144
3.37316933 3.37322545 3.37328739 3.37428498
3.37436799 3.37446630 3.37455052 3.37590004
3.37593388 3.37594992 3.37595940 3.37597101
3.37598465 3.37605233 3.37606423 3.37617453
3.37617613 3.37618727 3.37619466 3.38061898
3.38254814 3.38261499 3.38271921 3.38719056
3.38722373 3.38732556 3.38749868 3.39122488
3.39126176 3.39132064 3.39141989 3.39203194
3.39213098 3.39233734 3.39236913 3.39240592
3.39245077 3.39246713 3.39252120 3.39266994
3.39272465 3.39273515 3.39275920 3.39278153
3.39280502 3.39283182 3.39283617 3.39359906
3.39414019 3.39418374 3.39421569 3.39450668
3.39456816 3.39477938 3.39481032 3.39485925
3.39491069 3.39507567 3.39510171 3.39513031
3.39518147 3.39521313 3.39523884 3.39528595
3.39535331 3.39539749 3.39545127 3.39550711
3.39552924 3.39556871 3.39560040 3.39561414
3.39565173 3.39567392 3.39572451 3.39579834
3.39583459 3.39584476 3.39587748 3.39590295
3.39591582 3.39593069 3.39594349 3.39598232
3.39599385 3.39603139 3.39604947 3.39607098
3.39608637 3.39610116 3.39611465 3.39614040
3.39615975 3.39616908 3.39618646 3.39620192
3.39621966 3.39624191 3.39625683 3.39630501
3.39633226 3.39899999 3.39910306 3.39911888
3.39921199 3.39976468 3.39980984 3.39982683
3.39983650 3.39985222 3.39986630 3.39992467
3.39995968 3.40099092 3.40153326 3.40154298
3.40160647 3.40470855 3.40668921 3.40670621
3.40672830 3.40679408 3.40691496 3.40696474
3.40700175 3.40750418 3.40756167 3.40761981
3.40763633 3.40767058 3.40777984 3.40785221
3.40787919 3.40795632 3.40817269 3.40821560
3.40824627 3.40826785 3.40828451 3.40833450
3.40840208 3.40841070 3.40845040 3.40848244
3.40854868 3.40859470 3.40862826 3.40868743
3.40952018 3.40954946 3.40961546 3.40968179
3.40975227 3.40981980 3.40985426 3.40992617
3.41008037 3.41025038 3.41028571 3.41030862
3.41040454 3.41040990 3.41046700 3.41056352
3.41062998 3.41063720 3.41071284 3.41071679
3.41073692 3.41080189 3.41081256 3.41084688
3.41093767 3.41094605 3.41096504 3.41101494
3.41103728 3.41105484 3.41109879 3.41110089
3.41111472 3.41112867 3.41114608 3.41121640
3.41125672 3.41127766 3.41128550 3.41129377
3.41129936 3.41131004 3.41131701 3.41132735
3.41134000 3.41137031 3.41137937 3.41139402
3.41140396 3.41141148 3.41144286 3.41145877
3.41147671 3.41149205 3.41150189 3.41178734
3.41179937 3.41182690 3.41184387 3.41187083
3.41188963 3.41191595 3.41194578 3.41198747
3.41202457 3.41203051 3.41206384 3.41210892
3.41214425 3.41215555 3.41217621 3.41219276
3.41223502 3.41258447 3.41258840 3.41260339
3.41262023 3.41263909 3.41267237 3.41268882
3.41269054 3.41269663 3.41270470 3.41271959
3.41272815 3.41275144 3.41275854 3.41277120
3.41278025 3.41279061 3.41279899 3.41304469
3.41316353 3.41320174 3.41324534 3.41366016
3.41366828 3.41376800 3.41377793 3.41384066
3.41385261 3.41417275 3.41421668 3.41424304
3.41428600 3.41448889 3.41450708 3.41453602
3.41454866 3.41457198 3.41496528 3.41500468
3.41502484 3.41505804 3.41513652 3.41514958
3.41516622 3.41518952 3.41519282 3.41521808
3.41523457 3.41525130 3.41526725 3.41528446
3.41533015 3.41539536 3.41553455 3.41561377
3.41563354 3.41564450 3.41569424 3.41573328
3.41576371 3.41607930 3.41616306 3.41623389
3.41628269 3.41633118 3.41634352 3.41640973
3.41641513 3.41645463 3.41648504 3.41649945
3.41650615 3.41653320 3.41654799 3.41659890
3.41661240 3.41664309 3.41668123 3.41669952
3.41673549 3.41674432 3.41675717 3.41678031
3.41680089 3.41688306 3.41691510 3.41693046
3.41694393 3.41694982 3.41698077 3.41714101
3.41723345 3.41726031 3.41729598 3.41737946
3.41742764 3.41745998 3.41750062 3.41750737
3.41773334 3.41775941 3.41780177 3.41833949
3.41834475 3.41835794 3.41841576 3.41845923
3.41850529 3.41851097 3.41851197 3.41852353
3.41853617 3.41854316 3.41860093 3.41860231
3.41861241 3.41863193 3.41864304 3.41864815
3.41878383 3.41880459 3.41881846 3.41883130
3.41884825 3.41887474 3.41888001 3.41890821
3.41895603 3.41898319 3.41899509 3.41902088
3.41908341 3.41910522 3.41911572 3.41913734
3.41916943 3.41917692 3.41919388 3.41923309
3.41925428 3.41927701 3.41930140 3.41934708
3.41939075 3.41939736 3.41942360 3.41946456
3.41948712 3.41948993 3.41950650 3.41951202
3.41953888 3.41955010 3.41956792 3.41960942
3.41961240 3.41975114 3.41976092 3.41978285
3.41989575 3.41990931 3.41992094 3.41993658
3.41996933 3.41998860 3.42001578 3.42001877
3.42005381 3.42010456 3.42015935 3.42018349
3.42019021 3.42019452 3.42020564 3.42026168
3.42027172 3.42028753 3.42029448 3.42031863
3.42035478 3.42044729 3.42046443 3.42046562
3.42048894 3.42051262 3.42051663 3.42054730
3.42055978 3.42057516 3.42058052 3.42059491
3.42062182 3.42062379 3.42066711 3.42067709
3.42071843 3.42072456 3.42073252 3.42110619
3.42116362 3.42117179 3.42117875 3.42119798
3.42123341 3.42125686 3.42126794 3.42131839
3.42139144 3.42139766 3.42141805 3.42162539
3.42167169 3.42168372 3.42170439 3.42171377
3.42177606 3.42177993 3.42182090 3.42186352
3.42187579 3.42189916 3.42192866 3.42198141
3.42206275 3.42208889 3.42210634 3.42211463
3.42214564 3.42237130 3.42239382 3.42240608
3.42241459 3.42242724 3.42243492 3.42244698
3.42245608 3.42248138 3.42248655 3.42249010
3.42249655 3.42250383 3.42250890 3.42251614
3.42252305 3.42253002 3.42253676 3.42254334
3.42255326 3.42255621 3.42255972 3.42257494
3.42257568 3.42258146 3.42258627 3.42259727
3.42261005 3.42262201 3.42262641 3.42263116
3.42263516 3.42264513 3.42265783 3.42266976
3.42267916 3.42296799 3.42297198 3.42300769
3.42301027 3.42303485 3.42305231 3.42305486
3.42305986 3.42309783 3.42309865 3.42312633
3.42313098 3.42366883 3.42367493 3.42370468
3.42372158 3.42373147 3.42374106 3.47455108
HOMO - LUMO gap [eV] : -0.137232
HOMO - LUMO gap [eV] : 0.594002
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.058303698701820
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00001673 -2018.0578280208 -2.02E+03
2 OT DIIS 0.15E+00 2.4 0.00001261 -2018.0583242814 -4.96E-04
3 OT DIIS 0.15E+00 2.5 0.00000759 -2018.0589627349 -6.38E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.77634183312239
Hartree energy: 2749.50599039114604
Exchange-correlation energy: -617.10630419562995
Total energy: -2018.05896273488133
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -2018.0589627349
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.2320456722
Ideal and single determinant S**2 : 0.750000 0.773182
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.487967 2.481541 0.030492 0.006426
2 Si 2 2.001619 1.999959 -0.001578 0.001660
3 Si 2 2.002392 1.999679 -0.002071 0.002713
4 Si 2 2.002057 2.000266 -0.002323 0.001791
5 Si 2 2.003273 2.000389 -0.003662 0.002885
6 Si 2 2.003592 1.999893 -0.003485 0.003698
7 Si 2 2.003974 1.999681 -0.003655 0.004294
8 Si 2 2.001052 1.999728 -0.000780 0.001324
9 Si 2 2.001486 1.999222 -0.000709 0.002264
10 Si 2 2.000251 1.999185 0.000564 0.001066
11 Si 2 2.000795 1.999447 -0.000242 0.001348
12 Si 2 2.000343 1.999956 -0.000299 0.000387
13 Si 2 2.000935 1.999287 -0.000221 0.001648
14 Si 2 2.001459 1.998880 -0.000339 0.002579
15 Si 2 2.001061 1.998980 -0.000042 0.002081
16 Si 2 2.000869 1.999557 -0.000425 0.001312
17 Si 2 2.001509 1.998846 -0.000354 0.002663
18 Si 2 2.000630 1.998782 0.000588 0.001848
19 Si 2 2.000804 1.998901 0.000295 0.001904
20 Si 2 2.000258 1.999838 -0.000096 0.000419
21 Si 2 2.001638 1.998889 -0.000526 0.002749
22 Si 2 2.002450 1.998076 -0.000526 0.004374
23 Si 2 2.001965 1.998555 -0.000520 0.003409
24 Si 2 2.001134 1.999075 -0.000209 0.002059
25 Si 2 2.001915 1.998822 -0.000738 0.003093
26 Si 2 1.990669 1.984987 0.024344 0.005682
27 Si 2 2.000957 1.997859 0.001183 0.003098
28 Si 2 2.000024 1.998896 0.001080 0.001128
29 Si 2 2.003818 1.999903 -0.003721 0.003915
30 Si 2 2.005251 1.998854 -0.004106 0.006397
31 Si 2 2.002560 1.998760 -0.001320 0.003800
32 Si 2 2.000224 1.998819 0.000957 0.001404
33 Si 2 2.001742 1.998975 -0.000716 0.002767
34 Si 2 2.000180 1.999589 0.000231 0.000591
35 Si 2 2.000754 1.999134 0.000112 0.001620
36 Si 2 2.000571 1.999744 -0.000314 0.000827
37 Si 2 2.000894 1.999347 -0.000240 0.001547
38 Si 2 2.001243 1.998889 -0.000131 0.002354
39 Si 2 2.001549 1.998714 -0.000263 0.002835
40 Si 2 2.000747 1.999543 -0.000289 0.001204
41 Si 2 2.000459 1.999228 0.000313 0.001231
42 Si 2 1.999867 1.999604 0.000529 0.000262
43 Si 2 2.000400 1.999438 0.000162 0.000961
44 Si 2 2.000111 2.000151 -0.000262 -0.000039
45 Si 2 2.000567 1.999381 0.000052 0.001187
46 Si 2 2.001183 1.999053 -0.000236 0.002130
47 Si 2 2.001022 1.999021 -0.000043 0.002001
48 Si 2 2.000806 1.999470 -0.000276 0.001336
49 Si 2 2.001359 1.998987 -0.000346 0.002373
50 Si 2 1.999982 1.999110 0.000908 0.000872
51 Si 2 2.000495 1.998982 0.000524 0.001513
52 Si 2 2.000088 2.000089 -0.000177 -0.000000
53 Si 2 2.001493 1.998734 -0.000227 0.002759
54 Si 2 2.002215 1.998358 -0.000573 0.003857
55 Si 2 2.002034 1.998398 -0.000432 0.003635
56 Si 2 2.001091 1.999159 -0.000251 0.001932
57 Si 2 2.000925 1.998805 0.000269 0.002120
58 Si 2 2.000177 1.999494 0.000329 0.000683
59 Si 2 2.000637 1.998884 0.000478 0.001753
60 Si 2 2.000474 1.999781 -0.000255 0.000693
61 Si 2 2.001251 1.999062 -0.000313 0.002189
62 Si 2 2.002413 1.998802 -0.001215 0.003610
63 Si 2 2.001791 1.998649 -0.000440 0.003142
64 Si 2 2.000770 1.999496 -0.000266 0.001274
65 Si 2 2.000990 1.999211 -0.000201 0.001779
66 Si 2 1.999936 1.999722 0.000341 0.000214
67 Si 2 2.000835 1.998901 0.000263 0.001934
68 Si 2 2.000758 1.999531 -0.000290 0.001227
69 Si 2 2.000903 1.999336 -0.000239 0.001566
70 Si 2 2.001162 1.999019 -0.000181 0.002143
71 Si 2 2.001755 1.998574 -0.000329 0.003182
72 Si 2 2.000751 1.999351 -0.000102 0.001399
73 Si 2 2.000624 1.999564 -0.000188 0.001061
74 Si 2 1.999769 1.999645 0.000586 0.000124
75 Si 2 2.000377 1.999384 0.000239 0.000992
76 Si 2 1.999860 1.999876 0.000264 -0.000016
77 Si 2 2.000750 1.999197 0.000054 0.001553
78 Si 2 2.001264 1.999000 -0.000264 0.002264
79 Si 2 2.001277 1.999042 -0.000318 0.002235
80 Si 2 2.000671 1.999593 -0.000264 0.001078
81 Si 2 2.001187 1.998883 -0.000070 0.002304
82 Si 2 2.000101 1.999418 0.000481 0.000683
83 Si 2 2.000480 1.998996 0.000524 0.001485
84 Si 2 2.000159 2.000022 -0.000181 0.000137
85 Si 2 2.001399 1.998831 -0.000230 0.002567
86 Si 2 2.002121 1.998270 -0.000391 0.003851
87 Si 2 2.001891 1.998571 -0.000462 0.003321
88 Si 2 2.001086 1.999279 -0.000365 0.001807
89 Si 2 2.001022 1.999296 -0.000318 0.001727
90 Si 2 2.000013 1.999673 0.000313 0.000340
91 Si 2 2.000891 1.998750 0.000359 0.002141
92 Si 2 2.000586 1.999830 -0.000415 0.000756
93 Si 2 2.001294 1.999049 -0.000343 0.002245
94 Si 2 2.001740 1.998500 -0.000240 0.003241
95 Si 2 2.001699 1.998591 -0.000289 0.003108
96 Si 2 2.001056 1.999458 -0.000515 0.001598
97 Si 2 2.001955 1.998881 -0.000836 0.003074
98 Si 2 1.999567 1.998576 0.001857 0.000991
99 Si 2 2.000699 1.998053 0.001248 0.002647
100 Si 2 1.989660 1.986948 0.023392 0.002712
101 Si 2 2.003828 1.999838 -0.003666 0.003991
102 Si 2 2.002121 1.999117 -0.001238 0.003003
103 Si 2 2.004773 1.999274 -0.004047 0.005500
104 Si 2 2.000322 1.998834 0.000844 0.001488
105 Si 2 2.000705 1.999008 0.000287 0.001697
106 Si 2 1.999896 1.999353 0.000751 0.000543
107 Si 2 2.000404 1.999390 0.000206 0.001014
108 Si 2 2.000389 1.999773 -0.000162 0.000615
109 Si 2 2.001250 1.999058 -0.000307 0.002192
110 Si 2 2.001398 1.999009 -0.000406 0.002389
111 Si 2 2.002005 1.999218 -0.001223 0.002788
112 Si 2 2.000884 1.999475 -0.000359 0.001409
113 Si 2 2.001474 1.999002 -0.000476 0.002472
114 Si 2 2.000278 1.999100 0.000623 0.001178
115 Si 2 2.000462 1.999226 0.000312 0.001235
116 Si 2 2.000429 1.999711 -0.000140 0.000718
117 Si 2 2.002066 1.998484 -0.000550 0.003582
118 Si 2 2.002241 1.998114 -0.000355 0.004127
119 Si 2 2.002118 1.998513 -0.000631 0.003604
120 Si 2 2.001504 1.999122 -0.000626 0.002382
121 Si 2 2.001031 1.998821 0.000148 0.002210
122 Si 2 2.001259 1.999904 -0.001163 0.001355
123 Si 2 2.001065 1.999106 -0.000171 0.001959
124 Si 2 2.002153 2.000138 -0.002291 0.002015
125 Si 2 2.004092 1.999836 -0.003928 0.004256
126 Si 2 2.002131 1.998200 -0.000331 0.003931
127 Si 2 2.002501 1.997978 -0.000479 0.004524
128 Si 2 2.002588 1.999999 -0.002588 0.002589
129 Si 2 2.002377 1.998433 -0.000810 0.003945
130 Si 2 2.000645 1.998930 0.000425 0.001715
131 Si 2 2.001121 1.999067 -0.000188 0.002054
132 Si 2 2.001026 1.999421 -0.000446 0.001605
133 Si 2 2.001325 1.998923 -0.000248 0.002402
134 Si 2 2.001477 1.999076 -0.000552 0.002401
135 Si 2 2.001430 1.998632 -0.000062 0.002798
136 Si 2 2.000770 1.999702 -0.000472 0.001068
137 Si 2 2.001248 1.998505 0.000248 0.002743
138 Si 2 2.000654 1.998618 0.000728 0.002036
139 Si 2 2.000886 1.999378 -0.000264 0.001508
140 Si 2 2.000695 1.999643 -0.000338 0.001052
141 Si 2 2.001081 1.998974 -0.000055 0.002106
142 Si 2 2.001440 1.998832 -0.000272 0.002608
143 Si 2 2.001001 1.998815 0.000184 0.002187
144 Si 2 2.000943 1.999461 -0.000404 0.001481
145 Si 2 2.001960 1.998508 -0.000467 0.003452
146 Si 2 2.000967 1.997904 0.001129 0.003063
147 Si 2 2.001043 1.998767 0.000190 0.002276
148 Si 2 2.000910 1.999331 -0.000241 0.001579
149 Si 2 2.002144 1.998533 -0.000678 0.003611
150 Si 2 2.002508 1.998161 -0.000669 0.004347
151 Si 2 2.001790 1.998563 -0.000353 0.003227
152 Si 2 2.001069 1.999322 -0.000391 0.001747
153 Si 2 2.001715 1.998099 0.000187 0.003616
154 Si 2 2.000781 1.998524 0.000696 0.002257
155 Si 2 2.000983 1.998959 0.000058 0.002024
156 Si 2 2.000906 1.999238 -0.000144 0.001667
157 Si 2 2.002456 1.998971 -0.001427 0.003485
158 Si 2 2.001885 1.998779 -0.000665 0.003106
159 Si 2 2.001498 1.998669 -0.000167 0.002828
160 Si 2 2.000783 1.999615 -0.000398 0.001169
161 Si 2 2.001372 1.998570 0.000059 0.002802
162 Si 2 2.000269 1.999252 0.000479 0.001017
163 Si 2 2.000794 1.999152 0.000054 0.001641
164 Si 2 2.000987 1.999308 -0.000296 0.001679
165 Si 2 2.000938 1.999381 -0.000318 0.001557
166 Si 2 2.001269 1.998984 -0.000253 0.002286
167 Si 2 2.001857 1.998080 0.000064 0.003777
168 Si 2 2.000729 1.999594 -0.000323 0.001135
169 Si 2 2.000896 1.999359 -0.000255 0.001538
170 Si 2 2.000273 1.998986 0.000740 0.001287
171 Si 2 2.000440 1.999566 -0.000006 0.000874
172 Si 2 2.000671 1.999632 -0.000303 0.001039
173 Si 2 2.000940 1.999371 -0.000311 0.001569
174 Si 2 2.001386 1.998913 -0.000299 0.002474
175 Si 2 2.001318 1.998672 0.000009 0.002646
176 Si 2 2.000738 1.999530 -0.000268 0.001208
177 Si 2 2.001707 1.998784 -0.000492 0.002923
178 Si 2 2.000513 1.998730 0.000757 0.001782
179 Si 2 2.000454 1.999227 0.000319 0.001226
180 Si 2 2.000775 1.999478 -0.000253 0.001297
181 Si 2 2.001972 1.998790 -0.000762 0.003183
182 Si 2 2.002263 1.998409 -0.000672 0.003854
183 Si 2 2.001893 1.998426 -0.000319 0.003466
184 Si 2 2.000951 1.999422 -0.000373 0.001529
185 Si 2 2.001626 1.998892 -0.000518 0.002734
186 Si 2 2.000138 1.998861 0.001001 0.001278
187 Si 2 2.000614 1.999180 0.000206 0.001434
188 Si 2 2.000913 1.999339 -0.000251 0.001574
189 Si 2 2.001741 1.998962 -0.000702 0.002779
190 Si 2 2.001870 1.998683 -0.000552 0.003187
191 Si 2 2.001752 1.998452 -0.000204 0.003300
192 Si 2 2.000599 1.999692 -0.000291 0.000906
193 Si 2 2.001458 1.999129 -0.000587 0.002329
194 Si 2 2.000380 1.999146 0.000474 0.001234
195 Si 2 2.000851 1.999015 0.000134 0.001836
196 Si 2 2.000994 1.998945 0.000061 0.002049
197 Si 2 2.001286 1.999189 -0.000475 0.002097
198 Si 2 2.001665 1.998701 -0.000366 0.002963
199 Si 2 2.001807 1.998146 0.000046 0.003661
200 Si 2 2.000600 1.999729 -0.000329 0.000872
201 Si 2 2.000813 1.999495 -0.000307 0.001318
202 Si 2 2.000256 1.999048 0.000696 0.001207
203 Si 2 2.000422 1.999580 -0.000002 0.000841
204 Si 2 2.000564 1.999670 -0.000233 0.000894
205 Si 2 2.001015 1.999359 -0.000374 0.001655
206 Si 2 2.001470 1.998830 -0.000300 0.002640
207 Si 2 2.001397 1.998692 -0.000089 0.002705
208 Si 2 2.000625 1.999711 -0.000335 0.000914
209 Si 2 2.001468 1.999049 -0.000518 0.002419
210 Si 2 2.000466 1.998738 0.000796 0.001728
211 Si 2 2.000372 1.999232 0.000396 0.001141
212 Si 2 2.000661 1.999537 -0.000198 0.001124
213 Si 2 2.001849 1.998710 -0.000559 0.003139
214 Si 2 2.002298 1.998303 -0.000601 0.003995
215 Si 2 2.001721 1.998623 -0.000344 0.003098
216 Si 2 2.000887 1.999548 -0.000434 0.001339
217 Si 2 2.001480 1.999153 -0.000633 0.002327
218 Si 2 2.000371 1.999003 0.000626 0.001368
219 Si 2 2.000650 1.999112 0.000237 0.001538
220 Si 2 2.000965 1.999390 -0.000355 0.001575
221 Si 2 2.001586 1.998861 -0.000447 0.002724
222 Si 2 2.002080 1.998408 -0.000487 0.003672
223 Si 2 2.001604 1.998559 -0.000163 0.003044
224 Si 2 2.000712 1.999747 -0.000459 0.000964
225 Si 2 2.001888 1.998277 -0.000164 0.003611
226 Si 2 2.000293 1.998880 0.000826 0.001413
227 Si 2 2.000804 1.999217 -0.000021 0.001587
228 Si 2 2.001228 1.999105 -0.000334 0.002123
229 Si 2 2.002162 1.999080 -0.001243 0.003082
230 Si 2 2.001700 1.998854 -0.000554 0.002847
231 Si 2 2.001924 1.998317 -0.000242 0.003607
232 Si 2 2.000765 1.999515 -0.000280 0.001250
233 Si 2 2.001268 1.999132 -0.000400 0.002136
234 Si 2 2.000269 1.998778 0.000953 0.001491
235 Si 2 2.000491 1.999542 -0.000033 0.000948
236 Si 2 2.000537 1.999301 0.000161 0.001236
237 Si 2 2.001564 1.998810 -0.000374 0.002754
238 Si 2 2.001592 1.998842 -0.000434 0.002750
239 Si 2 2.001466 1.998760 -0.000226 0.002706
240 Si 2 2.000968 1.999274 -0.000243 0.001694
241 Si 2 2.001689 1.998899 -0.000588 0.002790
242 Si 2 2.000543 1.998458 0.000998 0.002085
243 Si 2 2.000471 1.999319 0.000210 0.001152
244 Si 2 2.001030 1.999149 -0.000179 0.001881
245 Si 2 2.002431 1.998083 -0.000514 0.004348
246 Si 2 2.002353 1.998249 -0.000602 0.004104
247 Si 2 2.002104 1.998525 -0.000629 0.003579
248 Si 2 2.001267 1.999188 -0.000454 0.002079
249 Si 2 2.001765 1.998817 -0.000583 0.002948
250 Si 2 2.000653 1.998587 0.000760 0.002067
251 Si 2 2.000628 1.999359 0.000013 0.001269
252 Si 2 2.001243 1.999226 -0.000469 0.002017
253 Si 2 2.002503 1.998048 -0.000550 0.004455
254 Si 2 2.001982 1.998448 -0.000429 0.003534
255 Si 2 2.001852 1.998382 -0.000235 0.003470
256 Si 2 2.000914 1.999550 -0.000464 0.001364
257 Si 2 2.001203 1.999012 -0.000215 0.002191
258 Si 2 2.001078 1.998772 0.000150 0.002305
259 Si 2 2.001316 1.999151 -0.000467 0.002165
260 Si 2 2.001289 1.998890 -0.000179 0.002399
261 Si 2 2.000661 1.999571 -0.000232 0.001090
262 Si 2 2.000867 1.999511 -0.000377 0.001356
263 Si 2 2.000911 1.998929 0.000160 0.001982
264 Si 2 2.000823 1.999332 -0.000155 0.001491
265 Si 2 2.000873 1.999171 -0.000044 0.001702
266 Si 2 2.001122 1.998541 0.000336 0.002581
267 Si 2 2.000825 1.999219 -0.000044 0.001606
268 Si 2 2.000997 1.999202 -0.000199 0.001795
269 Si 2 2.000802 1.999385 -0.000187 0.001417
270 Si 2 2.000829 1.999282 -0.000111 0.001547
271 Si 2 2.000641 1.999142 0.000217 0.001499
272 Si 2 2.000660 1.999519 -0.000179 0.001141
273 Si 2 2.001618 1.998397 -0.000015 0.003221
274 Si 2 2.001173 1.998487 0.000340 0.002686
275 Si 2 2.000795 1.999498 -0.000292 0.001297
276 Si 2 2.000966 1.999202 -0.000168 0.001764
277 Si 2 2.001725 1.998729 -0.000454 0.002996
278 Si 2 2.001393 1.998870 -0.000262 0.002523
279 Si 2 2.001006 1.999015 -0.000020 0.001991
280 Si 2 2.000960 1.999343 -0.000303 0.001618
281 Si 2 2.001393 1.998913 -0.000306 0.002481
282 Si 2 2.000903 1.998825 0.000272 0.002077
283 Si 2 2.001174 1.999281 -0.000455 0.001893
284 Si 2 2.001150 1.999106 -0.000257 0.002044
285 Si 2 2.001270 1.999087 -0.000356 0.002183
286 Si 2 2.001087 1.999342 -0.000429 0.001745
287 Si 2 2.000647 1.999084 0.000269 0.001564
288 Si 2 2.000885 1.999607 -0.000492 0.001278
289 Si 2 2.001240 1.999055 -0.000295 0.002185
290 Si 2 2.000762 1.999107 0.000131 0.001656
291 Si 2 2.000947 1.998882 0.000170 0.002065
292 Si 2 2.001196 1.998838 -0.000034 0.002358
293 Si 2 2.000985 1.999295 -0.000280 0.001690
294 Si 2 2.000876 1.999490 -0.000366 0.001386
295 Si 2 2.001042 1.998697 0.000261 0.002345
296 Si 2 2.000598 1.999523 -0.000121 0.001075
297 Si 2 2.000696 1.999293 0.000011 0.001403
298 Si 2 2.000695 1.999087 0.000218 0.001608
299 Si 2 2.000415 1.999726 -0.000141 0.000689
300 Si 2 2.000840 1.999295 -0.000135 0.001544
301 Si 2 2.000805 1.999460 -0.000265 0.001345
302 Si 2 2.000660 1.999640 -0.000300 0.001020
303 Si 2 2.000644 1.999302 0.000054 0.001343
304 Si 2 2.000558 1.999514 -0.000072 0.001044
305 Si 2 2.001435 1.998656 -0.000091 0.002779
306 Si 2 2.000785 1.998938 0.000276 0.001847
307 Si 2 2.000421 1.999644 -0.000065 0.000778
308 Si 2 2.000763 1.999239 -0.000003 0.001524
309 Si 2 2.001761 1.998689 -0.000450 0.003071
310 Si 2 2.001276 1.999077 -0.000354 0.002199
311 Si 2 2.000996 1.999066 -0.000062 0.001930
312 Si 2 2.000829 1.999351 -0.000180 0.001479
313 Si 2 2.001383 1.998903 -0.000287 0.002480
314 Si 2 2.000607 1.999209 0.000184 0.001399
315 Si 2 2.000830 1.999306 -0.000136 0.001524
316 Si 2 2.000974 1.999144 -0.000117 0.001830
317 Si 2 2.001548 1.998837 -0.000385 0.002711
318 Si 2 2.001055 1.999123 -0.000177 0.001932
319 Si 2 2.000701 1.999193 0.000106 0.001508
320 Si 2 2.000617 1.999632 -0.000249 0.000986
321 Si 2 2.001601 1.998661 -0.000262 0.002940
322 Si 2 2.000659 1.999221 0.000120 0.001437
323 Si 2 2.000729 1.999391 -0.000120 0.001338
324 Si 2 2.000999 1.999094 -0.000093 0.001905
325 Si 2 2.000910 1.999299 -0.000209 0.001611
326 Si 2 2.000828 1.999512 -0.000340 0.001316
327 Si 2 2.000978 1.998814 0.000208 0.002164
328 Si 2 2.000383 1.999825 -0.000207 0.000558
329 Si 2 2.000788 1.999253 -0.000041 0.001535
330 Si 2 2.000554 1.999122 0.000324 0.001433
331 Si 2 2.000380 1.999722 -0.000102 0.000657
332 Si 2 2.000733 1.999384 -0.000117 0.001350
333 Si 2 2.000865 1.999320 -0.000185 0.001545
334 Si 2 2.000596 1.999673 -0.000269 0.000923
335 Si 2 2.000555 1.999301 0.000143 0.001254
336 Si 2 2.000384 1.999738 -0.000122 0.000646
337 Si 2 2.001311 1.998833 -0.000143 0.002478
338 Si 2 2.000657 1.999024 0.000319 0.001633
339 Si 2 2.000365 1.999573 0.000062 0.000792
340 Si 2 2.000675 1.999318 0.000007 0.001356
341 Si 2 2.001696 1.998620 -0.000316 0.003076
342 Si 2 2.001281 1.999168 -0.000449 0.002114
343 Si 2 2.000944 1.999229 -0.000173 0.001715
344 Si 2 2.000654 1.999553 -0.000207 0.001101
345 Si 2 2.001392 1.998989 -0.000381 0.002404
346 Si 2 2.000485 1.999162 0.000353 0.001323
347 Si 2 2.000662 1.999251 0.000088 0.001411
348 Si 2 2.000834 1.999236 -0.000070 0.001598
349 Si 2 2.001476 1.998846 -0.000322 0.002630
350 Si 2 2.001230 1.999175 -0.000405 0.002055
351 Si 2 2.000692 1.999421 -0.000114 0.001271
352 Si 2 2.000215 1.999621 0.000163 0.000594
353 Si 2 2.001496 1.998910 -0.000406 0.002586
354 Si 2 2.000673 1.999072 0.000255 0.001601
355 Si 2 2.000787 1.999579 -0.000365 0.001208
356 Si 2 2.001260 1.998820 -0.000080 0.002439
357 Si 2 2.001034 1.999290 -0.000324 0.001744
358 Si 2 2.000738 1.999441 -0.000178 0.001297
359 Si 2 2.001195 1.998873 -0.000068 0.002322
360 Si 2 2.000867 1.999592 -0.000459 0.001275
361 Si 2 2.001045 1.999109 -0.000154 0.001936
362 Si 2 2.000612 1.998947 0.000441 0.001664
363 Si 2 2.000447 1.999805 -0.000252 0.000642
364 Si 2 2.001146 1.998965 -0.000112 0.002181
365 Si 2 2.001215 1.999106 -0.000321 0.002108
366 Si 2 2.000709 1.999451 -0.000161 0.001258
367 Si 2 2.000845 1.999003 0.000152 0.001842
368 Si 2 2.000747 1.999541 -0.000288 0.001206
369 Si 2 2.001529 1.998768 -0.000297 0.002760
370 Si 2 2.000648 1.998877 0.000476 0.001771
371 Si 2 2.000416 1.999675 -0.000092 0.000741
372 Si 2 2.001019 1.998799 0.000182 0.002220
373 Si 2 2.002170 1.998308 -0.000478 0.003862
374 Si 2 2.001488 1.998991 -0.000480 0.002497
375 Si 2 2.001384 1.998919 -0.000303 0.002466
376 Si 2 2.000700 1.999280 0.000020 0.001419
377 Si 2 2.001393 1.998924 -0.000317 0.002469
378 Si 2 2.000531 1.999028 0.000442 0.001503
379 Si 2 2.000548 1.999422 0.000030 0.001126
380 Si 2 2.001094 1.998938 -0.000032 0.002156
381 Si 2 2.001458 1.998901 -0.000358 0.002557
382 Si 2 2.001133 1.999297 -0.000430 0.001836
383 Si 2 2.000993 1.999133 -0.000126 0.001860
384 Si 2 2.000742 1.999688 -0.000429 0.001054
385 Si 2 2.002054 1.998645 -0.000699 0.003409
386 Si 2 2.000574 1.998272 0.001154 0.002302
387 Si 2 1.990382 1.986351 0.023267 0.004031
388 Si 2 2.000681 1.998134 0.001184 0.002547
389 Si 2 2.001687 1.999298 -0.000986 0.002389
390 Si 2 2.003195 2.000163 -0.003358 0.003032
391 Si 2 2.003556 2.000105 -0.003662 0.003451
392 Si 2 2.000451 1.998518 0.001031 0.001933
393 Si 2 2.001086 1.998493 0.000420 0.002593
394 Si 2 2.000527 1.999292 0.000181 0.001236
395 Si 2 2.000937 1.999354 -0.000291 0.001583
396 Si 2 2.000298 1.999527 0.000175 0.000770
397 Si 2 2.000892 1.999325 -0.000217 0.001566
398 Si 2 2.000672 1.999619 -0.000292 0.001053
399 Si 2 2.000988 1.999840 -0.000829 0.001148
400 Si 2 2.000765 1.999333 -0.000098 0.001433
401 Si 2 2.001618 1.998598 -0.000215 0.003020
402 Si 2 2.000731 1.999124 0.000144 0.001607
403 Si 2 2.000877 1.999189 -0.000066 0.001687
404 Si 2 2.000292 1.999604 0.000104 0.000688
405 Si 2 2.001509 1.998748 -0.000257 0.002761
406 Si 2 2.001458 1.999008 -0.000466 0.002450
407 Si 2 2.001089 1.999247 -0.000336 0.001842
408 Si 2 2.001231 1.999049 -0.000281 0.002182
409 Si 2 2.001104 1.998589 0.000307 0.002514
410 Si 2 2.001815 2.000051 -0.001867 0.001764
411 Si 2 2.002615 1.999544 -0.002159 0.003071
412 Si 2 2.000854 1.999431 -0.000285 0.001423
413 Si 2 2.001461 1.998690 -0.000152 0.002771
414 Si 2 2.003586 2.000150 -0.003736 0.003436
415 Si 2 2.001039 1.999194 -0.000233 0.001845
416 Si 2 2.002355 1.999993 -0.002348 0.002361
417 Si 2 2.001315 1.998520 0.000165 0.002794
418 Si 2 2.000408 1.999450 0.000142 0.000958
419 Si 2 2.001145 1.999112 -0.000257 0.002033
420 Si 2 2.000604 1.999344 0.000052 0.001260
421 Si 2 2.000991 1.999279 -0.000270 0.001712
422 Si 2 2.001088 1.999765 -0.000853 0.001322
423 Si 2 2.000905 1.999200 -0.000105 0.001705
424 Si 2 2.000668 1.999552 -0.000219 0.001116
425 Si 2 2.000780 1.999237 -0.000017 0.001542
426 Si 2 2.000227 1.999611 0.000161 0.000616
427 Si 2 2.000309 1.999391 0.000300 0.000918
428 Si 2 2.000185 1.999743 0.000072 0.000442
429 Si 2 2.000670 1.999629 -0.000299 0.001041
430 Si 2 2.000390 1.999894 -0.000284 0.000497
431 Si 2 2.000419 1.999662 -0.000081 0.000757
432 Si 2 2.000578 1.999506 -0.000084 0.001072
433 Si 2 2.001317 1.998777 -0.000094 0.002540
434 Si 2 2.000390 1.999470 0.000140 0.000921
435 Si 2 2.000444 1.999489 0.000067 0.000954
436 Si 2 2.000136 1.999723 0.000141 0.000413
437 Si 2 2.001371 1.998961 -0.000331 0.002410
438 Si 2 2.001067 1.999190 -0.000257 0.001877
439 Si 2 2.001085 1.999100 -0.000185 0.001985
440 Si 2 2.001016 1.999243 -0.000258 0.001773
441 Si 2 2.001194 1.999059 -0.000253 0.002135
442 Si 2 2.000463 1.999668 -0.000131 0.000796
443 Si 2 2.000976 1.999142 -0.000118 0.001834
444 Si 2 2.000436 1.999464 0.000100 0.000971
445 Si 2 2.001306 1.998838 -0.000144 0.002467
446 Si 2 2.001080 1.999046 -0.000126 0.002034
447 Si 2 2.000663 1.999409 -0.000072 0.001255
448 Si 2 2.000798 1.999552 -0.000349 0.001246
449 Si 2 2.001256 1.999113 -0.000370 0.002143
450 Si 2 2.000217 1.999842 -0.000059 0.000375
451 Si 2 2.000820 1.999305 -0.000125 0.001515
452 Si 2 2.000365 1.999611 0.000024 0.000753
453 Si 2 2.000804 1.999249 -0.000053 0.001555
454 Si 2 2.000377 1.999656 -0.000032 0.000721
455 Si 2 2.000816 1.999387 -0.000203 0.001429
456 Si 2 2.000640 1.999649 -0.000289 0.000991
457 Si 2 2.000742 1.999319 -0.000062 0.001423
458 Si 2 2.000061 1.999753 0.000187 0.000308
459 Si 2 2.000337 1.999738 -0.000075 0.000599
460 Si 2 2.000044 1.999879 0.000077 0.000165
461 Si 2 2.000734 1.999428 -0.000162 0.001306
462 Si 2 2.000360 1.999794 -0.000154 0.000567
463 Si 2 2.000299 1.999579 0.000122 0.000721
464 Si 2 2.000587 1.999530 -0.000117 0.001056
465 Si 2 2.001249 1.998913 -0.000162 0.002337
466 Si 2 2.000224 1.999473 0.000302 0.000751
467 Si 2 2.000430 1.999351 0.000219 0.001079
468 Si 2 2.000087 1.999624 0.000289 0.000463
469 Si 2 2.001547 1.998866 -0.000413 0.002681
470 Si 2 2.001111 1.999179 -0.000290 0.001932
471 Si 2 2.001099 1.999236 -0.000335 0.001863
472 Si 2 2.000720 1.999045 0.000235 0.001676
473 Si 2 2.001067 1.999283 -0.000349 0.001784
474 Si 2 2.000043 1.999802 0.000155 0.000241
475 Si 2 2.000821 1.999118 0.000061 0.001703
476 Si 2 2.000197 1.999448 0.000355 0.000749
477 Si 2 2.001305 1.999064 -0.000369 0.002240
478 Si 2 2.000762 1.999372 -0.000134 0.001389
479 Si 2 2.000825 1.999604 -0.000429 0.001220
480 Si 2 2.000760 1.999518 -0.000279 0.001242
481 Si 2 2.001430 1.998430 0.000140 0.003000
482 Si 2 2.000469 1.999746 -0.000214 0.000723
483 Si 2 2.002221 1.999895 -0.002116 0.002326
484 Si 2 2.001895 1.999920 -0.001815 0.001975
485 Si 2 2.001436 1.998722 -0.000158 0.002714
486 Si 2 2.000664 1.999464 -0.000129 0.001200
487 Si 2 2.003787 1.999866 -0.003653 0.003921
488 Si 2 2.002187 2.000119 -0.002305 0.002068
489 Si 2 2.000930 1.999183 -0.000113 0.001748
490 Si 2 2.000176 1.999577 0.000247 0.000600
491 Si 2 2.000651 1.999555 -0.000205 0.001096
492 Si 2 2.000533 1.999471 -0.000004 0.001062
493 Si 2 2.001227 1.998877 -0.000104 0.002349
494 Si 2 2.000430 1.999660 -0.000091 0.000770
495 Si 2 2.000920 1.999195 -0.000115 0.001725
496 Si 2 2.000867 1.999320 -0.000187 0.001547
497 Si 2 2.001489 1.998799 -0.000288 0.002689
498 Si 2 2.000150 1.999318 0.000532 0.000831
499 Si 2 2.000563 1.999349 0.000088 0.001213
500 Si 2 2.000297 1.999299 0.000404 0.000998
501 Si 2 2.001953 1.998515 -0.000468 0.003438
502 Si 2 2.001362 1.999133 -0.000496 0.002229
503 Si 2 2.001363 1.999135 -0.000498 0.002228
504 Si 2 2.001312 1.998990 -0.000302 0.002322
505 Si 2 2.001260 1.999090 -0.000350 0.002170
506 Si 2 1.999444 1.998854 0.001702 0.000590
507 Si 2 2.000362 1.998306 0.001332 0.002056
508 Si 2 1.999979 1.998476 0.001546 0.001503
509 Si 2 2.002208 1.998991 -0.001199 0.003216
510 Si 2 2.001617 1.999533 -0.001150 0.002083
511 Si 2 2.001870 1.999444 -0.001314 0.002426
512 Si 2 1.989721 1.986742 0.023537 0.002979
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.544 2.538 0.006 -0.082
2 Si 2 4.000 2.002 2.000 0.002 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.002 2.000 0.002 -0.002
5 Si 2 4.000 2.002 2.000 0.003 -0.002
6 Si 2 4.000 2.003 1.999 0.003 -0.002
7 Si 2 4.000 2.003 1.999 0.004 -0.002
8 Si 2 4.000 2.001 1.999 0.002 -0.000
9 Si 2 4.000 2.001 1.999 0.002 -0.000
10 Si 2 4.000 2.001 2.000 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.002 -0.000
12 Si 2 4.000 2.001 2.000 0.001 -0.000
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.001
15 Si 2 4.000 2.001 1.999 0.002 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.002 1.999 0.002 -0.001
19 Si 2 4.000 2.001 1.999 0.002 0.000
20 Si 2 4.000 2.001 1.999 0.001 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.002 1.999 0.004 -0.001
23 Si 2 4.000 2.002 1.999 0.003 -0.001
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.002 1.999 0.003 -0.001
26 Si 2 4.000 1.973 1.967 0.006 0.060
27 Si 2 4.000 2.001 1.998 0.003 0.001
28 Si 2 4.000 2.001 1.999 0.002 0.001
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.004 1.999 0.005 -0.003
31 Si 2 4.000 2.002 1.999 0.003 -0.001
32 Si 2 4.000 2.000 1.998 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.001 2.000 0.001 -0.001
35 Si 2 4.000 2.001 1.999 0.002 -0.000
36 Si 2 4.000 2.001 2.000 0.001 -0.000
37 Si 2 4.000 2.001 1.999 0.001 -0.000
38 Si 2 4.000 2.001 1.999 0.002 -0.001
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.001 1.999 0.001 0.000
41 Si 2 4.000 2.000 1.999 0.001 0.001
42 Si 2 4.000 2.001 2.000 0.001 -0.000
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.000 2.000 0.000 -0.000
45 Si 2 4.000 2.001 1.999 0.001 -0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 1.999 0.002 0.000
49 Si 2 4.000 2.001 1.999 0.002 -0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.000 2.000 0.001 -0.000
53 Si 2 4.000 2.001 1.999 0.002 -0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.001
55 Si 2 4.000 2.002 1.999 0.003 -0.001
56 Si 2 4.000 2.001 1.999 0.002 0.000
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.001 2.000 0.001 -0.001
59 Si 2 4.000 2.001 1.999 0.002 0.000
60 Si 2 4.000 2.001 1.999 0.001 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.002 1.999 0.003 -0.001
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.001 1.999 0.002 -0.000
69 Si 2 4.000 2.001 1.999 0.001 -0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.003 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.000 2.000 0.001 -0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.000
75 Si 2 4.000 2.001 1.999 0.001 -0.000
76 Si 2 4.000 2.000 2.000 0.001 0.000
77 Si 2 4.000 2.001 1.999 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.000
81 Si 2 4.000 2.001 1.999 0.002 -0.000
82 Si 2 4.000 2.001 2.000 0.001 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 2.000 0.001 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.002 1.999 0.003 -0.000
87 Si 2 4.000 2.002 1.999 0.003 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.001 2.000 0.001 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.001 1.999 0.001 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.000
95 Si 2 4.000 2.001 1.999 0.003 -0.000
96 Si 2 4.000 2.001 1.999 0.002 0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.001
98 Si 2 4.000 2.001 1.999 0.002 0.000
99 Si 2 4.000 2.001 1.998 0.003 0.001
100 Si 2 4.000 1.971 1.968 0.003 0.061
101 Si 2 4.000 2.003 1.999 0.003 -0.002
102 Si 2 4.000 2.002 1.999 0.003 -0.002
103 Si 2 4.000 2.003 1.999 0.005 -0.002
104 Si 2 4.000 2.001 1.999 0.002 0.001
105 Si 2 4.000 2.001 1.999 0.001 0.000
106 Si 2 4.000 2.001 2.000 0.001 -0.000
107 Si 2 4.000 2.001 1.999 0.001 0.000
108 Si 2 4.000 2.001 2.000 0.001 -0.000
109 Si 2 4.000 2.001 1.999 0.002 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.000
111 Si 2 4.000 2.002 1.999 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.002 0.000
113 Si 2 4.000 2.001 1.999 0.002 -0.000
114 Si 2 4.000 2.001 1.999 0.002 -0.001
115 Si 2 4.000 2.001 1.999 0.002 0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.002 1.999 0.003 -0.000
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.002 1.999 0.003 -0.001
120 Si 2 4.000 2.001 1.999 0.003 -0.000
121 Si 2 4.000 2.001 1.999 0.002 -0.000
122 Si 2 4.000 2.002 2.000 0.002 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.002
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.999 0.003 -0.001
127 Si 2 4.000 2.002 1.998 0.004 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.999 0.003 -0.001
130 Si 2 4.000 2.001 1.999 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.002 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.001 -0.000
137 Si 2 4.000 2.001 1.999 0.002 0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.000
139 Si 2 4.000 2.001 1.999 0.002 -0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 -0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.001
146 Si 2 4.000 2.002 1.999 0.003 -0.001
147 Si 2 4.000 2.001 1.999 0.003 -0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.002 1.998 0.004 -0.000
151 Si 2 4.000 2.002 1.999 0.003 -0.001
152 Si 2 4.000 2.001 1.999 0.002 -0.000
153 Si 2 4.000 2.002 1.998 0.003 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.000
157 Si 2 4.000 2.002 1.999 0.003 -0.001
158 Si 2 4.000 2.002 1.999 0.003 -0.000
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.002 -0.000
161 Si 2 4.000 2.001 1.999 0.003 0.000
162 Si 2 4.000 2.001 2.000 0.001 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.001
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.000
168 Si 2 4.000 2.001 1.999 0.001 -0.000
169 Si 2 4.000 2.001 1.999 0.001 -0.000
170 Si 2 4.000 2.001 1.999 0.002 -0.000
171 Si 2 4.000 2.001 2.000 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.001
174 Si 2 4.000 2.001 1.999 0.002 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.001 1.999 0.002 0.000
177 Si 2 4.000 2.002 1.999 0.003 -0.001
178 Si 2 4.000 2.001 1.999 0.002 -0.001
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.001 1.999 0.002 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.002 1.999 0.003 -0.000
183 Si 2 4.000 2.002 1.999 0.003 -0.001
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.001 1.999 0.002 -0.000
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.002 -0.001
190 Si 2 4.000 2.001 1.999 0.003 -0.000
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.001
194 Si 2 4.000 2.001 1.999 0.002 -0.001
195 Si 2 4.000 2.001 1.999 0.002 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.001
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.002 1.999 0.003 -0.000
200 Si 2 4.000 2.001 1.999 0.001 -0.000
201 Si 2 4.000 2.001 2.000 0.001 -0.000
202 Si 2 4.000 2.001 1.999 0.002 -0.000
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.000
206 Si 2 4.000 2.001 1.999 0.002 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.001 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 1.999 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.002 -0.000
212 Si 2 4.000 2.001 1.999 0.002 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.002 1.999 0.003 -0.000
215 Si 2 4.000 2.001 1.999 0.003 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.002 -0.001
218 Si 2 4.000 2.001 1.999 0.002 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.999 0.003 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.003 -0.000
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.002 1.999 0.003 -0.000
226 Si 2 4.000 2.001 1.999 0.002 -0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 1.999 0.002 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.001 1.999 0.002 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.000
238 Si 2 4.000 2.001 1.999 0.002 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.002 1.999 0.002 -0.001
242 Si 2 4.000 2.002 1.999 0.003 -0.001
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.001 1.999 0.002 -0.000
245 Si 2 4.000 2.002 1.998 0.004 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.002 1.999 0.003 -0.001
248 Si 2 4.000 2.001 1.999 0.002 -0.000
249 Si 2 4.000 2.002 1.999 0.003 -0.001
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 -0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.001
254 Si 2 4.000 2.002 1.999 0.003 -0.000
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.001 2.000 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.002 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.002 -0.000
265 Si 2 4.000 2.001 1.999 0.002 -0.000
266 Si 2 4.000 2.001 1.999 0.002 -0.000
267 Si 2 4.000 2.001 1.999 0.002 -0.000
268 Si 2 4.000 2.001 1.999 0.002 -0.000
269 Si 2 4.000 2.001 1.999 0.002 -0.000
270 Si 2 4.000 2.001 1.999 0.002 -0.000
271 Si 2 4.000 2.001 1.999 0.002 -0.000
272 Si 2 4.000 2.001 1.999 0.001 -0.000
273 Si 2 4.000 2.002 1.999 0.003 -0.000
274 Si 2 4.000 2.001 1.999 0.003 -0.000
275 Si 2 4.000 2.001 1.999 0.002 -0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.002 1.999 0.003 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 1.999 0.002 -0.000
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.001 1.999 0.002 -0.000
282 Si 2 4.000 2.001 1.999 0.002 -0.000
283 Si 2 4.000 2.001 1.999 0.002 -0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.000
285 Si 2 4.000 2.001 1.999 0.002 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.001 1.999 0.002 -0.001
288 Si 2 4.000 2.001 1.999 0.002 -0.001
289 Si 2 4.000 2.001 1.999 0.002 -0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 0.000
293 Si 2 4.000 2.001 1.999 0.002 -0.001
294 Si 2 4.000 2.001 1.999 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.001 1.999 0.001 -0.000
298 Si 2 4.000 2.001 1.999 0.002 -0.000
299 Si 2 4.000 2.000 2.000 0.001 -0.000
300 Si 2 4.000 2.001 1.999 0.001 0.000
301 Si 2 4.000 2.001 1.999 0.001 -0.000
302 Si 2 4.000 2.001 2.000 0.001 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.001 1.999 0.001 0.000
305 Si 2 4.000 2.001 1.999 0.002 -0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.001 1.999 0.001 -0.000
308 Si 2 4.000 2.001 1.999 0.002 0.000
309 Si 2 4.000 2.002 1.999 0.003 -0.000
310 Si 2 4.000 2.001 1.999 0.002 -0.000
311 Si 2 4.000 2.001 1.999 0.002 -0.000
312 Si 2 4.000 2.001 1.999 0.002 -0.000
313 Si 2 4.000 2.001 1.999 0.002 -0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.000
315 Si 2 4.000 2.001 1.999 0.002 -0.000
316 Si 2 4.000 2.001 1.999 0.002 0.000
317 Si 2 4.000 2.001 1.999 0.002 -0.001
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.001
320 Si 2 4.000 2.001 1.999 0.001 -0.000
321 Si 2 4.000 2.001 1.999 0.003 -0.000
322 Si 2 4.000 2.001 1.999 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.001 -0.000
324 Si 2 4.000 2.001 1.999 0.002 0.000
325 Si 2 4.000 2.001 1.999 0.002 -0.000
326 Si 2 4.000 2.001 1.999 0.001 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.000 2.000 0.001 -0.000
329 Si 2 4.000 2.001 1.999 0.001 -0.000
330 Si 2 4.000 2.001 1.999 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 -0.000
332 Si 2 4.000 2.001 1.999 0.001 0.000
333 Si 2 4.000 2.001 1.999 0.001 -0.000
334 Si 2 4.000 2.001 2.000 0.001 -0.000
335 Si 2 4.000 2.001 1.999 0.001 -0.000
336 Si 2 4.000 2.000 1.999 0.001 0.000
337 Si 2 4.000 2.001 1.999 0.002 -0.000
338 Si 2 4.000 2.001 1.999 0.002 -0.000
339 Si 2 4.000 2.001 1.999 0.001 -0.000
340 Si 2 4.000 2.001 1.999 0.002 0.000
341 Si 2 4.000 2.001 1.999 0.003 -0.000
342 Si 2 4.000 2.001 1.999 0.002 -0.000
343 Si 2 4.000 2.001 1.999 0.002 -0.000
344 Si 2 4.000 2.001 1.999 0.001 -0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.001 1.999 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.002 0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 2.000 0.001 -0.000
352 Si 2 4.000 2.001 1.999 0.001 0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.001 -0.000
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.001
358 Si 2 4.000 2.001 1.999 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.001
360 Si 2 4.000 2.001 1.999 0.002 -0.000
361 Si 2 4.000 2.001 1.999 0.002 -0.000
362 Si 2 4.000 2.001 1.999 0.002 -0.000
363 Si 2 4.000 2.001 2.000 0.001 -0.000
364 Si 2 4.000 2.001 1.999 0.002 -0.000
365 Si 2 4.000 2.001 1.999 0.002 -0.000
366 Si 2 4.000 2.001 1.999 0.001 -0.000
367 Si 2 4.000 2.001 1.999 0.002 -0.000
368 Si 2 4.000 2.001 1.999 0.001 -0.000
369 Si 2 4.000 2.001 1.999 0.002 -0.001
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.001 1.999 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.002 1.999 0.003 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 1.999 0.002 -0.001
376 Si 2 4.000 2.001 1.999 0.002 0.000
377 Si 2 4.000 2.001 1.999 0.002 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.000
379 Si 2 4.000 2.001 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.001 1.999 0.002 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.001 -0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.999 0.002 0.000
387 Si 2 4.000 1.971 1.968 0.004 0.061
388 Si 2 4.000 2.001 1.998 0.003 0.001
389 Si 2 4.000 2.002 1.999 0.002 -0.001
390 Si 2 4.000 2.003 2.000 0.003 -0.002
391 Si 2 4.000 2.003 1.999 0.003 -0.002
392 Si 2 4.000 2.001 1.999 0.002 0.001
393 Si 2 4.000 2.001 1.999 0.002 0.000
394 Si 2 4.000 2.001 1.999 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.002 0.000
396 Si 2 4.000 2.001 2.000 0.001 -0.000
397 Si 2 4.000 2.001 1.999 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.001
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.001 0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.001 1.999 0.002 0.000
404 Si 2 4.000 2.001 2.000 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 1.999 0.002 -0.001
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.001 1.999 0.002 0.000
410 Si 2 4.000 2.002 2.000 0.002 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.002 -0.001
413 Si 2 4.000 2.001 1.999 0.002 -0.000
414 Si 2 4.000 2.003 2.000 0.003 -0.002
415 Si 2 4.000 2.001 1.999 0.002 -0.001
416 Si 2 4.000 2.002 1.999 0.003 -0.001
417 Si 2 4.000 2.001 1.999 0.002 0.000
418 Si 2 4.000 2.001 2.000 0.001 -0.000
419 Si 2 4.000 2.001 1.999 0.002 -0.000
420 Si 2 4.000 2.001 1.999 0.001 -0.000
421 Si 2 4.000 2.001 1.999 0.002 -0.000
422 Si 2 4.000 2.001 2.000 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 -0.000
424 Si 2 4.000 2.001 1.999 0.001 0.000
425 Si 2 4.000 2.001 1.999 0.001 0.000
426 Si 2 4.000 2.000 2.000 0.001 -0.000
427 Si 2 4.000 2.000 1.999 0.001 0.000
428 Si 2 4.000 2.000 2.000 0.001 0.000
429 Si 2 4.000 2.001 2.000 0.001 -0.000
430 Si 2 4.000 2.001 2.000 0.001 -0.000
431 Si 2 4.000 2.001 2.000 0.001 -0.000
432 Si 2 4.000 2.000 1.999 0.001 0.000
433 Si 2 4.000 2.001 1.999 0.002 -0.000
434 Si 2 4.000 2.001 2.000 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.001 0.000
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.002 -0.000
438 Si 2 4.000 2.001 1.999 0.002 -0.000
439 Si 2 4.000 2.001 1.999 0.002 -0.000
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.001 1.999 0.002 0.000
442 Si 2 4.000 2.001 2.000 0.001 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.001 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.001 1.999 0.002 -0.001
447 Si 2 4.000 2.001 2.000 0.001 -0.000
448 Si 2 4.000 2.001 1.999 0.001 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.000 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.001 -0.000
452 Si 2 4.000 2.001 2.000 0.001 -0.000
453 Si 2 4.000 2.001 1.999 0.001 -0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.001 -0.000
456 Si 2 4.000 2.001 1.999 0.001 -0.000
457 Si 2 4.000 2.001 1.999 0.001 0.000
458 Si 2 4.000 2.000 2.000 0.001 -0.000
459 Si 2 4.000 2.000 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.001 -0.000
461 Si 2 4.000 2.001 2.000 0.001 -0.000
462 Si 2 4.000 2.000 2.000 0.001 -0.000
463 Si 2 4.000 2.000 2.000 0.001 -0.000
464 Si 2 4.000 2.000 1.999 0.001 0.000
465 Si 2 4.000 2.001 1.999 0.002 -0.000
466 Si 2 4.000 2.001 2.000 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.001 0.000
468 Si 2 4.000 2.001 1.999 0.001 -0.000
469 Si 2 4.000 2.001 1.999 0.002 -0.000
470 Si 2 4.000 2.001 1.999 0.002 -0.000
471 Si 2 4.000 2.001 1.999 0.002 -0.000
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.000 2.000 0.001 -0.000
475 Si 2 4.000 2.001 1.999 0.002 0.000
476 Si 2 4.000 2.001 1.999 0.001 0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 2.000 0.001 -0.000
479 Si 2 4.000 2.001 2.000 0.001 -0.000
480 Si 2 4.000 2.001 1.999 0.001 0.000
481 Si 2 4.000 2.001 1.999 0.002 0.000
482 Si 2 4.000 2.001 2.000 0.001 -0.000
483 Si 2 4.000 2.002 1.999 0.002 -0.001
484 Si 2 4.000 2.002 2.000 0.003 -0.002
485 Si 2 4.000 2.001 1.999 0.002 -0.000
486 Si 2 4.000 2.001 2.000 0.001 -0.001
487 Si 2 4.000 2.003 1.999 0.003 -0.002
488 Si 2 4.000 2.002 2.000 0.002 -0.001
489 Si 2 4.000 2.001 1.999 0.001 0.000
490 Si 2 4.000 2.001 2.000 0.001 -0.000
491 Si 2 4.000 2.001 1.999 0.001 -0.000
492 Si 2 4.000 2.001 2.000 0.001 -0.001
493 Si 2 4.000 2.001 1.999 0.002 -0.000
494 Si 2 4.000 2.001 2.000 0.001 -0.000
495 Si 2 4.000 2.001 1.999 0.002 -0.000
496 Si 2 4.000 2.001 1.999 0.002 0.000
497 Si 2 4.000 2.001 1.999 0.002 -0.000
498 Si 2 4.000 2.001 1.999 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 0.000
500 Si 2 4.000 2.001 1.999 0.002 -0.000
501 Si 2 4.000 2.001 1.999 0.003 -0.000
502 Si 2 4.000 2.001 1.999 0.002 -0.001
503 Si 2 4.000 2.001 1.999 0.002 -0.001
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.000 1.999 0.001 0.001
507 Si 2 4.000 2.000 1.998 0.002 0.001
508 Si 2 4.000 2.001 1.999 0.002 0.000
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 2.000 0.002 -0.001
511 Si 2 4.000 2.002 2.000 0.002 -0.001
512 Si 2 4.000 1.971 1.968 0.003 0.061
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 27.31891141 Y= -51.48328114 Z= -35.04118058 Total= 68.00540783
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27362380 -0.24641402 -0.23752561 -0.23750378
-0.23746267 -0.23702576 -0.23700583 -0.23496753
-0.22815236 -0.22813380 -0.22812165 -0.22756761
-0.22752003 -0.22751697 -0.22722071 -0.22720096
-0.22719227 -0.22717659 -0.22715609 -0.22339267
-0.21815959 -0.21815763 -0.21813838 -0.21798784
-0.21798095 -0.21797706 -0.21792327 -0.21493846
-0.20806664 -0.20803357 -0.20799871 -0.20777692
-0.20776166 -0.20585917 -0.19994054 -0.19991965
-0.19988131 -0.19899757 -0.19896648 -0.19895400
-0.19893704 -0.19893039 -0.19867786 -0.19866337
-0.19862630 -0.19850699 -0.19848566 -0.19846637
-0.19838591 -0.19835917 -0.19835558 -0.19828191
-0.19826181 -0.19820092 -0.19816799 -0.19813906
-0.19809932 -0.19431489 -0.19112584 -0.19107200
-0.19106246 -0.19069996 -0.19068977 -0.19068855
-0.19054162 -0.19009743 -0.19009005 -0.19007498
-0.19006918 -0.19006416 -0.19004498 -0.19003884
-0.19003245 -0.19001852 -0.19000424 -0.18998672
-0.18998449 -0.18996924 -0.18996771 -0.18995421
-0.18993210 -0.18178041 -0.17321210 -0.17317233
-0.17304976 -0.17263130 -0.17258540 -0.17254840
-0.17252890 -0.17250913 -0.17247584 -0.17238471
-0.17235146 -0.17059021 -0.16910180 -0.16902654
-0.16898143 -0.16774643 -0.16770967 -0.16770461
-0.16763871 -0.16757453 -0.16755687 -0.16753261
-0.16752206 -0.16750829 -0.16744653 -0.16743203
-0.16740812 -0.16731257 -0.16728675 -0.16727514
-0.16725060 -0.16723831 -0.16722174 -0.16716591
-0.16714810 -0.16309016 -0.16170252 -0.16165320
-0.16157423 -0.16116824 -0.16011335 -0.16007016
-0.16004188 -0.15976671 -0.15973847 -0.15718121
-0.15381469 -0.15379268 -0.15372939 -0.15288085
-0.15286399 -0.15246468 -0.15245082 -0.15242289
-0.15241078 -0.15239420 -0.15238316 -0.15230811
-0.15229798 -0.15227363 -0.15227153 -0.15225764
-0.15222463 -0.15192945 -0.15191821 -0.15190043
-0.15188423 -0.15186474 -0.15185512 -0.14949362
-0.14836675 -0.14831697 -0.14829726 -0.14783097
-0.14778583 -0.14777824 -0.14775167 -0.14772544
-0.14770538 -0.14768449 -0.14767857 -0.14762660
-0.14758670 -0.14757637 -0.14757363 -0.14756827
-0.14756037 -0.14753442 -0.14752897 -0.14749225
-0.14747472 -0.14745738 -0.14743449 -0.14388440
-0.14290179 -0.14282738 -0.14281995 -0.14235150
-0.14233516 -0.14226693 -0.14214671 -0.14211970
-0.14210142 -0.14208006 -0.14205159 -0.14190096
-0.14189397 -0.14187314 -0.14183459 -0.14181473
-0.14181057 -0.14179121 -0.14177357 -0.14174906
-0.14170910 -0.14169491 -0.14167056 -0.13519483
-0.13384583 -0.13381454 -0.13377962 -0.13339796
-0.13336942 -0.13334805 -0.13310476 -0.13309545
-0.13305031 -0.13301141 -0.13300251 -0.13290390
-0.13286387 -0.13285198 -0.13280867 -0.13279515
-0.13273437 -0.13272055 -0.13268956 -0.13267620
-0.13267231 -0.13266961 -0.13264192 -0.11373299
-0.11107527 -0.11107151 -0.11106589 -0.11065073
-0.11064001 -0.11062255 -0.11056174 -0.11055529
-0.11049302 -0.11048255 -0.11047287 -0.10132775
-0.09681223 -0.09667993 -0.09655474 -0.09591186
-0.09587950 -0.09414963 -0.09350537 -0.09343700
-0.09337444 -0.09281758 -0.09278611 -0.09276384
-0.09272427 -0.09270715 -0.09262840 -0.09258466
-0.09254675 -0.09252951 -0.09247693 -0.09242725
-0.09240799 -0.09239501 -0.09235311 -0.09228421
-0.09223453 -0.09220767 -0.09214985 -0.09213195
-0.09211355 -0.08975937 -0.08952398 -0.08943698
-0.08940425 -0.08932179 -0.08930575 -0.08926897
-0.08925427 -0.08923463 -0.08920815 -0.08918617
-0.08916558 -0.07657555 -0.07449572 -0.07448865
-0.07447755 -0.07383073 -0.07381769 -0.07380545
-0.07378315 -0.07376991 -0.07369298 -0.07368312
-0.07366351 -0.06653828 -0.06504545 -0.06502369
-0.06496405 -0.06233313 -0.06016469 -0.06009062
-0.06005650 -0.05794598 -0.05792136 -0.05791366
-0.05788487 -0.05787842 -0.05786558 -0.05770109
-0.05768396 -0.05734871 -0.05734648 -0.05730546
-0.05728925 -0.05726975 -0.05724842 -0.05723606
-0.05722698 -0.05717369 -0.05716155 -0.05713145
-0.05706963 -0.05285355 -0.05109365 -0.05106027
-0.05103593 -0.05000543 -0.04997790 -0.04996700
-0.04977965 -0.04977128 -0.04963015 -0.04961854
-0.04960832 -0.04959074 -0.04958206 -0.04955460
-0.04943797 -0.04941652 -0.04933333 -0.04932282
-0.04931481 -0.04929963 -0.04929782 -0.04927729
-0.04925856 -0.04570016 -0.04510150 -0.04508612
-0.04505370 -0.04317385 -0.04316795 -0.04316030
-0.04293173 -0.04291244 -0.04290588 -0.04289620
-0.04285378 -0.04284152 -0.04282780 -0.04282209
-0.04281579 -0.04274239 -0.04274004 -0.04268175
-0.04267238 -0.04266259 -0.04263220 -0.04262027
-0.04261699 -0.04240048 -0.04235254 -0.04233558
-0.04232314 -0.04231142 -0.04229136 -0.04228314
-0.04223848 -0.04218635 -0.04218081 -0.04216416
-0.04214926 -0.04214230 -0.04213513 -0.04212153
-0.04210168 -0.04206770 -0.04205886 -0.04204865
-0.04202916 -0.04201888 -0.04201053 -0.04199591
-0.04196145 -0.03032083 -0.02888700 -0.02888069
-0.02887034 -0.02807173 -0.02805878 -0.02753335
-0.02751546 -0.02749084 -0.02745799 -0.02744963
-0.02743230 -0.02738553 -0.02737961 -0.02736554
-0.02735465 -0.02732875 -0.02732356 -0.02714618
-0.02713180 -0.02712734 -0.02712079 -0.02710613
-0.02709197 -0.01969629 -0.01952532 -0.01951225
-0.01948637 -0.01941328 -0.01937363 -0.01113793
-0.01051392 -0.01049017 -0.01047155 -0.00971479
-0.00969922 -0.00969740 -0.00968276 -0.00967515
-0.00964906 -0.00963497 -0.00962680 -0.00412552
-0.00402653 -0.00401102 -0.00398109 -0.00285531
-0.00282736 -0.00281788 -0.00264274 -0.00219308
-0.00216770 -0.00216131 -0.00215243 -0.00214227
-0.00213720 -0.00210992 -0.00210000 -0.00209246
-0.00208176 -0.00206200 -0.00204713 -0.00204302
-0.00203583 -0.00202404 -0.00201219 0.02598287
0.02603886 0.02615800 0.03030849 0.03325922
0.03326683 0.03329649 0.03363230 0.03364750
0.03371547 0.03374617 0.03384558 0.03386350
0.03386890 0.03392210 0.03393714 0.03395279
0.03412799 0.03415806 0.03417143 0.03420016
0.03420268 0.03421160 0.03421359 0.03422063
0.03423273 0.03424661 0.03426068 0.03426213
0.03427956 0.03429769 0.03431365 0.03436522
0.03437169 0.03439574 0.03443671 0.03622592
0.03623891 0.03624551 0.03672107 0.03677736
0.03697854 0.03698762 0.03700102 0.03704225
0.03705030 0.03705129 0.03708907 0.03720037
0.03727909 0.03729347 0.03730134 0.03732496
0.03733357 0.03734806 0.03746218 0.03746866
0.03748732 0.03749751 0.03750161 0.04620409
0.04621286 0.04625283 0.04700563 0.04746687
0.04749205 0.04750746 0.04759581 0.04895133
0.04896099 0.04898243 0.05071240 0.05072899
0.05083393 0.05084068 0.05084553 0.05086253
0.05087345 0.05088303 0.05094219 0.05319643
0.05319991 0.05321784 0.05430973 0.05444939
0.05446522 0.05446999 0.05448070 0.05448934
0.05456209 0.05457099 0.05458922 0.05776340
0.05781277 0.05783971 0.06035793 0.06166225
0.06169848 0.06178360 0.06180058 0.06181703
0.06219694 0.06221033 0.06221643 0.06223782
0.06225522 0.06226855 0.06229669 0.06229949
0.06231940 0.06233427 0.06233928 0.06235010
0.06236032 0.06236562 0.06240258 0.06247597
0.06250175 0.06250917 0.06251960 0.06252008
0.06256253 0.06438661 0.06438866 0.06442894
0.06523933 0.06535405 0.06542013 0.06545053
0.06546804 0.06548803 0.06550097 0.06551886
0.06553594 0.06559429 0.06561867 0.06563303
0.06564416 0.06566441 0.06569208 0.06569746
0.06570809 0.06572393 0.06574234 0.06575055
0.06578394 0.06599838 0.06600185 0.06603890
0.06617426 0.06621369 0.06623783 0.06672309
0.06674421 0.06676750 0.06678500 0.06681468
0.06685692 0.06691228 0.06691628 0.06694243
0.06696117 0.06698314 0.06700767 0.06716145
0.06718125 0.06718968 0.06721893 0.06723336
0.06724864 0.06875792 0.06876211 0.06879781
0.06892886 0.06893773 0.06894821 0.06897178
0.06898374 0.06900398 0.06902361 0.06903058
0.06903645 0.06903948 0.06904186 0.06905008
0.06906055 0.06906467 0.06907051 0.06911283
0.06911650 0.06914751 0.06915434 0.06916693
0.06918118 0.08351033 0.08353491 0.08361644
0.08747517 0.08751419 0.08755475 0.08836404
0.08837986 0.08844216 0.09060696 0.09062580
0.09064798 0.09067052 0.09069776 0.09072882
0.09073816 0.09075155 0.09085867 0.09090769
0.09092255 0.09093157 0.09095498 0.09098448
0.09101797 0.09102685 0.09109814 0.09111369
0.09114849 0.09118242 0.09119578 0.09133582
0.09176364 0.09177277 0.09179088 0.09214098
0.09215388 0.09216111 0.09237749 0.09247676
0.09247956 0.09249596 0.09255815 0.09257061
0.09285412 0.09286380 0.09288043 0.09288764
0.09289868 0.09290504 0.09293238 0.09294418
0.09295142 0.09300690 0.09301098 0.09302371
0.09302889 0.09304036 0.09311762 0.09318651
0.09319502 0.09320095 0.09323862 0.09325676
0.09331247 0.09331897 0.09334262 0.09548902
0.09551101 0.09553997 0.09658335 0.09659059
0.09659958 0.09679195 0.09679653 0.09680328
0.09681498 0.09681705 0.09682471 0.09691064
0.09691400 0.09691966 0.09692556 0.09692827
0.09694405 0.09698160 0.09702687 0.09704188
0.09743119 0.09744043 0.09744541 0.09752562
0.09753853 0.09754817 0.09766787 0.09768173
0.09770822 0.09771592 0.09773060 0.09773483
0.09775026 0.09775712 0.09776466 0.10057187
0.10058351 0.10064184 0.10112899 0.10140973
0.10141888 0.10147403 0.10148787 0.10151939
0.10166130 0.10167126 0.10170502 0.10180063
0.10182103 0.10183566 0.10184851 0.10187969
0.10188590 0.10192643 0.10193630 0.10203996
0.10209622 0.10213826 0.10214902 0.10308909
0.10309277 0.10312032 0.10325888 0.10326415
0.10327497 0.10331866 0.10336004 0.10336408
0.10338222 0.10338329 0.10339422 0.10933947
0.10938509 0.10947034 0.11083517 0.11088452
0.11092424 0.11100682 0.11106478 0.11112088
0.11114413 0.11119578 0.11121336 0.11129129
0.11130308 0.11131661 0.11133094 0.11134206
0.11135856 0.11136928 0.11138018 0.11146017
0.11149025 0.11149444 0.11152598 0.11297975
0.11300924 0.11303389 0.11312788 0.11312841
0.11317286 0.11321323 0.11321754 0.11321910
0.11323079 0.11324036 0.11325174 0.11325960
0.11326418 0.11327905 0.11328564 0.11329295
0.11329676 0.11330340 0.11331366 0.11334607
0.11335182 0.11336326 0.11336920 0.12118930
0.12120377 0.12125764 0.12265228 0.12268124
0.12271852 0.12276725 0.12280438 0.12281249
0.12287227 0.12291808 0.12292597 0.12380099
0.12381242 0.12384238 0.12396056 0.12438169
0.12439536 0.12462316 0.12464647 0.12465088
0.12475812 0.12476752 0.12477447 0.12478174
0.12479382 0.12480414 0.12480780 0.12482838
0.12490109 0.12490673 0.12492182 0.12492684
0.12494982 0.12495680 0.12495717 0.13089859
0.13091478 0.13095269 0.13223281 0.13225312
0.13225761 0.13233254 0.13245580 0.13246211
0.13247095 0.13260950 0.13262293 0.13334754
0.13337309 0.13340348 0.13378714 0.13380053
0.13382124 0.13386536 0.13387828 0.13389468
0.13390504 0.13393860 0.13397358 0.13398273
0.13400991 0.13402293 0.13403392 0.13411912
0.13417606 0.13419871 0.13420880 0.13424456
0.13424646 0.13425516 0.13433336 0.13825576
0.13827622 0.13828833 0.13922602 0.13927957
0.13945500 0.13951278 0.13952258 0.13964164
0.13968742 0.13970211 0.13972505 0.13980208
0.13986131 0.13987158 0.13988002 0.13991189
0.13991856 0.13993106 0.14007411 0.14008244
0.14009601 0.14010918 0.14011122 0.14203642
0.14223755 0.14225133 0.14227412 0.14264119
0.14265370 0.14286561 0.14293609 0.14301100
0.14324317 0.14331216 0.14333158 0.14336054
0.14339965 0.14345894 0.14351602 0.14357150
0.14358649 0.14514281 0.14519989 0.14520704
0.14532304 0.14534667 0.14538493 0.14540274
0.14546868 0.14588282 0.14588766 0.14591608
0.14591741 0.14597567 0.14599192 0.14602353
0.14605155 0.14605597 0.14606930 0.14608001
0.14614898 0.14622497 0.14624458 0.14629847
0.14632205 0.14839705 0.14844858 0.14850546
0.14855992 0.14857599 0.14859808 0.14862528
0.14866691 0.16099321 0.16100121 0.16103848
0.16229354 0.16230183 0.16231875 0.16249826
0.16251619 0.16252746 0.16281299 0.16282547
0.16284964 0.16394739 0.16396208 0.16399691
0.16417518 0.16419839 0.16427541 0.16431185
0.16431999 0.16432500 0.16433630 0.16434563
0.16434884 0.16436071 0.16438093 0.16438444
0.16439063 0.18051347 0.18053236 0.18054367
0.18115211 0.18117895 0.18134626 0.18135187
0.18137524 0.18156024 0.18156611 0.18159129
0.18167543 0.19174229 0.19177856 0.19183847
0.21950473
Fermi Energy [eV] : 5.973028
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27343532 -0.24633965 -0.23745372 -0.23742831
-0.23738119 -0.23695470 -0.23692940 -0.23488846
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-0.19098696 -0.19063050 -0.19061856 -0.19060470
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-0.14183279 -0.14180829 -0.14177532 -0.14175301
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-0.14165102 -0.14163022 -0.14161098 -0.13513327
-0.13378088 -0.13375265 -0.13371532 -0.13333230
-0.13330166 -0.13328721 -0.13303992 -0.13303080
-0.13298937 -0.13295083 -0.13294064 -0.13284138
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-0.13267128 -0.13266403 -0.13262919 -0.13262095
-0.13261194 -0.13260524 -0.13258299 -0.11366989
-0.11101472 -0.11101332 -0.11100372 -0.11058373
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-0.11043139 -0.11042621 -0.11042079 -0.10125941
-0.09675061 -0.09662522 -0.09646467 -0.09584585
-0.09580110 -0.09409054 -0.09346075 -0.09337087
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-0.09265267 -0.09263706 -0.09257150 -0.09254043
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-0.08934342 -0.08925949 -0.08924206 -0.08921763
-0.08919367 -0.08916956 -0.08914794 -0.08913742
-0.08910416 -0.07651248 -0.07442846 -0.07442352
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-0.07371990 -0.07371238 -0.07362670 -0.07362320
-0.07361177 -0.06646195 -0.06493406 -0.06492022
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-0.04218505 -0.04211089 -0.04209761 -0.04207849
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-0.04203169 -0.04200729 -0.04197875 -0.04196949
-0.04195703 -0.04194694 -0.04194175 -0.04192459
-0.04190938 -0.03026260 -0.02883079 -0.02882564
-0.02879420 -0.02801132 -0.02799547 -0.02748604
-0.02746178 -0.02742867 -0.02740817 -0.02739875
-0.02737965 -0.02733370 -0.02732412 -0.02730947
-0.02730176 -0.02727614 -0.02725980 -0.02709681
-0.02708240 -0.02707229 -0.02706739 -0.02705021
-0.02703554 -0.01964260 -0.01947595 -0.01945147
-0.01943282 -0.01935832 -0.01931766 -0.01108037
-0.01044235 -0.01043952 -0.01039581 -0.00964582
-0.00964102 -0.00963340 -0.00963123 -0.00960321
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-0.00394679 -0.00393387 -0.00390428 -0.00276786
-0.00275301 -0.00274720 -0.00256808 -0.00211301
-0.00209357 -0.00208510 -0.00207962 -0.00207049
-0.00206090 -0.00205089 -0.00202888 -0.00201664
-0.00201039 -0.00200109 -0.00198918 -0.00198103
-0.00197625 -0.00196287 -0.00195355 0.02610788
0.02613475 0.02630142 0.03037179 0.03333211
0.03334608 0.03336303 0.03372334 0.03372983
0.03379656 0.03383410 0.03391066 0.03392742
0.03393314 0.03397489 0.03399611 0.03401261
0.03419320 0.03421496 0.03422782 0.03427213
0.03427930 0.03429694 0.03430320 0.03430914
0.03432081 0.03433211 0.03434162 0.03434657
0.03435537 0.03436308 0.03437531 0.03442261
0.03442386 0.03444580 0.03448382 0.03631630
0.03632131 0.03633426 0.03681480 0.03688483
0.03706595 0.03707397 0.03709192 0.03713315
0.03714873 0.03716287 0.03719050 0.03730294
0.03736804 0.03738731 0.03739446 0.03741601
0.03742579 0.03745240 0.03755452 0.03756886
0.03757737 0.03758172 0.03760130 0.04628109
0.04629462 0.04633431 0.04707468 0.04754138
0.04756473 0.04756616 0.04766354 0.04903178
0.04904407 0.04907631 0.05079431 0.05081970
0.05090903 0.05093302 0.05094755 0.05097187
0.05097614 0.05099444 0.05102458 0.05326407
0.05328704 0.05332047 0.05440044 0.05453452
0.05454213 0.05455357 0.05456884 0.05458846
0.05466343 0.05468080 0.05469026 0.05784535
0.05788165 0.05793867 0.06043259 0.06174751
0.06178568 0.06186110 0.06187762 0.06191377
0.06226353 0.06227582 0.06229043 0.06232372
0.06233339 0.06235388 0.06237809 0.06238302
0.06239439 0.06239898 0.06240154 0.06241754
0.06243760 0.06244603 0.06250554 0.06255169
0.06257605 0.06258357 0.06259513 0.06260378
0.06266018 0.06444922 0.06447584 0.06452052
0.06531431 0.06543007 0.06550364 0.06552389
0.06555129 0.06556189 0.06557957 0.06560441
0.06562736 0.06566820 0.06569079 0.06570646
0.06572810 0.06575275 0.06576392 0.06578400
0.06578943 0.06580559 0.06582182 0.06583982
0.06586634 0.06606801 0.06608664 0.06612743
0.06625383 0.06630384 0.06633902 0.06679848
0.06681864 0.06684551 0.06686344 0.06690773
0.06693935 0.06697914 0.06699669 0.06702817
0.06705167 0.06706426 0.06709486 0.06722865
0.06725327 0.06727377 0.06729845 0.06731706
0.06734151 0.06882867 0.06884785 0.06887677
0.06900597 0.06902522 0.06903689 0.06904744
0.06906215 0.06908927 0.06910429 0.06911255
0.06911809 0.06912104 0.06912392 0.06913445
0.06914142 0.06914924 0.06915649 0.06919286
0.06919710 0.06922063 0.06923278 0.06925116
0.06926649 0.08359170 0.08360784 0.08370163
0.08752164 0.08759749 0.08763155 0.08842250
0.08844945 0.08851295 0.09067947 0.09069882
0.09072576 0.09074845 0.09077220 0.09081376
0.09082067 0.09083554 0.09093318 0.09097652
0.09099583 0.09100296 0.09103450 0.09106637
0.09109628 0.09110573 0.09116176 0.09119839
0.09122545 0.09124991 0.09127159 0.09140373
0.09182986 0.09184184 0.09186934 0.09221889
0.09223287 0.09224030 0.09245220 0.09255382
0.09256201 0.09257941 0.09263512 0.09265525
0.09291881 0.09293408 0.09294875 0.09295080
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0.09302774 0.09307980 0.09308657 0.09309889
0.09310951 0.09311386 0.09319804 0.09324533
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0.09336953 0.09337272 0.09339262 0.09556018
0.09558201 0.09560902 0.09664945 0.09666106
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0.09701628 0.09706051 0.09710656 0.09712180
0.09750760 0.09751021 0.09751508 0.09760065
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0.09778517 0.09778667 0.09779443 0.09780929
0.09782305 0.09782533 0.09783399 0.10063618
0.10064751 0.10071963 0.10119480 0.10148285
0.10148700 0.10153499 0.10157489 0.10159540
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0.10187940 0.10190458 0.10190881 0.10193702
0.10194452 0.10200900 0.10201305 0.10210663
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0.10333406 0.10338288 0.10340843 0.10342941
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0.10945507 0.10953067 0.11089434 0.11094224
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0.11120730 0.11125342 0.11128078 0.11134009
0.11135866 0.11137397 0.11139234 0.11141074
0.11141915 0.11142631 0.11145656 0.11150448
0.11154755 0.11155686 0.11159403 0.11303771
0.11306445 0.11309756 0.11318856 0.11319340
0.11323627 0.11327587 0.11327860 0.11328517
0.11329467 0.11329502 0.11331913 0.11332223
0.11333158 0.11334555 0.11335355 0.11336304
0.11336408 0.11337234 0.11338616 0.11340493
0.11341489 0.11343412 0.11343678 0.12125135
0.12127132 0.12132429 0.12271939 0.12273509
0.12278411 0.12282188 0.12285870 0.12288212
0.12294165 0.12297473 0.12298354 0.12386400
0.12387351 0.12390383 0.12402492 0.12444938
0.12445437 0.12469234 0.12470677 0.12471232
0.12482155 0.12482930 0.12483946 0.12485114
0.12485294 0.12486500 0.12486955 0.12489099
0.12496231 0.12497014 0.12497965 0.12499562
0.12501208 0.12501559 0.12502372 0.13096644
0.13097225 0.13101784 0.13230146 0.13232276
0.13232681 0.13240095 0.13252501 0.13253122
0.13253255 0.13267244 0.13269221 0.13341027
0.13342650 0.13346889 0.13384280 0.13385519
0.13388375 0.13392014 0.13393647 0.13394922
0.13395887 0.13399832 0.13402321 0.13404179
0.13405937 0.13408337 0.13410180 0.13417247
0.13422558 0.13425326 0.13425680 0.13429858
0.13430042 0.13431143 0.13439161 0.13831283
0.13833115 0.13834622 0.13928252 0.13933780
0.13951492 0.13956493 0.13958488 0.13969540
0.13974101 0.13976389 0.13977585 0.13985368
0.13991899 0.13992420 0.13993502 0.13996629
0.13997968 0.13998964 0.14012377 0.14013641
0.14014510 0.14016614 0.14016939 0.14208256
0.14227955 0.14230207 0.14232101 0.14268633
0.14269353 0.14290767 0.14298723 0.14306329
0.14329349 0.14335469 0.14337941 0.14340747
0.14346018 0.14350153 0.14357083 0.14363045
0.14365449 0.14518728 0.14524346 0.14526226
0.14536440 0.14539670 0.14544415 0.14545604
0.14552972 0.14591635 0.14592793 0.14595186
0.14596485 0.14600754 0.14604094 0.14608388
0.14609342 0.14610779 0.14613132 0.14613620
0.14621945 0.14626211 0.14629004 0.14634978
0.14637237 0.14843850 0.14849643 0.14855257
0.14860035 0.14860119 0.14864101 0.14867904
0.14874070 0.16103777 0.16106565 0.16109076
0.16234165 0.16235542 0.16237516 0.16255093
0.16256276 0.16258084 0.16286244 0.16287791
0.16289424 0.16398675 0.16402120 0.16404167
0.16421749 0.16424631 0.16432583 0.16434514
0.16436157 0.16437432 0.16437883 0.16439557
0.16440675 0.16441951 0.16442304 0.16442736
0.16443579 0.18054870 0.18058035 0.18058290
0.18119861 0.18126538 0.18138359 0.18140286
0.18145017 0.18159421 0.18162111 0.18163521
0.18176008 0.19178332 0.19186486 0.19235463
Fermi Energy [eV] : 5.234236
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21501211 0.21605161 0.21609439 0.21616790
0.21633357 0.21695415 0.21981521 0.22021025
0.22027203 0.22033330 0.22035735 0.23298811
0.23487612 0.23495403 0.23496112 0.23546579
0.23548578 0.23650069 0.23763281 0.23766658
0.23769173 0.23793250 0.23794867 0.23811864
0.23816149 0.23818032 0.23828876 0.23830344
0.23833877 0.24421904 0.24829104 0.24836117
0.24838110 0.24939340 0.24944467 0.24946731
0.24959469 0.24963325 0.24975300 0.25000185
0.25004503 0.25008182 0.25011475 0.25012588
0.25013350 0.25017050 0.25017282 0.25020167
0.25020659 0.25022524 0.25023554 0.25024344
0.25025421 0.25026167 0.25028614 0.25029255
0.25033256 0.25256481 0.25271090 0.25273276
0.25274156 0.25278467 0.25280511 0.25986133
0.26257685 0.26260390 0.26269657 0.26485008
0.26491186 0.26529996 0.26532483 0.26534913
0.26580474 0.26584318 0.26585224 0.26593396
0.26595555 0.26598647 0.26600985 0.26603074
0.26607539 0.26629769 0.26630945 0.26632110
0.26632563 0.26633300 0.26637081 0.26637604
0.26691021 0.26692403 0.26693876 0.26712674
0.26749192 0.26753638 0.26759750 0.26760829
0.26765741 0.26770035 0.26773521 0.26775149
0.26778115 0.26778802 0.26780167 0.26781681
0.26783761 0.26787684 0.26788312 0.26789155
0.26789856 0.26792749 0.26795578 0.26798946
0.26799435 0.26803351 0.26803516 0.26804414
0.26806065 0.26806457 0.26807159 0.26810148
0.26813940 0.26816183 0.26816632 0.26819245
0.26820654 0.27334829 0.27516230 0.27518782
0.27521246 0.27645935 0.27649710 0.27650264
0.27656871 0.27675352 0.27676330 0.27685038
0.27685889 0.27687080 0.27690533 0.27693472
0.27693881 0.27696261 0.27696520 0.27700723
0.27701835 0.27703867 0.27705786 0.27708049
0.27712617 0.27862220 0.27915543 0.27918843
0.27924147 0.27985940 0.27991296 0.27994337
0.28007777 0.28010405 0.28011236 0.28013239
0.28014325 0.28016021 0.28017883 0.28022649
0.28032299 0.28035823 0.28038004 0.28041172
0.28043502 0.28044547 0.28045582 0.28047229
0.28051274 0.28292195 0.28293499 0.28295189
0.28341812 0.28377591 0.28378733 0.28403615
0.28404605 0.28407644 0.28415210 0.28416240
0.28417586 0.28418546 0.28419742 0.28421647
0.28422239 0.28423095 0.28425000 0.28426336
0.28426637 0.28427774 0.28428508 0.28429150
0.28431058 0.28433065 0.28436116 0.28436769
0.28437647 0.28441456 0.28445632 0.28448974
0.28449397 0.28450851 0.28451480 0.28453334
0.28454751 0.28770789 0.28773625 0.28779581
0.29333533 0.29414877 0.29422184 0.29422809
0.29468470 0.29469770 0.29509714 0.29513067
0.29514798 0.29530360 0.29531045 0.29532150
0.29533844 0.29534623 0.29535796 0.29542273
0.29542972 0.29545038 0.29566852 0.29569804
0.29570505 0.29570946 0.29573362 0.29575152
0.29899163 0.29904940 0.29908018 0.29910841
0.30009827 0.30013063 0.30016198 0.30019771
0.30021756 0.30034846 0.30036116 0.30038798
0.30040681 0.30043180 0.30046075 0.30060655
0.30061867 0.30063902 0.30065678 0.30068463
0.30071252 0.30072475 0.30074006 0.30074599
0.30341990 0.30356753 0.30358834 0.30361940
0.30521626 0.30525498 0.30526085 0.30551085
0.30553707 0.30555603 0.30562193 0.30563241
0.30650835 0.30662574 0.30663176 0.30663987
0.30703894 0.30705294 0.30707630 0.30720316
0.30721189 0.30728425 0.30729032 0.30729654
0.30730719 0.30731169 0.30731799 0.30735948
0.30736976 0.30737617 0.30738565 0.30740560
0.30748781 0.30751090 0.30751306 0.30755628
0.30815386 0.30816596 0.30817482 0.30868319
0.30869599 0.30890560 0.30892424 0.30893604
0.30916887 0.30918125 0.30922042 0.30936810
0.31056468 0.31059706 0.31061278 0.31097420
0.31098511 0.31099153 0.31111505 0.31114746
0.31115505 0.31118037 0.31118478 0.31121577
0.31122404 0.31124860 0.31126870 0.31132972
0.31137640 0.31138432 0.31140019 0.31142421
0.31149022 0.31150529 0.31152072 0.31154016
0.31628230 0.31629745 0.31632965 0.31668777
0.31704940 0.31706918 0.31707879 0.31725109
0.31756683 0.31757200 0.31757973 0.31759985
0.31760888 0.31761933 0.31763063 0.31765328
0.31767755 0.31769272 0.31785315 0.31785620
0.31788041 0.31790885 0.31797800 0.31803505
0.31805552 0.31807898 0.31884189 0.32217696
0.32220457 0.32224116 0.32332407 0.32334747
0.32335194 0.32336427 0.32337755 0.32338250
0.32342651 0.32343688 0.32347391 0.32350092
0.32350935 0.32354118 0.32356127 0.32608836
0.32668435 0.32670476 0.32672652 0.32786560
0.32787918 0.32789063 0.32798476 0.32798794
0.32800316 0.32800563 0.32801261 0.32801972
0.32805278 0.32806859 0.32819156 0.32820547
0.32821288 0.32822931 0.32823445 0.32823833
0.32824705 0.32825477 0.32827315 0.32922114
0.32922772 0.32924917 0.32941524 0.32944963
0.32949985 0.32950677 0.32951861 0.32956685
0.32957937 0.32958394 0.32958754 0.32963176
0.32966704 0.32967852 0.32968517 0.32969393
0.32972606 0.32974400 0.32975409 0.32977521
0.32978595 0.32979637 0.32980008 0.32982981
0.32984279 0.32984921 0.33006276 0.33009250
0.33009722 0.33034388 0.33036023 0.33038304
0.33044668 0.33045252 0.33048764 0.33696536
0.33702150 0.33702483 0.33769240 0.33780579
0.33784132 0.33793416 0.33794122 0.33800553
0.33815789 0.33816947 0.33820117 0.33821748
0.33825302 0.33826287 0.33827471 0.33833366
0.33837712 0.33842618 0.33844303 0.33845507
0.33856266 0.33859688 0.33862465 0.33870323
0.33944449 0.33945444 0.33947071 0.33978715
0.33980330 0.33980718 0.33994199 0.33994480
0.33995433 0.33995703 0.33997358 0.33998116
0.33999187 0.34000381 0.34008403 0.34009445
0.34013848 0.34014544 0.34015668 0.34023510
0.34024284 0.34024562 0.34029628 0.35086796
0.35090015 0.35091084 0.35119764 0.35147930
0.35149479 0.35152152 0.35153530 0.35155835
0.35162035 0.35164144 0.35166420 0.35422834
0.35424110 0.35426673 0.35464334 0.35468739
0.35471714 0.35476751 0.35478176 0.35479528
0.35482103 0.35484521 0.35488759 0.35626648
0.35679087 0.35680380 0.35683904 0.35743022
0.35745135 0.35762801 0.35763606 0.35765039
0.35774711 0.35777260 0.35780237 0.35785466
0.35787405 0.35790719 0.35801446 0.35802538
0.35803976 0.35810484 0.35811561 0.35818417
0.35819797 0.35823435 0.35827100 0.35862445
0.35947536 0.35951060 0.35952428 0.36019531
0.36023142 0.36024170 0.36025721 0.36028832
0.36031633 0.36033720 0.36038227 0.36045585
0.36047060 0.36048191 0.36048335 0.36052077
0.36052904 0.36054055 0.36055608 0.36065886
0.36067068 0.36078082 0.36079910 0.36080809
0.36081398 0.36082491 0.36084045 0.36084799
0.36085107 0.36304696 0.36306550 0.36308814
0.36332787 0.36362089 0.36362655 0.36363614
0.36364588 0.36365503 0.36373296 0.36374542
0.36374906 0.36389629 0.36389860 0.36390412
0.36390705 0.36391077 0.36392037 0.36392157
0.36392966 0.36393189 0.36398323 0.36399548
0.36400035 0.36538279 0.36548031 0.36552586
0.36554905 0.36565051 0.36567009 0.36568675
0.36569723 0.36571572 0.36571735 0.36574154
0.36575810 0.36579325 0.36580345 0.36584537
0.36585958 0.36587847 0.36588809 0.36591724
0.36592658 0.36593375 0.36593565 0.36594952
0.36596992 0.37135237 0.37137430 0.37138671
0.37174031 0.37174668 0.37181727 0.37183130
0.37184451 0.37187229 0.37190098 0.37191703
0.37200896 0.38237259 0.38288662 0.38292236
0.38293074 0.38380651 0.38381016 0.38382808
0.38386654 0.38387212 0.38394707 0.38395519
0.38399116 0.38475677 0.38476187 0.38478199
0.38510404 0.38514457 0.38515571 0.38516691
0.38521937 0.38523526 0.38527523 0.38528534
0.38529104 0.39314826 0.39343124 0.39343771
0.39344584 0.39496129 0.39497008 0.39497248
0.39497722 0.39498244 0.39498723 0.39499207
0.39499528 0.39505811 0.39506325 0.39506855
0.39507475 0.39507869 0.39508401 0.39510446
0.39511900 0.39520960 0.39521346 0.39521911
0.39526346 0.39648915 0.39650302 0.39651496
0.39727009 0.39727718 0.39728587 0.39775685
0.39776758 0.39777781 0.39783280 0.39784900
0.39786334 0.39786553 0.39787617 0.39788651
0.39798114 0.39799590 0.39800172 0.39803852
0.39805031 0.39808954 0.39810306 0.39811038
0.39820340 0.40298101 0.40424052 0.40425965
0.40426837 0.40632117 0.40634083 0.40636084
0.40678630 0.40681067 0.40682100 0.40699659
0.40704002 0.40704843 0.40706852 0.40707280
0.40709861 0.40715755 0.40724712 0.40727778
0.40733093 0.40735000 0.40737479 0.40739632
0.40740373 0.40742788 0.40744348 0.40746322
0.40746421 0.40746950 0.40747524 0.40753383
0.40753885 0.40755672 0.40756421 0.40757682
0.40760660 0.40763170 0.40778886 0.40780704
0.40782016 0.40812166 0.40812783 0.40816495
0.40817952 0.40819091 0.40824158 0.40825063
0.40827259 0.40940629 0.40943773 0.40947584
0.40955660 0.40957561 0.40963445 0.40966713
0.40967617 0.40968822 0.40970647 0.40972371
0.40972958 0.40974203 0.40975397 0.40976821
0.40981055 0.40981857 0.40984572 0.40985616
0.40987270 0.40991221 0.40994548 0.40995849
0.40997697 0.41080519 0.41087009 0.41087986
0.41091238 0.41092550 0.41093131 0.41096944
0.41097314 0.41097637 0.41102756 0.41106195
0.41107176 0.41111206 0.41112032 0.41113004
0.41113838 0.41114827 0.41115355 0.41115550
0.41116382 0.41122062 0.41123146 0.41123990
0.41125926 0.41462022 0.41463154 0.41470588
0.41529219 0.41530129 0.41531698 0.41535548
0.41538188 0.41543589 0.41544932 0.41545959
0.41546700 0.41549080 0.41549695 0.41555364
0.41556628 0.41560688 0.41561138 0.41566948
0.41567303 0.41570570 0.41572215 0.41574353
0.41576522 0.41762209 0.41764813 0.41769227
0.41778979 0.41779470 0.41782124 0.41782525
0.41785700 0.41786155 0.41787292 0.41788706
0.41789189 0.41790498 0.41791668 0.41792502
0.41793464 0.41794798 0.41795477 0.41798506
0.41802002 0.41802454 0.41804935 0.41805504
0.41810255 0.43324916 0.43380434 0.43383913
0.43385225 0.43431264 0.43431842 0.43432821
0.43434715 0.43436663 0.43439461 0.43440312
0.43442031 0.45043609 0.45044328 0.45102849
0.45103959 0.45107948 0.45171977 0.45173361
0.45175427 0.45183203 0.45184744 0.45186772
0.45201613 0.45382662 0.45385645 0.45387751
0.45393559 0.45396212 0.45399336 0.45405513
0.45405994 0.45406646 0.45409940 0.45411215
0.45420423 0.45481914 0.45588043 0.45588460
0.45590210 0.45591927 0.45594327 0.45631664
0.45636455 0.45637874 0.45638044 0.45680564
0.45681961 0.45682411 0.45701447 0.46502488
0.46506078 0.46507820 0.46624137 0.46691453
0.46692357 0.46696693 0.46697729 0.46699792
0.46701877 0.46702184 0.46706062 0.46763964
0.46764190 0.46767075 0.46767447 0.46768137
0.46769121 0.46771104 0.46772178 0.46773250
0.46773988 0.46775256 0.46776383 0.47137616
0.47139914 0.47145248 0.47169694 0.47188375
0.47191013 0.47193955 0.47198100 0.47200787
0.47208027 0.47208950 0.47211759 0.47225279
0.47226266 0.47227289 0.47228321 0.47232170
0.47233331 0.47234530 0.47235071 0.47236667
0.47238716 0.47242859 0.47245399 0.47481380
0.47483450 0.47484830 0.47588493 0.47589670
0.47590964 0.47592229 0.47592824 0.47601055
0.47602448 0.47603324 0.47611320 0.48250377
0.48253540 0.48254578 0.48386883 0.48522408
0.48523246 0.48524268 0.48542356 0.48543596
0.48545565 0.48546510 0.48547049 0.48564140
0.48565582 0.48566344 0.48568834 0.48570492
0.48576389 0.48577402 0.48580568 0.48583684
0.48584553 0.48586217 0.48592161 0.48648337
0.48650334 0.48683751 0.48685782 0.48687748
0.48694737 0.48695266 0.48695856 0.48700138
0.48702369 0.48703972 0.48715876 0.48718141
0.48719036 0.48720322 0.48721914 0.48754333
0.48755108 0.48756515 0.48844769 0.48846906
0.48852451 0.48871328 0.48874684 0.48875686
0.48877312 0.48877813 0.48898297 0.48926808
0.48941711 0.48944049 0.48945543 0.48951438
0.48952097 0.48952268 0.48953048 0.48954536
0.48954798 0.48955673 0.48958459 0.49138301
0.49138911 0.49139912 0.49232846 0.49234107
0.49237704 0.49237817 0.49239467 0.49241712
0.49259700 0.49281898 0.49284419 0.49285611
0.49310395 0.49314183 0.49320179 0.49321027
0.49321856 0.49323207 0.49325350 0.49326328
0.49328159 0.49329216 0.49330350 0.49341415
0.49360394 0.49361939 0.49366593 0.49377110
0.49378859 0.49381600 0.49382568 0.49383523
0.49384076 0.49384466 0.49385818 0.49386005
0.49386200 0.49387431 0.49388135 0.49388903
0.49389767 0.49390756 0.49392822 0.49393433
0.49394405 0.49398035 0.49399391 0.49494647
0.49496961 0.49498400 0.49499742 0.49504270
0.49504926 0.49506380 0.49506581 0.49511177
0.49511320 0.49513239 0.49515295 0.49676661
0.49780034 0.49781640 0.49783989 0.49792148
0.49793745 0.49794968 0.49795847 0.49796980
0.49798624 0.49799183 0.49800508 0.49810047
0.49841136 0.49843538 0.49846782 0.49866054
0.49870698 0.50069277 0.50073432 0.50254192
0.50313356 0.50315551 0.50317801 0.50339857
0.50341865 0.50360621 0.50362669 0.50363277
0.50364005 0.50365022 0.50365724 0.50367506
0.50368873 0.50374347 0.50374562 0.50375627
0.50377725 0.50378033 0.50379124 0.50379763
0.50383351 0.50383842 0.50385624 0.50530355
0.50530571 0.50530944 0.50537996 0.50565357
0.50565592 0.50566126 0.50568597 0.50569044
0.50569132 0.50569785 0.50570028 0.51374511
0.51384878 0.51386653 0.51390341 0.51391167
0.51392711 0.51456772 0.51462952 0.51467328
0.51470182 0.51479977 0.51483116 0.51486137
0.51486859 0.51488843 0.51491043 0.51499691
0.51501760 0.51502316 0.51507661 0.51508437
0.51509099 0.51510864 0.51512678 0.51515131
0.51515510 0.51517624 0.51519303 0.51519640
0.51575746 0.51593405 0.51594496 0.51595838
0.51598661 0.51601969 0.51602260 0.51603300
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3.40798894 3.40821000 3.40822929 3.40824162
3.40825581 3.40826493 3.40829985 3.40836343
3.40840910 3.40842162 3.40843944 3.40850164
3.40857960 3.40859974 3.40868791 3.40950186
3.40951270 3.40956337 3.40967654 3.40971016
3.40978441 3.40983920 3.40987507 3.41007178
3.41021557 3.41024665 3.41026871 3.41041422
3.41042934 3.41044413 3.41054320 3.41058464
3.41060587 3.41072562 3.41074573 3.41076469
3.41078876 3.41084574 3.41086940 3.41092185
3.41093335 3.41098888 3.41098959 3.41101643
3.41105183 3.41106037 3.41108690 3.41110658
3.41111789 3.41114107 3.41118219 3.41125051
3.41125371 3.41126572 3.41128369 3.41129276
3.41129836 3.41131338 3.41133367 3.41134909
3.41136326 3.41137090 3.41139315 3.41140195
3.41140795 3.41141352 3.41142095 3.41145015
3.41146102 3.41147412 3.41175187 3.41176085
3.41179385 3.41180507 3.41182735 3.41185893
3.41190854 3.41192510 3.41194652 3.41197348
3.41199496 3.41207811 3.41209961 3.41212435
3.41213460 3.41215391 3.41217761 3.41221430
3.41253609 3.41254452 3.41260375 3.41260497
3.41261281 3.41262655 3.41264568 3.41265266
3.41265605 3.41267276 3.41269840 3.41271182
3.41272774 3.41273456 3.41274928 3.41276310
3.41277496 3.41278559 3.41300252 3.41320724
3.41325927 3.41328610 3.41362788 3.41364943
3.41371049 3.41371116 3.41379068 3.41380630
3.41412036 3.41413505 3.41417469 3.41425749
3.41447878 3.41448640 3.41451115 3.41457836
3.41459180 3.41494789 3.41497624 3.41503089
3.41504529 3.41512910 3.41514819 3.41515525
3.41517195 3.41519062 3.41522329 3.41523772
3.41525264 3.41528830 3.41529697 3.41530256
3.41543331 3.41556701 3.41563824 3.41567360
3.41570180 3.41572139 3.41575921 3.41579352
3.41607786 3.41616852 3.41623433 3.41627569
3.41629179 3.41631821 3.41636289 3.41638539
3.41641721 3.41647634 3.41649736 3.41654528
3.41656083 3.41656864 3.41658101 3.41659638
3.41661479 3.41667033 3.41668960 3.41670129
3.41672404 3.41675494 3.41676910 3.41680094
3.41683844 3.41689052 3.41689681 3.41690740
3.41693916 3.41696463 3.41716595 3.41724024
3.41726743 3.41728851 3.41739656 3.41740644
3.41743986 3.41748516 3.41749349 3.41773663
3.41774348 3.41777516 3.41835387 3.41836628
3.41838179 3.41843517 3.41846508 3.41846820
3.41849755 3.41854846 3.41855841 3.41857378
3.41858685 3.41859225 3.41859845 3.41861139
3.41861594 3.41862015 3.41864539 3.41875465
3.41876549 3.41878863 3.41880404 3.41881563
3.41882481 3.41885989 3.41889256 3.41892240
3.41898096 3.41899294 3.41901477 3.41905365
3.41911325 3.41914569 3.41918073 3.41918385
3.41920620 3.41922145 3.41925392 3.41926541
3.41928031 3.41934600 3.41937038 3.41939040
3.41940905 3.41943955 3.41947117 3.41948496
3.41950556 3.41951349 3.41952612 3.41953151
3.41955318 3.41956132 3.41959576 3.41961235
3.41974935 3.41976921 3.41977717 3.41986120
3.41990396 3.41992712 3.41993583 3.41995960
3.42000071 3.42000908 3.42001765 3.42005890
3.42007896 3.42011503 3.42013211 3.42018240
3.42022416 3.42023320 3.42024752 3.42025183
3.42026292 3.42028754 3.42030861 3.42033647
3.42042157 3.42043017 3.42044870 3.42045952
3.42047811 3.42049009 3.42050841 3.42051570
3.42052872 3.42055902 3.42057248 3.42059347
3.42065427 3.42068725 3.42068885 3.42071348
3.42074138 3.42075022 3.42108961 3.42118381
3.42120893 3.42121485 3.42122032 3.42128073
3.42129868 3.42131105 3.42134611 3.42137107
3.42137679 3.42140448 3.42162678 3.42164593
3.42166029 3.42168019 3.42169688 3.42176514
3.42179954 3.42181499 3.42184833 3.42185551
3.42189537 3.42191142 3.42199773 3.42204953
3.42206621 3.42208735 3.42209566 3.42211645
3.42234361 3.42236245 3.42237107 3.42237726
3.42238475 3.42240335 3.42240853 3.42242289
3.42243119 3.42243328 3.42244751 3.42245151
3.42246483 3.42247783 3.42248506 3.42248939
3.42249255 3.42250355 3.42250778 3.42251560
3.42252226 3.42253218 3.42253883 3.42255009
3.42255893 3.42257141 3.42257666 3.42258039
3.42258339 3.42258848 3.42259531 3.42260877
3.42261086 3.42261992 3.42262937 3.42264946
3.42295211 3.42296083 3.42296618 3.42297731
3.42299008 3.42299739 3.42301833 3.42302845
3.42305637 3.42305963 3.42308182 3.42309134
3.42362881 3.42365640 3.42366689 3.42367296
3.42369517 3.42369964 3.47429051
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21451315 0.21614547 0.21623838 0.21626384
0.21644303 0.21645953 0.21987898 0.22033920
0.22035372 0.22040078 0.22041354 0.22043848
0.23321201 0.23507462 0.23507609 0.23510517
0.23561993 0.23563125 0.23663507 0.23779388
0.23782177 0.23783023 0.23808168 0.23809998
0.23828418 0.23828964 0.23830347 0.23844332
0.23845144 0.23846225 0.24435269 0.24846368
0.24847527 0.24852201 0.24953827 0.24955642
0.24956934 0.24974601 0.24978706 0.24985690
0.25018883 0.25020177 0.25021187 0.25022873
0.25029127 0.25029692 0.25030733 0.25031290
0.25032121 0.25032794 0.25033944 0.25034353
0.25034803 0.25035946 0.25038639 0.25039971
0.25041214 0.25045066 0.25269296 0.25285371
0.25286449 0.25286984 0.25292345 0.25294263
0.25997609 0.26269577 0.26277769 0.26283779
0.26496557 0.26507719 0.26543169 0.26544455
0.26549174 0.26593349 0.26595261 0.26601386
0.26604966 0.26606645 0.26609862 0.26613435
0.26615824 0.26619091 0.26641936 0.26642350
0.26642683 0.26643448 0.26645791 0.26647549
0.26648559 0.26702972 0.26704592 0.26706745
0.26723783 0.26764816 0.26768343 0.26772238
0.26773936 0.26775225 0.26779143 0.26783936
0.26787472 0.26789788 0.26791356 0.26791711
0.26793864 0.26797073 0.26798680 0.26798993
0.26800330 0.26801603 0.26804299 0.26807327
0.26810416 0.26812696 0.26814092 0.26814723
0.26815041 0.26815482 0.26815674 0.26820869
0.26823727 0.26824905 0.26826027 0.26827712
0.26828627 0.26831046 0.27345564 0.27526818
0.27531309 0.27534051 0.27658041 0.27659416
0.27662066 0.27667519 0.27686693 0.27688894
0.27695430 0.27697369 0.27697718 0.27703248
0.27704804 0.27705174 0.27705652 0.27708754
0.27709738 0.27712040 0.27713581 0.27717010
0.27719990 0.27721932 0.27872507 0.27925002
0.27932253 0.27934406 0.27997304 0.28001174
0.28003160 0.28017514 0.28021495 0.28023802
0.28024435 0.28025787 0.28026664 0.28028819
0.28030463 0.28042911 0.28046721 0.28047860
0.28050450 0.28053636 0.28053910 0.28054668
0.28058663 0.28059969 0.28302082 0.28304266
0.28306852 0.28352820 0.28389746 0.28390759
0.28414035 0.28414482 0.28419299 0.28426207
0.28426642 0.28427576 0.28430118 0.28430609
0.28432514 0.28434381 0.28434707 0.28436475
0.28437803 0.28438354 0.28439506 0.28440335
0.28440966 0.28442731 0.28444694 0.28446592
0.28448028 0.28448585 0.28452976 0.28455085
0.28457421 0.28459401 0.28461117 0.28463108
0.28464365 0.28466496 0.28781078 0.28785748
0.28786039 0.29346656 0.29430371 0.29434449
0.29435143 0.29481993 0.29484521 0.29523824
0.29525057 0.29525455 0.29542273 0.29544179
0.29544489 0.29545129 0.29546406 0.29546960
0.29554100 0.29555471 0.29557156 0.29580407
0.29581187 0.29581903 0.29582451 0.29584019
0.29584588 0.29911432 0.29915199 0.29919454
0.29922207 0.30021720 0.30026200 0.30029530
0.30030498 0.30031937 0.30048042 0.30048228
0.30048902 0.30054121 0.30054615 0.30056227
0.30073731 0.30073992 0.30074636 0.30077402
0.30080978 0.30081786 0.30083067 0.30084621
0.30085146 0.30351209 0.30366698 0.30370346
0.30371007 0.30531703 0.30533160 0.30534440
0.30561945 0.30562465 0.30563823 0.30570359
0.30572728 0.30659892 0.30671531 0.30672216
0.30675019 0.30714033 0.30715381 0.30715630
0.30729965 0.30731394 0.30738094 0.30738710
0.30740130 0.30740205 0.30741210 0.30742311
0.30745387 0.30746827 0.30747994 0.30749431
0.30751682 0.30758314 0.30760879 0.30762498
0.30765882 0.30824734 0.30826060 0.30827406
0.30877458 0.30879924 0.30899908 0.30902283
0.30903121 0.30926697 0.30927950 0.30929799
0.30945444 0.31068963 0.31070519 0.31072402
0.31110183 0.31110535 0.31111217 0.31125513
0.31126253 0.31127798 0.31130523 0.31131347
0.31132314 0.31134460 0.31136333 0.31138047
0.31147613 0.31148318 0.31149594 0.31150885
0.31151640 0.31160685 0.31162060 0.31162764
0.31164014 0.31637450 0.31639649 0.31642580
0.31678828 0.31714502 0.31716426 0.31717832
0.31736228 0.31767359 0.31768047 0.31768759
0.31769306 0.31770628 0.31773113 0.31773424
0.31774145 0.31777045 0.31778951 0.31793852
0.31796282 0.31799968 0.31803680 0.31812013
0.31812368 0.31813469 0.31815887 0.31891457
0.32227716 0.32230734 0.32231254 0.32343027
0.32345201 0.32346162 0.32347005 0.32347855
0.32348571 0.32349026 0.32350898 0.32357651
0.32359206 0.32360369 0.32360710 0.32362233
0.32618484 0.32677319 0.32680375 0.32682044
0.32795915 0.32796917 0.32798928 0.32807493
0.32808138 0.32809387 0.32809456 0.32810961
0.32812727 0.32815539 0.32816401 0.32827897
0.32828948 0.32830700 0.32831496 0.32832986
0.32834138 0.32834493 0.32835794 0.32837029
0.32931146 0.32932793 0.32934017 0.32954395
0.32955726 0.32959480 0.32961359 0.32963390
0.32964728 0.32967421 0.32967658 0.32969549
0.32975966 0.32977080 0.32978503 0.32979024
0.32979351 0.32981077 0.32983225 0.32984276
0.32985415 0.32987889 0.32988243 0.32989096
0.32992163 0.32992221 0.32994014 0.33014746
0.33017120 0.33017758 0.33043050 0.33044180
0.33045791 0.33052223 0.33054428 0.33055368
0.33708159 0.33710494 0.33711246 0.33778370
0.33792213 0.33796150 0.33802136 0.33805297
0.33809262 0.33823739 0.33827628 0.33831154
0.33832263 0.33836078 0.33836544 0.33839308
0.33840838 0.33844812 0.33851995 0.33852660
0.33855725 0.33867391 0.33868912 0.33872295
0.33876904 0.33952611 0.33953825 0.33955361
0.33987146 0.33987863 0.33989338 0.34002151
0.34003632 0.34004559 0.34005290 0.34005757
0.34006664 0.34008110 0.34009346 0.34016636
0.34017666 0.34022292 0.34023444 0.34023812
0.34031551 0.34032812 0.34033901 0.34038398
0.35098945 0.35099964 0.35101490 0.35130164
0.35160134 0.35161819 0.35162779 0.35163856
0.35166512 0.35174287 0.35175649 0.35176556
0.35430418 0.35432231 0.35432823 0.35484175
0.35485611 0.35486782 0.35487567 0.35488211
0.35493300 0.35494155 0.35494814 0.35496276
0.35637454 0.35689795 0.35691556 0.35693251
0.35754734 0.35757588 0.35774165 0.35774849
0.35775267 0.35785415 0.35788613 0.35790924
0.35796907 0.35798353 0.35801197 0.35812023
0.35813317 0.35814312 0.35821037 0.35822899
0.35829372 0.35830182 0.35832584 0.35836392
0.35871090 0.35957869 0.35959124 0.35960271
0.36029148 0.36030900 0.36032305 0.36037104
0.36038457 0.36040327 0.36041891 0.36045301
0.36055474 0.36056355 0.36057916 0.36058215
0.36059734 0.36059916 0.36061363 0.36061697
0.36071803 0.36075291 0.36087616 0.36089044
0.36089632 0.36090040 0.36090844 0.36091648
0.36092499 0.36093315 0.36314814 0.36316696
0.36318740 0.36342330 0.36372543 0.36373557
0.36373805 0.36375310 0.36376988 0.36383281
0.36384738 0.36386383 0.36399132 0.36400171
0.36400363 0.36401028 0.36401140 0.36402024
0.36402186 0.36402841 0.36403753 0.36409049
0.36409409 0.36410602 0.36548120 0.36561669
0.36562988 0.36563128 0.36578923 0.36579243
0.36580273 0.36580633 0.36581704 0.36582758
0.36583812 0.36584288 0.36589734 0.36591441
0.36593689 0.36597001 0.36599928 0.36600380
0.36600533 0.36601986 0.36602284 0.36602864
0.36604508 0.36605311 0.37144234 0.37145596
0.37148185 0.37183430 0.37185281 0.37191081
0.37193544 0.37194328 0.37197156 0.37197623
0.37200095 0.37210208 0.38244330 0.38301182
0.38302456 0.38304922 0.38388754 0.38389579
0.38392693 0.38393119 0.38393604 0.38404843
0.38408189 0.38409471 0.38483351 0.38484088
0.38487802 0.38518926 0.38521348 0.38524221
0.38527181 0.38531332 0.38531845 0.38535191
0.38541392 0.38542281 0.39324854 0.39352850
0.39354056 0.39354978 0.39506035 0.39506510
0.39507614 0.39507837 0.39508420 0.39508632
0.39508928 0.39509314 0.39516105 0.39516294
0.39516645 0.39517074 0.39517659 0.39518032
0.39520802 0.39521353 0.39530853 0.39531305
0.39531778 0.39536648 0.39657613 0.39658742
0.39659902 0.39735618 0.39736859 0.39737593
0.39784206 0.39785654 0.39785945 0.39791465
0.39792212 0.39794292 0.39795462 0.39796278
0.39797357 0.39806553 0.39807120 0.39808175
0.39811864 0.39812929 0.39817112 0.39818285
0.39818527 0.39828560 0.40306934 0.40432975
0.40434232 0.40436121 0.40640592 0.40643012
0.40646123 0.40687778 0.40690601 0.40691325
0.40707041 0.40711646 0.40714445 0.40715574
0.40716727 0.40717331 0.40724138 0.40733772
0.40736942 0.40741651 0.40743409 0.40746192
0.40747329 0.40749407 0.40750864 0.40752210
0.40753193 0.40754004 0.40754157 0.40755862
0.40760410 0.40763057 0.40763577 0.40764688
0.40765544 0.40769096 0.40771304 0.40786777
0.40788292 0.40789431 0.40819502 0.40820648
0.40823109 0.40825592 0.40826296 0.40831488
0.40832082 0.40834465 0.40948437 0.40951795
0.40955961 0.40964273 0.40966363 0.40972149
0.40975331 0.40977022 0.40978347 0.40980276
0.40981654 0.40982013 0.40982502 0.40983943
0.40984426 0.40990385 0.40990864 0.40993195
0.40994105 0.40995447 0.40999019 0.41002712
0.41003883 0.41005951 0.41090380 0.41096402
0.41099552 0.41101395 0.41102740 0.41104452
0.41106220 0.41106812 0.41108453 0.41114463
0.41116579 0.41118089 0.41121002 0.41121172
0.41122580 0.41123415 0.41124187 0.41125171
0.41125424 0.41126080 0.41129083 0.41130592
0.41131317 0.41132450 0.41469652 0.41471667
0.41479636 0.41538378 0.41539467 0.41540919
0.41544268 0.41547065 0.41551615 0.41552920
0.41554291 0.41555592 0.41557764 0.41559454
0.41563910 0.41566525 0.41567862 0.41569216
0.41576061 0.41576975 0.41578242 0.41579922
0.41581069 0.41583560 0.41768897 0.41772249
0.41777922 0.41784508 0.41788290 0.41790268
0.41791373 0.41792447 0.41793832 0.41795155
0.41795676 0.41796944 0.41799370 0.41800542
0.41802206 0.41802832 0.41804320 0.41805003
0.41808291 0.41808843 0.41812321 0.41814522
0.41816254 0.41819293 0.43334930 0.43390654
0.43394140 0.43394729 0.43442442 0.43442784
0.43442946 0.43445246 0.43445781 0.43447453
0.43448425 0.43449182 0.45051884 0.45055256
0.45111075 0.45113769 0.45116317 0.45179936
0.45181287 0.45182937 0.45191659 0.45192347
0.45194371 0.45209438 0.45392046 0.45392705
0.45395460 0.45404126 0.45405354 0.45406341
0.45412560 0.45412892 0.45415305 0.45418336
0.45419791 0.45426340 0.45490123 0.45595796
0.45596471 0.45598068 0.45600172 0.45601985
0.45639704 0.45644489 0.45645279 0.45646006
0.45688335 0.45689132 0.45690063 0.45708890
0.46513719 0.46515462 0.46519706 0.46633500
0.46701617 0.46703501 0.46706873 0.46709066
0.46709857 0.46710834 0.46713094 0.46716520
0.46774745 0.46775285 0.46775794 0.46776204
0.46776942 0.46778983 0.46779468 0.46780680
0.46781854 0.46782248 0.46783575 0.46784238
0.47146692 0.47149414 0.47155000 0.47178156
0.47198722 0.47200214 0.47202590 0.47207775
0.47210110 0.47217403 0.47219222 0.47220102
0.47235286 0.47236104 0.47238156 0.47238924
0.47240166 0.47241405 0.47242256 0.47243254
0.47246326 0.47248353 0.47250811 0.47253018
0.47490386 0.47493208 0.47494006 0.47598342
0.47599756 0.47600225 0.47601173 0.47601482
0.47610821 0.47611026 0.47611937 0.47620458
0.48260756 0.48262710 0.48265520 0.48396027
0.48532385 0.48533723 0.48536241 0.48552046
0.48553305 0.48553754 0.48555591 0.48557723
0.48573755 0.48574508 0.48575406 0.48577451
0.48578786 0.48586935 0.48587218 0.48589000
0.48592657 0.48593292 0.48594553 0.48601526
0.48656130 0.48659428 0.48692757 0.48693494
0.48694936 0.48701788 0.48702720 0.48705897
0.48708050 0.48709135 0.48712568 0.48724099
0.48725029 0.48726792 0.48727294 0.48727999
0.48762141 0.48763171 0.48766087 0.48853130
0.48855923 0.48862019 0.48879246 0.48883307
0.48884853 0.48887017 0.48887303 0.48906207
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1.92850269 1.92851186 1.92859501 1.92911767
1.92918638 1.92930624 1.95722306 1.95734547
1.95753697 1.95810960 1.95819916 1.95821141
1.95824101 1.95826336 1.95831416 1.95869858
1.95879355 1.95883626 1.95900999 1.95908790
1.95913411 1.95917920 1.95923356 1.95946372
3.14761807 3.33963937 3.35865127 3.35867670
3.35870750 3.35919562 3.35922054 3.36826583
3.37315105 3.37323448 3.37330714 3.37428220
3.37436179 3.37445708 3.37456946 3.37586941
3.37591466 3.37593304 3.37595054 3.37596348
3.37599917 3.37606356 3.37607626 3.37611592
3.37613021 3.37618601 3.37621317 3.38070676
3.38249738 3.38254552 3.38273583 3.38700473
3.38710059 3.38719040 3.38744565 3.39117492
3.39124333 3.39133469 3.39139818 3.39216498
3.39222217 3.39234594 3.39238659 3.39241272
3.39243342 3.39247617 3.39251191 3.39272405
3.39274759 3.39275436 3.39278361 3.39280767
3.39285234 3.39285665 3.39287737 3.39365914
3.39416078 3.39417505 3.39422819 3.39453130
3.39454306 3.39474602 3.39479405 3.39485251
3.39487564 3.39508216 3.39512043 3.39514048
3.39517939 3.39520577 3.39521262 3.39532118
3.39533401 3.39538412 3.39542935 3.39551774
3.39553869 3.39557501 3.39559476 3.39561772
3.39563139 3.39563999 3.39572653 3.39578605
3.39584636 3.39585553 3.39587424 3.39588594
3.39592155 3.39594166 3.39594835 3.39595788
3.39598641 3.39601964 3.39605497 3.39607265
3.39608318 3.39611131 3.39612187 3.39612749
3.39614569 3.39615977 3.39616301 3.39618233
3.39620547 3.39621162 3.39628944 3.39632871
3.39633929 3.39890814 3.39902288 3.39906645
3.39916451 3.39974747 3.39977709 3.39980860
3.39981745 3.39983733 3.39985380 3.39994018
3.39996843 3.40099441 3.40144270 3.40151717
3.40165782 3.40470061 3.40668164 3.40673033
3.40678375 3.40681327 3.40691989 3.40694668
3.40701674 3.40755014 3.40757432 3.40763942
3.40768092 3.40769067 3.40775004 3.40781162
3.40797068 3.40800870 3.40822838 3.40824772
3.40826480 3.40828038 3.40828441 3.40832220
3.40838059 3.40842887 3.40844296 3.40845925
3.40851580 3.40859993 3.40862003 3.40870731
3.40952462 3.40953125 3.40958896 3.40970216
3.40973030 3.40980283 3.40986201 3.40989600
3.41008893 3.41023323 3.41026649 3.41028983
3.41043411 3.41044734 3.41046504 3.41056047
3.41060498 3.41062974 3.41074001 3.41076348
3.41078418 3.41080557 3.41086663 3.41088807
3.41093610 3.41094471 3.41100402 3.41100752
3.41103650 3.41107010 3.41107800 3.41110262
3.41112345 3.41113700 3.41116181 3.41120053
3.41126738 3.41127060 3.41128158 3.41130179
3.41131007 3.41131736 3.41133434 3.41135674
3.41137450 3.41138003 3.41138861 3.41141266
3.41142397 3.41142910 3.41143431 3.41144133
3.41146879 3.41148150 3.41149602 3.41176710
3.41177869 3.41181280 3.41182193 3.41184606
3.41187615 3.41192678 3.41194384 3.41196479
3.41199164 3.41201368 3.41209735 3.41212178
3.41214136 3.41214835 3.41217415 3.41219850
3.41223741 3.41254894 3.41255845 3.41262007
3.41262231 3.41263067 3.41264766 3.41266167
3.41266931 3.41267516 3.41269152 3.41271645
3.41273271 3.41274717 3.41275691 3.41276952
3.41278248 3.41279791 3.41280730 3.41301886
3.41322969 3.41327549 3.41330603 3.41364670
3.41366586 3.41372822 3.41373036 3.41381184
3.41382641 3.41414351 3.41416439 3.41420182
3.41427507 3.41449685 3.41451193 3.41453768
3.41460048 3.41461826 3.41496498 3.41499294
3.41504958 3.41506410 3.41514754 3.41516741
3.41517464 3.41519077 3.41521030 3.41524430
3.41525752 3.41527120 3.41530862 3.41531589
3.41532164 3.41545177 3.41558547 3.41565563
3.41568772 3.41571928 3.41573868 3.41578194
3.41581267 3.41609451 3.41618445 3.41625217
3.41629161 3.41630977 3.41633554 3.41638154
3.41640520 3.41643554 3.41649411 3.41651139
3.41656198 3.41658109 3.41658811 3.41659885
3.41661658 3.41663203 3.41668578 3.41670742
3.41672248 3.41673998 3.41677389 3.41679318
3.41682244 3.41685276 3.41691069 3.41691661
3.41692360 3.41695987 3.41697856 3.41718374
3.41725917 3.41728769 3.41730949 3.41741297
3.41742559 3.41745867 3.41750438 3.41751433
3.41775888 3.41776286 3.41780453 3.41837024
3.41838322 3.41840089 3.41845350 3.41848124
3.41848419 3.41851872 3.41856271 3.41857587
3.41858866 3.41860334 3.41861207 3.41861598
3.41862715 3.41863353 3.41863652 3.41867101
3.41876940 3.41878635 3.41880527 3.41882672
3.41883698 3.41884685 3.41887926 3.41891281
3.41894341 3.41899782 3.41901054 3.41903376
3.41907198 3.41913273 3.41916074 3.41919673
3.41920328 3.41922711 3.41924057 3.41927136
3.41928287 3.41929942 3.41936251 3.41938595
3.41940812 3.41942729 3.41945813 3.41949047
3.41950222 3.41952448 3.41953111 3.41954562
3.41955203 3.41957352 3.41957692 3.41961211
3.41962976 3.41976500 3.41978743 3.41979311
3.41987644 3.41992063 3.41994137 3.41995356
3.41997954 3.42001618 3.42002282 3.42003764
3.42007950 3.42009785 3.42012688 3.42014558
3.42020035 3.42025375 3.42025520 3.42026687
3.42027563 3.42027874 3.42030573 3.42032530
3.42035709 3.42043631 3.42044147 3.42046429
3.42047084 3.42048928 3.42050424 3.42052744
3.42053143 3.42054977 3.42058516 3.42059629
3.42062347 3.42066975 3.42070050 3.42070625
3.42073816 3.42075791 3.42077216 3.42110558
3.42119913 3.42122526 3.42123185 3.42123938
3.42129808 3.42131802 3.42133415 3.42136246
3.42139310 3.42139698 3.42142168 3.42164396
3.42166265 3.42168007 3.42169772 3.42171719
3.42178539 3.42181716 3.42183386 3.42186714
3.42187312 3.42191461 3.42193007 3.42201527
3.42206703 3.42208399 3.42210453 3.42211144
3.42213652 3.42235739 3.42237719 3.42238493
3.42239728 3.42240104 3.42242046 3.42242601
3.42244251 3.42244640 3.42245056 3.42246653
3.42247139 3.42248153 3.42249506 3.42250001
3.42250642 3.42251013 3.42251763 3.42252843
3.42253443 3.42254314 3.42255177 3.42256020
3.42256853 3.42257463 3.42258965 3.42259731
3.42260113 3.42260511 3.42260820 3.42261831
3.42262418 3.42262727 3.42263886 3.42264987
3.42266778 3.42297353 3.42297969 3.42298696
3.42299813 3.42300934 3.42301625 3.42303712
3.42304832 3.42307736 3.42308551 3.42310268
3.42310840 3.42364614 3.42367265 3.42368689
3.42369495 3.42371562 3.42371902 3.47435921
HOMO - LUMO gap [eV] : -0.122251
HOMO - LUMO gap [eV] : 0.602964
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.059257989453727
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00001677 -2018.0602584973 -2.02E+03
2 OT DIIS 0.15E+00 2.4 0.00001152 -2018.0607298491 -4.71E-04
3 OT DIIS 0.15E+00 2.5 0.00000813 -2018.0611394704 -4.10E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78037872268601
Hartree energy: 2749.50138365427574
Exchange-correlation energy: -617.10791108384171
Total energy: -2018.06113947040012
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -2018.0611394704
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.2053644806
Ideal and single determinant S**2 : 0.750000 0.759249
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.487381 2.481837 0.030781 0.005544
2 Si 2 2.002914 1.999387 -0.002301 0.003527
3 Si 2 2.002464 1.999482 -0.001946 0.002982
4 Si 2 2.003127 1.999391 -0.002519 0.003736
5 Si 2 2.002945 2.000510 -0.003455 0.002434
6 Si 2 2.003497 1.999584 -0.003080 0.003913
7 Si 2 2.004130 1.999646 -0.003776 0.004484
8 Si 2 2.000808 1.998955 0.000237 0.001853
9 Si 2 2.000859 1.999352 -0.000212 0.001507
10 Si 2 2.000835 1.999032 0.000133 0.001803
11 Si 2 2.000546 1.999627 -0.000173 0.000919
12 Si 2 2.000996 1.999390 -0.000386 0.001606
13 Si 2 2.000220 1.999425 0.000355 0.000794
14 Si 2 2.001170 1.999154 -0.000323 0.002016
15 Si 2 2.001283 1.999189 -0.000472 0.002094
16 Si 2 2.000451 1.999188 0.000362 0.001263
17 Si 2 2.000947 1.999188 -0.000136 0.001759
18 Si 2 2.001074 1.998657 0.000269 0.002417
19 Si 2 2.000582 1.999365 0.000053 0.001218
20 Si 2 2.000935 1.999717 -0.000652 0.001217
21 Si 2 2.000996 1.998736 0.000268 0.002260
22 Si 2 2.002356 1.998212 -0.000568 0.004144
23 Si 2 2.001440 1.998874 -0.000314 0.002566
24 Si 2 2.000926 1.999266 -0.000192 0.001659
25 Si 2 2.002438 1.998509 -0.000947 0.003929
26 Si 2 1.990130 1.985429 0.024441 0.004701
27 Si 2 2.000367 1.998146 0.001488 0.002221
28 Si 2 2.000834 1.998667 0.000499 0.002167
29 Si 2 2.003816 1.999565 -0.003382 0.004251
30 Si 2 2.005808 1.998238 -0.004047 0.007570
31 Si 2 2.003014 1.998502 -0.001516 0.004512
32 Si 2 2.000607 1.998618 0.000775 0.001989
33 Si 2 2.001447 1.998906 -0.000354 0.002541
34 Si 2 2.001452 1.999119 -0.000571 0.002333
35 Si 2 2.001023 1.998694 0.000283 0.002329
36 Si 2 2.001201 1.999018 -0.000218 0.002183
37 Si 2 2.000492 1.999631 -0.000122 0.000861
38 Si 2 2.001150 1.998768 0.000081 0.002382
39 Si 2 2.001823 1.998646 -0.000469 0.003177
40 Si 2 2.000616 1.999051 0.000332 0.001565
41 Si 2 1.999875 1.999062 0.001063 0.000813
42 Si 2 2.000851 1.999516 -0.000367 0.001335
43 Si 2 2.000369 1.999542 0.000089 0.000828
44 Si 2 2.000596 1.999650 -0.000245 0.000946
45 Si 2 2.000053 1.999534 0.000413 0.000520
46 Si 2 2.000892 1.999345 -0.000237 0.001546
47 Si 2 2.001014 1.999261 -0.000275 0.001753
48 Si 2 2.000367 1.999275 0.000358 0.001091
49 Si 2 2.000621 1.999447 -0.000068 0.001173
50 Si 2 2.000639 1.999111 0.000250 0.001528
51 Si 2 2.000391 1.999082 0.000527 0.001309
52 Si 2 2.000563 1.999866 -0.000428 0.000697
53 Si 2 2.000771 1.998848 0.000381 0.001924
54 Si 2 2.001830 1.998588 -0.000418 0.003243
55 Si 2 2.001492 1.998794 -0.000285 0.002698
56 Si 2 2.000616 1.999241 0.000143 0.001375
57 Si 2 2.000953 1.998443 0.000604 0.002510
58 Si 2 2.001259 1.999020 -0.000279 0.002239
59 Si 2 2.000558 1.998802 0.000640 0.001757
60 Si 2 2.000906 1.999622 -0.000528 0.001284
61 Si 2 2.001377 1.998787 -0.000165 0.002590
62 Si 2 2.002577 1.998281 -0.000859 0.004296
63 Si 2 2.002188 1.998477 -0.000665 0.003711
64 Si 2 2.000881 1.999329 -0.000210 0.001552
65 Si 2 2.000686 1.998874 0.000440 0.001812
66 Si 2 2.001090 1.999584 -0.000674 0.001507
67 Si 2 2.001128 1.998666 0.000206 0.002462
68 Si 2 2.001623 1.998962 -0.000585 0.002660
69 Si 2 2.000504 1.999604 -0.000108 0.000900
70 Si 2 2.000915 1.998912 0.000172 0.002003
71 Si 2 2.001972 1.998514 -0.000486 0.003458
72 Si 2 2.000747 1.999152 0.000101 0.001595
73 Si 2 2.000039 1.999608 0.000354 0.000431
74 Si 2 2.000628 1.999729 -0.000358 0.000899
75 Si 2 2.000253 1.999567 0.000180 0.000686
76 Si 2 2.000503 1.999466 0.000031 0.001037
77 Si 2 2.000068 1.999587 0.000346 0.000481
78 Si 2 2.000915 1.999321 -0.000236 0.001595
79 Si 2 2.001102 1.999203 -0.000305 0.001899
80 Si 2 2.000248 1.999362 0.000390 0.000886
81 Si 2 2.000566 1.999399 0.000035 0.001167
82 Si 2 2.000730 1.999492 -0.000222 0.001238
83 Si 2 2.000295 1.999091 0.000614 0.001205
84 Si 2 2.000677 1.999828 -0.000505 0.000849
85 Si 2 2.000908 1.998893 0.000199 0.002016
86 Si 2 2.001809 1.998552 -0.000361 0.003257
87 Si 2 2.001319 1.998744 -0.000063 0.002575
88 Si 2 2.000609 1.999313 0.000078 0.001296
89 Si 2 2.001061 1.999115 -0.000177 0.001946
90 Si 2 2.000903 1.999219 -0.000122 0.001685
91 Si 2 2.000518 1.998469 0.001013 0.002048
92 Si 2 2.001069 1.999416 -0.000485 0.001652
93 Si 2 2.001411 1.998845 -0.000255 0.002566
94 Si 2 2.001981 1.998150 -0.000131 0.003830
95 Si 2 2.002205 1.998302 -0.000507 0.003903
96 Si 2 2.001191 1.999031 -0.000222 0.002161
97 Si 2 2.001323 1.998555 0.000122 0.002767
98 Si 2 2.000909 1.998429 0.000662 0.002480
99 Si 2 2.001348 1.997570 0.001082 0.003778
100 Si 2 1.993339 1.984942 0.021719 0.008396
101 Si 2 2.003159 2.000297 -0.003456 0.002862
102 Si 2 2.001686 1.999212 -0.000899 0.002474
103 Si 2 2.005304 1.998925 -0.004229 0.006379
104 Si 2 1.999962 1.998319 0.001719 0.001643
105 Si 2 1.999599 1.998926 0.001475 0.000672
106 Si 2 2.000788 1.999426 -0.000214 0.001361
107 Si 2 2.000421 1.999741 -0.000162 0.000679
108 Si 2 2.000872 1.999617 -0.000489 0.001255
109 Si 2 2.000550 1.999355 0.000095 0.001196
110 Si 2 2.001015 1.999468 -0.000484 0.001547
111 Si 2 2.001806 1.999225 -0.001031 0.002581
112 Si 2 2.000299 1.999348 0.000353 0.000951
113 Si 2 2.000666 1.999441 -0.000107 0.001225
114 Si 2 2.000897 1.998836 0.000267 0.002061
115 Si 2 2.000180 1.999406 0.000414 0.000774
116 Si 2 2.000669 1.999543 -0.000211 0.001126
117 Si 2 2.001507 1.998505 -0.000012 0.003003
118 Si 2 2.002136 1.998446 -0.000582 0.003690
119 Si 2 2.001520 1.998674 -0.000194 0.002847
120 Si 2 2.000688 1.999322 -0.000010 0.001367
121 Si 2 2.001209 1.998192 0.000599 0.003017
122 Si 2 2.002531 1.998994 -0.001525 0.003536
123 Si 2 2.000563 1.998844 0.000593 0.001719
124 Si 2 2.002426 1.999965 -0.002391 0.002460
125 Si 2 2.004463 1.999365 -0.003829 0.005098
126 Si 2 2.002859 1.997965 -0.000825 0.004894
127 Si 2 2.003032 1.997786 -0.000819 0.005246
128 Si 2 2.002448 1.999772 -0.002220 0.002676
129 Si 2 2.003354 1.997914 -0.001268 0.005440
130 Si 2 2.000953 1.999097 -0.000050 0.001856
131 Si 2 2.001550 1.998603 -0.000153 0.002947
132 Si 2 2.001252 1.999086 -0.000338 0.002167
133 Si 2 2.001777 1.998927 -0.000705 0.002850
134 Si 2 2.001221 1.999150 -0.000371 0.002070
135 Si 2 2.001388 1.998313 0.000298 0.003075
136 Si 2 2.001117 1.999130 -0.000246 0.001987
137 Si 2 2.001767 1.997975 0.000258 0.003792
138 Si 2 2.000598 1.999132 0.000270 0.001466
139 Si 2 2.000959 1.999440 -0.000399 0.001518
140 Si 2 2.000502 1.999550 -0.000051 0.000952
141 Si 2 2.001379 1.998981 -0.000360 0.002398
142 Si 2 2.000995 1.999148 -0.000142 0.001847
143 Si 2 2.000753 1.998959 0.000289 0.001794
144 Si 2 2.000939 1.999251 -0.000190 0.001688
145 Si 2 2.002069 1.998491 -0.000561 0.003578
146 Si 2 2.000584 1.998232 0.001184 0.002352
147 Si 2 2.001038 1.999086 -0.000123 0.001952
148 Si 2 2.000717 1.999560 -0.000276 0.001157
149 Si 2 2.002292 1.998346 -0.000638 0.003945
150 Si 2 2.001975 1.998436 -0.000411 0.003540
151 Si 2 2.001184 1.999128 -0.000312 0.002056
152 Si 2 2.001096 1.999200 -0.000296 0.001895
153 Si 2 2.002618 1.997380 0.000002 0.005239
154 Si 2 2.001127 1.998286 0.000586 0.002841
155 Si 2 2.001253 1.998957 -0.000210 0.002295
156 Si 2 2.000967 1.999454 -0.000421 0.001513
157 Si 2 2.003310 1.998298 -0.001608 0.005012
158 Si 2 2.002250 1.998409 -0.000660 0.003841
159 Si 2 2.001825 1.998562 -0.000387 0.003262
160 Si 2 2.001458 1.999175 -0.000633 0.002283
161 Si 2 2.001605 1.998148 0.000247 0.003457
162 Si 2 2.000759 1.999443 -0.000202 0.001317
163 Si 2 2.001511 1.998805 -0.000315 0.002706
164 Si 2 2.001154 1.999049 -0.000203 0.002105
165 Si 2 2.001321 1.999275 -0.000596 0.002046
166 Si 2 2.000951 1.999192 -0.000143 0.001759
167 Si 2 2.001635 1.998050 0.000315 0.003584
168 Si 2 2.001028 1.999226 -0.000254 0.001802
169 Si 2 2.001201 1.999173 -0.000375 0.002028
170 Si 2 2.000406 1.999489 0.000105 0.000916
171 Si 2 2.000673 1.999599 -0.000271 0.001074
172 Si 2 2.000263 1.999518 0.000219 0.000745
173 Si 2 2.001063 1.999481 -0.000544 0.001582
174 Si 2 2.000768 1.999350 -0.000118 0.001418
175 Si 2 2.000889 1.998943 0.000168 0.001946
176 Si 2 2.000704 1.999482 -0.000186 0.001222
177 Si 2 2.001529 1.998816 -0.000345 0.002713
178 Si 2 2.000417 1.999024 0.000559 0.001393
179 Si 2 2.000742 1.999267 -0.000009 0.001475
180 Si 2 2.000420 1.999641 -0.000061 0.000778
181 Si 2 2.001970 1.998690 -0.000660 0.003281
182 Si 2 2.001678 1.998602 -0.000280 0.003076
183 Si 2 2.001183 1.999022 -0.000205 0.002161
184 Si 2 2.000820 1.999304 -0.000125 0.001516
185 Si 2 2.002370 1.998425 -0.000794 0.003945
186 Si 2 2.000530 1.998861 0.000609 0.001670
187 Si 2 2.000846 1.998943 0.000210 0.001903
188 Si 2 2.000660 1.999432 -0.000092 0.001228
189 Si 2 2.002431 1.998524 -0.000955 0.003907
190 Si 2 2.002007 1.998465 -0.000472 0.003542
191 Si 2 2.001967 1.998353 -0.000320 0.003614
192 Si 2 2.001096 1.999217 -0.000313 0.001879
193 Si 2 2.001914 1.998740 -0.000653 0.003174
194 Si 2 2.000772 1.999478 -0.000250 0.001294
195 Si 2 2.001603 1.998609 -0.000212 0.002994
196 Si 2 2.001376 1.998658 -0.000034 0.002718
197 Si 2 2.001363 1.999024 -0.000387 0.002339
198 Si 2 2.001148 1.999043 -0.000191 0.002106
199 Si 2 2.001857 1.998041 0.000101 0.003816
200 Si 2 2.000890 1.999317 -0.000207 0.001573
201 Si 2 2.000956 1.999386 -0.000342 0.001569
202 Si 2 2.000310 1.999633 0.000057 0.000677
203 Si 2 2.000571 1.999665 -0.000236 0.000906
204 Si 2 2.000242 1.999590 0.000168 0.000653
205 Si 2 2.000993 1.999377 -0.000369 0.001616
206 Si 2 2.000830 1.999199 -0.000029 0.001631
207 Si 2 2.000886 1.998954 0.000160 0.001932
208 Si 2 2.000555 1.999489 -0.000044 0.001066
209 Si 2 2.001270 1.999218 -0.000488 0.002051
210 Si 2 2.000333 1.999238 0.000429 0.001095
211 Si 2 2.000637 1.999443 -0.000081 0.001194
212 Si 2 2.000371 1.999725 -0.000096 0.000646
213 Si 2 2.002002 1.998676 -0.000678 0.003326
214 Si 2 2.001722 1.998485 -0.000207 0.003237
215 Si 2 2.001058 1.999153 -0.000211 0.001906
216 Si 2 2.000777 1.999439 -0.000216 0.001339
217 Si 2 2.002183 1.998670 -0.000853 0.003513
218 Si 2 2.000875 1.998988 0.000137 0.001888
219 Si 2 2.000860 1.998871 0.000269 0.001989
220 Si 2 2.000707 1.999493 -0.000200 0.001214
221 Si 2 2.002477 1.998280 -0.000757 0.004197
222 Si 2 2.002192 1.998263 -0.000454 0.003929
223 Si 2 2.001932 1.998521 -0.000453 0.003411
224 Si 2 2.001233 1.999252 -0.000485 0.001982
225 Si 2 2.002630 1.997330 0.000040 0.005301
226 Si 2 2.000892 1.999279 -0.000171 0.001613
227 Si 2 2.001571 1.998919 -0.000490 0.002652
228 Si 2 2.001361 1.999032 -0.000393 0.002328
229 Si 2 2.002328 1.998687 -0.001015 0.003642
230 Si 2 2.001340 1.999131 -0.000471 0.002209
231 Si 2 2.001941 1.998166 -0.000108 0.003775
232 Si 2 2.001022 1.999172 -0.000194 0.001849
233 Si 2 2.001434 1.999053 -0.000488 0.002381
234 Si 2 2.000306 1.999339 0.000355 0.000968
235 Si 2 2.000624 1.999591 -0.000215 0.001033
236 Si 2 2.000259 1.999533 0.000208 0.000726
237 Si 2 2.001671 1.998834 -0.000504 0.002837
238 Si 2 2.000840 1.999178 -0.000018 0.001661
239 Si 2 2.001185 1.998965 -0.000150 0.002220
240 Si 2 2.000725 1.999163 0.000113 0.001562
241 Si 2 2.001578 1.999029 -0.000607 0.002549
242 Si 2 2.000308 1.998779 0.000912 0.001529
243 Si 2 2.000662 1.999471 -0.000133 0.001191
244 Si 2 2.000651 1.999645 -0.000296 0.001005
245 Si 2 2.002703 1.997956 -0.000659 0.004747
246 Si 2 2.001891 1.998400 -0.000291 0.003491
247 Si 2 2.001357 1.999103 -0.000459 0.002254
248 Si 2 2.001023 1.999308 -0.000331 0.001715
249 Si 2 2.002694 1.998258 -0.000952 0.004436
250 Si 2 2.001096 1.998227 0.000677 0.002870
251 Si 2 2.000868 1.999080 0.000052 0.001789
252 Si 2 2.000810 1.999462 -0.000272 0.001348
253 Si 2 2.003465 1.997502 -0.000967 0.005963
254 Si 2 2.002295 1.998275 -0.000571 0.004020
255 Si 2 2.002245 1.998314 -0.000560 0.003931
256 Si 2 2.001173 1.999026 -0.000199 0.002146
257 Si 2 2.001253 1.999029 -0.000282 0.002224
258 Si 2 2.001493 1.998915 -0.000408 0.002578
259 Si 2 2.001388 1.998961 -0.000349 0.002426
260 Si 2 2.001798 1.998583 -0.000381 0.003215
261 Si 2 2.000205 1.999723 0.000072 0.000482
262 Si 2 2.000691 1.999672 -0.000363 0.001019
263 Si 2 2.000915 1.998767 0.000318 0.002148
264 Si 2 2.001104 1.999427 -0.000531 0.001678
265 Si 2 2.000567 1.999467 -0.000035 0.001100
266 Si 2 2.001002 1.999054 -0.000057 0.001948
267 Si 2 2.000238 1.999325 0.000438 0.000913
268 Si 2 2.000934 1.999280 -0.000213 0.001654
269 Si 2 2.000175 1.999976 -0.000151 0.000199
270 Si 2 2.000367 1.999741 -0.000108 0.000626
271 Si 2 2.000394 1.999379 0.000227 0.001015
272 Si 2 2.000402 1.999683 -0.000086 0.000719
273 Si 2 2.000906 1.998992 0.000102 0.001914
274 Si 2 2.001022 1.998934 0.000044 0.002088
275 Si 2 2.000483 1.999736 -0.000219 0.000747
276 Si 2 2.000813 1.999291 -0.000104 0.001522
277 Si 2 2.001135 1.999189 -0.000324 0.001946
278 Si 2 2.001172 1.999049 -0.000221 0.002123
279 Si 2 2.000556 1.999600 -0.000156 0.000956
280 Si 2 2.000543 1.999365 0.000092 0.001178
281 Si 2 2.001585 1.998705 -0.000290 0.002880
282 Si 2 2.001232 1.998611 0.000157 0.002621
283 Si 2 2.000854 1.999364 -0.000218 0.001489
284 Si 2 2.001021 1.998818 0.000161 0.002203
285 Si 2 2.001253 1.998952 -0.000205 0.002301
286 Si 2 2.001503 1.999061 -0.000565 0.002442
287 Si 2 2.001140 1.999120 -0.000260 0.002020
288 Si 2 2.001071 1.999086 -0.000157 0.001986
289 Si 2 2.001092 1.999149 -0.000241 0.001943
290 Si 2 2.001151 1.999126 -0.000277 0.002024
291 Si 2 2.001349 1.998704 -0.000054 0.002645
292 Si 2 2.001590 1.998539 -0.000128 0.003051
293 Si 2 2.000252 1.999653 0.000095 0.000600
294 Si 2 2.000463 1.999729 -0.000192 0.000734
295 Si 2 2.001128 1.998589 0.000283 0.002539
296 Si 2 2.000568 1.999473 -0.000041 0.001094
297 Si 2 2.000130 1.999628 0.000242 0.000502
298 Si 2 2.000766 1.999375 -0.000141 0.001391
299 Si 2 2.000180 1.999772 0.000048 0.000409
300 Si 2 2.000639 1.999382 -0.000021 0.001258
301 Si 2 2.000043 2.000119 -0.000161 -0.000076
302 Si 2 2.000098 2.000001 -0.000099 0.000097
303 Si 2 2.000174 1.999602 0.000225 0.000572
304 Si 2 2.000169 1.999632 0.000199 0.000536
305 Si 2 2.000407 1.999055 0.000538 0.001352
306 Si 2 2.000802 1.999342 -0.000144 0.001460
307 Si 2 2.000269 1.999882 -0.000151 0.000386
308 Si 2 2.000636 1.999479 -0.000115 0.001156
309 Si 2 2.001081 1.999203 -0.000284 0.001877
310 Si 2 2.000950 1.999318 -0.000269 0.001632
311 Si 2 2.000524 1.999658 -0.000182 0.000866
312 Si 2 2.000273 1.999266 0.000460 0.001007
313 Si 2 2.001309 1.998731 -0.000040 0.002579
314 Si 2 2.001237 1.999155 -0.000392 0.002081
315 Si 2 2.000728 1.999401 -0.000129 0.001327
316 Si 2 2.000790 1.999057 0.000153 0.001733
317 Si 2 2.001492 1.998782 -0.000274 0.002710
318 Si 2 2.001444 1.998962 -0.000406 0.002483
319 Si 2 2.001209 1.999166 -0.000375 0.002043
320 Si 2 2.000701 1.999136 0.000163 0.001565
321 Si 2 2.001362 1.999034 -0.000396 0.002327
322 Si 2 2.000986 1.999306 -0.000291 0.001680
323 Si 2 2.001015 1.999303 -0.000318 0.001712
324 Si 2 2.001315 1.998866 -0.000181 0.002449
325 Si 2 2.000136 1.999421 0.000444 0.000715
326 Si 2 2.000344 1.999887 -0.000231 0.000457
327 Si 2 2.000865 1.998991 0.000144 0.001874
328 Si 2 2.000423 1.999757 -0.000180 0.000666
329 Si 2 2.000108 1.999789 0.000103 0.000319
330 Si 2 2.000639 1.999591 -0.000230 0.001047
331 Si 2 2.000100 1.999882 0.000017 0.000218
332 Si 2 2.000576 1.999488 -0.000063 0.001088
333 Si 2 2.000011 1.999887 0.000102 0.000124
334 Si 2 1.999993 2.000124 -0.000117 -0.000131
335 Si 2 2.000195 1.999742 0.000063 0.000452
336 Si 2 2.000080 1.999850 0.000070 0.000230
337 Si 2 2.000367 1.999481 0.000153 0.000886
338 Si 2 2.000685 1.999450 -0.000135 0.001235
339 Si 2 2.000211 1.999850 -0.000061 0.000361
340 Si 2 2.000502 1.999438 0.000060 0.001064
341 Si 2 2.001063 1.999021 -0.000084 0.002042
342 Si 2 2.000900 1.999335 -0.000235 0.001565
343 Si 2 2.000374 1.999793 -0.000167 0.000581
344 Si 2 2.000105 1.999524 0.000371 0.000581
345 Si 2 2.001317 1.998935 -0.000253 0.002382
346 Si 2 2.001075 1.999230 -0.000305 0.001845
347 Si 2 2.000601 1.999371 0.000027 0.001230
348 Si 2 2.000676 1.999124 0.000200 0.001553
349 Si 2 2.001390 1.998606 0.000004 0.002784
350 Si 2 2.001455 1.999014 -0.000468 0.002441
351 Si 2 2.001090 1.999289 -0.000379 0.001801
352 Si 2 2.000275 1.999314 0.000410 0.000961
353 Si 2 2.001284 1.999102 -0.000386 0.002182
354 Si 2 2.001011 1.999126 -0.000137 0.001886
355 Si 2 2.000887 1.999279 -0.000166 0.001608
356 Si 2 2.001323 1.998443 0.000234 0.002880
357 Si 2 2.000453 1.999212 0.000335 0.001242
358 Si 2 2.000397 1.999912 -0.000309 0.000485
359 Si 2 2.001229 1.998895 -0.000124 0.002333
360 Si 2 2.000655 1.999708 -0.000363 0.000948
361 Si 2 2.000412 1.999635 -0.000048 0.000777
362 Si 2 2.000610 1.999449 -0.000059 0.001160
363 Si 2 2.000056 1.999748 0.000196 0.000308
364 Si 2 2.000833 1.999306 -0.000140 0.001527
365 Si 2 2.000468 1.999610 -0.000078 0.000858
366 Si 2 2.000179 1.999904 -0.000083 0.000274
367 Si 2 2.000599 1.999427 -0.000026 0.001173
368 Si 2 2.000364 1.999843 -0.000207 0.000522
369 Si 2 2.000651 1.999347 0.000002 0.001304
370 Si 2 2.000607 1.999346 0.000047 0.001261
371 Si 2 2.000173 1.999899 -0.000071 0.000274
372 Si 2 2.000629 1.999093 0.000279 0.001536
373 Si 2 2.001537 1.998691 -0.000228 0.002846
374 Si 2 2.000988 1.999106 -0.000094 0.001882
375 Si 2 2.000835 1.999491 -0.000326 0.001344
376 Si 2 2.000147 1.999582 0.000270 0.000565
377 Si 2 2.001475 1.998884 -0.000359 0.002591
378 Si 2 2.001150 1.999051 -0.000202 0.002099
379 Si 2 2.000581 1.999712 -0.000293 0.000869
380 Si 2 2.000822 1.998921 0.000256 0.001901
381 Si 2 2.001464 1.998522 0.000014 0.002941
382 Si 2 2.001391 1.999111 -0.000501 0.002280
383 Si 2 2.001452 1.999083 -0.000535 0.002369
384 Si 2 2.000724 1.999594 -0.000318 0.001130
385 Si 2 2.002076 1.998632 -0.000708 0.003443
386 Si 2 2.000688 1.998620 0.000692 0.002068
387 Si 2 1.992931 1.985039 0.022030 0.007892
388 Si 2 2.001601 1.997482 0.000917 0.004120
389 Si 2 2.001259 1.999585 -0.000844 0.001674
390 Si 2 2.002575 2.000242 -0.002817 0.002332
391 Si 2 2.003802 2.000064 -0.003866 0.003738
392 Si 2 2.001305 1.998051 0.000644 0.003254
393 Si 2 2.000451 1.998715 0.000834 0.001737
394 Si 2 2.000647 1.999603 -0.000250 0.001044
395 Si 2 2.001025 1.999154 -0.000179 0.001871
396 Si 2 2.000588 1.999725 -0.000312 0.000863
397 Si 2 2.000383 1.999702 -0.000085 0.000682
398 Si 2 2.000363 1.999935 -0.000298 0.000428
399 Si 2 2.000803 2.000106 -0.000910 0.000697
400 Si 2 2.001045 1.999165 -0.000211 0.001880
401 Si 2 2.001160 1.998948 -0.000108 0.002212
402 Si 2 2.000672 1.999451 -0.000123 0.001221
403 Si 2 2.000876 1.999033 0.000091 0.001843
404 Si 2 2.000216 1.999554 0.000230 0.000663
405 Si 2 2.001191 1.998946 -0.000137 0.002246
406 Si 2 2.001305 1.999181 -0.000487 0.002124
407 Si 2 2.000646 1.999584 -0.000230 0.001062
408 Si 2 2.001180 1.998863 -0.000043 0.002317
409 Si 2 2.001687 1.997991 0.000322 0.003696
410 Si 2 2.002381 1.999882 -0.002263 0.002499
411 Si 2 2.002652 1.999406 -0.002058 0.003246
412 Si 2 2.000586 1.998881 0.000533 0.001705
413 Si 2 2.001932 1.998607 -0.000540 0.003325
414 Si 2 2.004046 1.999576 -0.003622 0.004469
415 Si 2 2.001643 1.999228 -0.000871 0.002415
416 Si 2 2.002817 1.999322 -0.002139 0.003494
417 Si 2 2.001329 1.998148 0.000522 0.003181
418 Si 2 2.000980 1.999433 -0.000413 0.001547
419 Si 2 2.001849 1.998610 -0.000459 0.003239
420 Si 2 2.001029 1.999122 -0.000151 0.001907
421 Si 2 2.000510 1.999682 -0.000192 0.000828
422 Si 2 2.000461 1.999561 -0.000022 0.000900
423 Si 2 2.001107 1.999268 -0.000375 0.001838
424 Si 2 2.001075 1.999261 -0.000336 0.001814
425 Si 2 2.000399 1.999543 0.000058 0.000856
426 Si 2 2.000330 1.999727 -0.000057 0.000603
427 Si 2 2.000700 1.999199 0.000102 0.001501
428 Si 2 2.000197 1.999812 -0.000010 0.000385
429 Si 2 2.000000 2.000045 -0.000045 -0.000044
430 Si 2 1.999945 2.000155 -0.000100 -0.000210
431 Si 2 2.000314 1.999945 -0.000260 0.000369
432 Si 2 2.000630 1.999350 0.000021 0.001280
433 Si 2 2.000685 1.999132 0.000183 0.001553
434 Si 2 2.000498 1.999727 -0.000225 0.000770
435 Si 2 2.000773 1.999461 -0.000234 0.001313
436 Si 2 2.000091 1.999806 0.000103 0.000285
437 Si 2 2.000920 1.999308 -0.000227 0.001612
438 Si 2 2.000867 1.999434 -0.000301 0.001433
439 Si 2 2.000611 1.999489 -0.000099 0.001122
440 Si 2 2.000831 1.999112 0.000056 0.001719
441 Si 2 2.001467 1.998845 -0.000312 0.002622
442 Si 2 2.001140 1.999439 -0.000578 0.001701
443 Si 2 2.001178 1.998905 -0.000083 0.002273
444 Si 2 2.000321 1.999184 0.000495 0.001138
445 Si 2 2.001599 1.998774 -0.000373 0.002824
446 Si 2 2.001626 1.998609 -0.000235 0.003017
447 Si 2 2.001272 1.999289 -0.000561 0.001982
448 Si 2 2.000961 1.998945 0.000094 0.002016
449 Si 2 2.001045 1.999102 -0.000147 0.001943
450 Si 2 2.000480 1.999621 -0.000102 0.000859
451 Si 2 2.001221 1.998865 -0.000086 0.002356
452 Si 2 2.000654 1.999294 0.000052 0.001360
453 Si 2 2.000394 1.999577 0.000029 0.000817
454 Si 2 2.000102 1.999577 0.000321 0.000525
455 Si 2 2.000993 1.999365 -0.000357 0.001628
456 Si 2 2.000980 1.999238 -0.000218 0.001743
457 Si 2 2.000171 1.999665 0.000164 0.000506
458 Si 2 2.000150 1.999906 -0.000056 0.000244
459 Si 2 2.000543 1.999686 -0.000229 0.000858
460 Si 2 2.000072 1.999975 -0.000048 0.000097
461 Si 2 2.000072 1.999975 -0.000047 0.000097
462 Si 2 1.999986 2.000173 -0.000159 -0.000188
463 Si 2 2.000209 1.999874 -0.000083 0.000334
464 Si 2 2.000672 1.999380 -0.000052 0.001293
465 Si 2 2.000480 1.999473 0.000046 0.001007
466 Si 2 2.000364 1.999799 -0.000163 0.000565
467 Si 2 2.000667 1.999407 -0.000074 0.001260
468 Si 2 2.000085 1.999649 0.000266 0.000436
469 Si 2 2.000992 1.999161 -0.000153 0.001831
470 Si 2 2.000805 1.999499 -0.000305 0.001306
471 Si 2 2.000496 1.999494 0.000009 0.001002
472 Si 2 2.000781 1.998846 0.000373 0.001935
473 Si 2 2.001149 1.999177 -0.000326 0.001972
474 Si 2 2.000645 1.999838 -0.000483 0.000808
475 Si 2 2.000989 1.999096 -0.000086 0.001893
476 Si 2 2.000249 1.999392 0.000358 0.000857
477 Si 2 2.001464 1.998910 -0.000374 0.002554
478 Si 2 2.001090 1.998985 -0.000075 0.002104
479 Si 2 2.001095 1.999339 -0.000433 0.001756
480 Si 2 2.001156 1.999045 -0.000201 0.002111
481 Si 2 2.000700 1.998420 0.000879 0.002280
482 Si 2 2.000681 1.999540 -0.000220 0.001141
483 Si 2 2.002760 1.999343 -0.002103 0.003417
484 Si 2 2.001873 1.999678 -0.001551 0.002195
485 Si 2 2.001046 1.999144 -0.000191 0.001902
486 Si 2 2.000510 1.999801 -0.000311 0.000709
487 Si 2 2.003541 2.000229 -0.003770 0.003312
488 Si 2 2.002479 1.999717 -0.002196 0.002761
489 Si 2 2.000408 1.999509 0.000083 0.000899
490 Si 2 2.000233 1.999788 -0.000021 0.000445
491 Si 2 2.000737 1.999283 -0.000020 0.001454
492 Si 2 2.000300 1.999730 -0.000029 0.000570
493 Si 2 2.000699 1.999370 -0.000069 0.001330
494 Si 2 2.000117 2.000269 -0.000386 -0.000152
495 Si 2 2.000814 1.999597 -0.000411 0.001217
496 Si 2 2.000733 1.999096 0.000172 0.001637
497 Si 2 2.000780 1.999329 -0.000109 0.001450
498 Si 2 2.000440 1.999831 -0.000271 0.000609
499 Si 2 2.000829 1.999395 -0.000224 0.001434
500 Si 2 2.000130 1.999527 0.000343 0.000603
501 Si 2 2.001553 1.998722 -0.000275 0.002832
502 Si 2 2.001084 1.999503 -0.000587 0.001581
503 Si 2 2.000777 1.999297 -0.000074 0.001480
504 Si 2 2.001161 1.999023 -0.000184 0.002138
505 Si 2 2.001498 1.998979 -0.000477 0.002519
506 Si 2 2.000169 1.999023 0.000809 0.001146
507 Si 2 2.000863 1.998070 0.001067 0.002793
508 Si 2 1.999563 1.998279 0.002158 0.001283
509 Si 2 2.002387 1.998650 -0.001037 0.003738
510 Si 2 2.001786 1.999358 -0.001144 0.002429
511 Si 2 2.002058 1.999129 -0.001187 0.002929
512 Si 2 1.991035 1.986181 0.022784 0.004855
# Total charge and spin 1025.000000 1024.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.544 2.537 0.007 -0.082
2 Si 2 4.000 2.003 2.000 0.003 -0.003
3 Si 2 4.000 2.002 1.999 0.003 -0.001
4 Si 2 4.000 2.003 1.999 0.003 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.003 1.999 0.004 -0.002
8 Si 2 4.000 2.001 1.999 0.002 0.000
9 Si 2 4.000 2.001 1.999 0.002 -0.000
10 Si 2 4.000 2.001 2.000 0.002 -0.001
11 Si 2 4.000 2.001 1.999 0.001 -0.000
12 Si 2 4.000 2.001 1.999 0.002 -0.000
13 Si 2 4.000 2.001 1.999 0.001 0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.000
15 Si 2 4.000 2.001 1.999 0.002 -0.000
16 Si 2 4.000 2.001 1.999 0.002 0.000
17 Si 2 4.000 2.001 1.999 0.002 -0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.001
19 Si 2 4.000 2.001 1.999 0.002 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.002 1.999 0.003 -0.001
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.002 0.000
25 Si 2 4.000 2.002 1.999 0.003 -0.001
26 Si 2 4.000 1.973 1.968 0.005 0.060
27 Si 2 4.000 2.001 1.998 0.003 0.001
28 Si 2 4.000 2.001 1.998 0.003 0.000
29 Si 2 4.000 2.003 1.999 0.004 -0.002
30 Si 2 4.000 2.005 1.998 0.006 -0.003
31 Si 2 4.000 2.003 1.999 0.004 -0.001
32 Si 2 4.000 2.001 1.998 0.002 0.001
33 Si 2 4.000 2.002 1.999 0.003 -0.000
34 Si 2 4.000 2.002 2.000 0.002 -0.001
35 Si 2 4.000 2.001 1.999 0.003 -0.000
36 Si 2 4.000 2.001 1.999 0.002 -0.000
37 Si 2 4.000 2.001 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.001
39 Si 2 4.000 2.002 1.999 0.003 -0.000
40 Si 2 4.000 2.001 1.999 0.002 0.000
41 Si 2 4.000 2.000 1.999 0.001 0.001
42 Si 2 4.000 2.001 2.000 0.001 -0.001
43 Si 2 4.000 2.001 2.000 0.001 -0.000
44 Si 2 4.000 2.001 2.000 0.001 -0.000
45 Si 2 4.000 2.000 2.000 0.001 0.000
46 Si 2 4.000 2.001 1.999 0.001 -0.000
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.000 1.999 0.001 0.001
49 Si 2 4.000 2.000 1.999 0.001 0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.001
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 2.000 0.001 -0.000
53 Si 2 4.000 2.001 1.999 0.002 0.000
54 Si 2 4.000 2.002 1.999 0.003 -0.001
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.001 1.999 0.002 0.001
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.001
59 Si 2 4.000 2.001 1.999 0.002 -0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 -0.000
62 Si 2 4.000 2.003 1.999 0.004 -0.001
63 Si 2 4.000 2.002 1.999 0.003 -0.001
64 Si 2 4.000 2.001 1.999 0.002 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 2.000 0.001 -0.001
67 Si 2 4.000 2.001 1.999 0.003 -0.000
68 Si 2 4.000 2.001 1.999 0.003 -0.000
69 Si 2 4.000 2.000 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.002 1.999 0.003 -0.000
72 Si 2 4.000 2.001 1.999 0.002 0.000
73 Si 2 4.000 2.000 2.000 0.001 0.000
74 Si 2 4.000 2.001 2.000 0.001 -0.001
75 Si 2 4.000 2.000 2.000 0.001 -0.000
76 Si 2 4.000 2.001 1.999 0.001 -0.000
77 Si 2 4.000 2.000 2.000 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.001 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.000 1.999 0.001 0.001
81 Si 2 4.000 2.000 1.999 0.001 0.000
82 Si 2 4.000 2.001 2.000 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 2.000 0.001 -0.000
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.002 1.999 0.003 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.001
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 2.000 0.002 -0.001
91 Si 2 4.000 2.001 1.999 0.003 -0.000
92 Si 2 4.000 2.001 1.999 0.002 -0.000
93 Si 2 4.000 2.001 1.999 0.002 -0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.001
96 Si 2 4.000 2.001 1.999 0.003 0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.001
98 Si 2 4.000 2.001 1.999 0.002 -0.000
99 Si 2 4.000 2.002 1.998 0.004 0.001
100 Si 2 4.000 1.974 1.967 0.007 0.060
101 Si 2 4.000 2.002 1.999 0.003 -0.002
102 Si 2 4.000 2.002 1.999 0.003 -0.001
103 Si 2 4.000 2.004 1.998 0.006 -0.002
104 Si 2 4.000 2.001 1.998 0.003 0.001
105 Si 2 4.000 2.000 1.999 0.001 0.001
106 Si 2 4.000 2.001 2.000 0.001 -0.001
107 Si 2 4.000 2.000 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.001 -0.000
109 Si 2 4.000 2.001 1.999 0.001 0.000
110 Si 2 4.000 2.001 2.000 0.001 -0.001
111 Si 2 4.000 2.002 1.999 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.002 0.000
113 Si 2 4.000 2.001 1.999 0.001 -0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.001 0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.000
117 Si 2 4.000 2.001 1.999 0.003 -0.000
118 Si 2 4.000 2.002 1.999 0.003 -0.001
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.002 0.000
121 Si 2 4.000 2.001 1.999 0.003 0.000
122 Si 2 4.000 2.003 1.999 0.004 -0.003
123 Si 2 4.000 2.001 1.999 0.003 0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.002
125 Si 2 4.000 2.003 1.999 0.005 -0.002
126 Si 2 4.000 2.003 1.998 0.004 -0.001
127 Si 2 4.000 2.003 1.998 0.004 -0.001
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.003 1.998 0.005 -0.001
130 Si 2 4.000 2.002 1.999 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.003 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.002 1.999 0.003 -0.001
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.002 1.999 0.003 -0.001
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.001 1.998 0.003 0.000
138 Si 2 4.000 2.001 1.999 0.002 -0.001
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 -0.000
145 Si 2 4.000 2.002 1.999 0.003 -0.001
146 Si 2 4.000 2.002 1.999 0.003 -0.001
147 Si 2 4.000 2.001 1.999 0.002 -0.000
148 Si 2 4.000 2.001 1.999 0.002 0.000
149 Si 2 4.000 2.002 1.999 0.003 -0.001
150 Si 2 4.000 2.002 1.999 0.003 -0.000
151 Si 2 4.000 2.001 1.999 0.002 -0.000
152 Si 2 4.000 2.001 1.999 0.002 0.000
153 Si 2 4.000 2.002 1.998 0.004 -0.000
154 Si 2 4.000 2.002 1.999 0.003 -0.001
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.001 1.999 0.002 0.000
157 Si 2 4.000 2.003 1.999 0.004 -0.002
158 Si 2 4.000 2.002 1.999 0.003 -0.000
159 Si 2 4.000 2.002 1.999 0.003 -0.001
160 Si 2 4.000 2.001 1.999 0.002 -0.000
161 Si 2 4.000 2.001 1.998 0.003 0.000
162 Si 2 4.000 2.001 2.000 0.001 -0.001
163 Si 2 4.000 2.002 1.999 0.003 -0.001
164 Si 2 4.000 2.001 1.999 0.002 0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.001
166 Si 2 4.000 2.001 1.999 0.002 -0.000
167 Si 2 4.000 2.002 1.999 0.003 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.001 2.000 0.001 -0.001
171 Si 2 4.000 2.001 2.000 0.001 -0.000
172 Si 2 4.000 2.000 1.999 0.001 0.000
173 Si 2 4.000 2.001 2.000 0.001 -0.001
174 Si 2 4.000 2.001 1.999 0.001 0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.001 1.999 0.001 0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.001
178 Si 2 4.000 2.001 1.999 0.002 -0.001
179 Si 2 4.000 2.001 1.999 0.002 -0.000
180 Si 2 4.000 2.000 1.999 0.001 0.000
181 Si 2 4.000 2.002 1.999 0.003 -0.001
182 Si 2 4.000 2.001 1.999 0.003 -0.000
183 Si 2 4.000 2.001 1.999 0.002 -0.000
184 Si 2 4.000 2.001 1.999 0.002 0.000
185 Si 2 4.000 2.002 1.999 0.003 -0.001
186 Si 2 4.000 2.001 1.999 0.002 -0.001
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.001 1.999 0.002 0.000
189 Si 2 4.000 2.002 1.999 0.003 -0.001
190 Si 2 4.000 2.002 1.999 0.003 -0.000
191 Si 2 4.000 2.002 1.999 0.003 -0.001
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.002 1.999 0.003 -0.001
194 Si 2 4.000 2.001 2.000 0.001 -0.001
195 Si 2 4.000 2.002 1.999 0.003 -0.001
196 Si 2 4.000 2.001 1.998 0.003 0.000
197 Si 2 4.000 2.002 1.999 0.002 -0.001
198 Si 2 4.000 2.001 1.999 0.002 -0.000
199 Si 2 4.000 2.002 1.998 0.003 -0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.001 -0.000
202 Si 2 4.000 2.001 2.000 0.001 -0.001
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.000 1.999 0.001 0.000
205 Si 2 4.000 2.001 2.000 0.001 -0.000
206 Si 2 4.000 2.001 1.999 0.001 0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.000 1.999 0.001 0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.001
210 Si 2 4.000 2.001 1.999 0.002 -0.001
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.000 1.999 0.001 0.000
213 Si 2 4.000 2.002 1.999 0.003 -0.001
214 Si 2 4.000 2.001 1.999 0.003 -0.000
215 Si 2 4.000 2.001 1.999 0.002 -0.000
216 Si 2 4.000 2.001 1.999 0.002 0.000
217 Si 2 4.000 2.002 1.999 0.003 -0.001
218 Si 2 4.000 2.002 1.999 0.002 -0.001
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.001 1.999 0.002 0.000
221 Si 2 4.000 2.002 1.999 0.004 -0.001
222 Si 2 4.000 2.002 1.999 0.003 -0.000
223 Si 2 4.000 2.002 1.999 0.003 -0.001
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.003 1.998 0.005 -0.000
226 Si 2 4.000 2.001 2.000 0.002 -0.001
227 Si 2 4.000 2.001 1.999 0.003 -0.000
228 Si 2 4.000 2.001 1.999 0.003 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.002 -0.000
231 Si 2 4.000 2.002 1.999 0.003 -0.001
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.001
234 Si 2 4.000 2.001 2.000 0.001 -0.001
235 Si 2 4.000 2.001 2.000 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.002 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.000
240 Si 2 4.000 2.001 1.999 0.002 0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.001
242 Si 2 4.000 2.002 1.999 0.002 -0.001
243 Si 2 4.000 2.001 1.999 0.001 -0.000
244 Si 2 4.000 2.001 1.999 0.002 0.000
245 Si 2 4.000 2.002 1.998 0.004 -0.001
246 Si 2 4.000 2.002 1.999 0.003 -0.000
247 Si 2 4.000 2.001 1.999 0.002 -0.000
248 Si 2 4.000 2.001 1.999 0.002 0.000
249 Si 2 4.000 2.002 1.999 0.004 -0.001
250 Si 2 4.000 2.002 1.999 0.004 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.001 1.999 0.002 0.000
253 Si 2 4.000 2.003 1.998 0.005 -0.001
254 Si 2 4.000 2.002 1.999 0.003 -0.000
255 Si 2 4.000 2.002 1.999 0.003 -0.001
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.001 1.999 0.002 -0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.001
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.002 1.999 0.003 -0.000
261 Si 2 4.000 2.001 1.999 0.001 -0.000
262 Si 2 4.000 2.001 1.999 0.001 -0.000
263 Si 2 4.000 2.002 1.999 0.002 -0.001
264 Si 2 4.000 2.001 1.999 0.002 -0.000
265 Si 2 4.000 2.001 1.999 0.001 -0.000
266 Si 2 4.000 2.001 1.999 0.002 -0.000
267 Si 2 4.000 2.000 1.999 0.001 0.000
268 Si 2 4.000 2.001 1.999 0.001 -0.000
269 Si 2 4.000 2.000 2.000 0.001 -0.000
270 Si 2 4.000 2.000 2.000 0.001 -0.000
271 Si 2 4.000 2.001 2.000 0.001 -0.000
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.001 1.999 0.002 -0.000
274 Si 2 4.000 2.001 1.999 0.002 -0.001
275 Si 2 4.000 2.000 1.999 0.001 0.000
276 Si 2 4.000 2.001 1.999 0.002 -0.000
277 Si 2 4.000 2.001 1.999 0.002 -0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 2.000 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.002 -0.000
281 Si 2 4.000 2.002 1.999 0.003 -0.000
282 Si 2 4.000 2.002 1.999 0.002 -0.001
283 Si 2 4.000 2.001 1.999 0.002 0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.000
285 Si 2 4.000 2.001 1.999 0.002 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.000
287 Si 2 4.000 2.001 1.999 0.002 -0.001
288 Si 2 4.000 2.001 1.999 0.002 -0.000
289 Si 2 4.000 2.001 1.999 0.002 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 -0.000
292 Si 2 4.000 2.001 1.999 0.003 -0.000
293 Si 2 4.000 2.001 1.999 0.001 -0.000
294 Si 2 4.000 2.001 2.000 0.001 -0.000
295 Si 2 4.000 2.002 1.999 0.003 -0.001
296 Si 2 4.000 2.001 2.000 0.001 -0.000
297 Si 2 4.000 2.000 2.000 0.001 0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 2.000 0.000 0.000
300 Si 2 4.000 2.000 1.999 0.001 0.000
301 Si 2 4.000 2.000 2.000 0.000 -0.000
302 Si 2 4.000 2.000 2.000 0.000 -0.000
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 0.000
305 Si 2 4.000 2.001 1.999 0.002 0.000
306 Si 2 4.000 2.001 1.999 0.002 -0.000
307 Si 2 4.000 2.000 2.000 0.001 0.000
308 Si 2 4.000 2.001 1.999 0.001 -0.000
309 Si 2 4.000 2.001 1.999 0.002 -0.000
310 Si 2 4.000 2.001 1.999 0.001 -0.000
311 Si 2 4.000 2.001 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.001 0.000
313 Si 2 4.000 2.001 1.999 0.002 -0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.001
315 Si 2 4.000 2.001 1.999 0.002 0.000
316 Si 2 4.000 2.001 1.999 0.002 0.000
317 Si 2 4.000 2.001 1.999 0.003 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.001
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.001 1.999 0.002 -0.000
322 Si 2 4.000 2.001 2.000 0.001 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.000
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.000 2.000 0.001 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.000 2.000 0.001 -0.000
329 Si 2 4.000 2.000 2.000 0.001 0.000
330 Si 2 4.000 2.001 2.000 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.000 -0.000
332 Si 2 4.000 2.000 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.000 0.000
334 Si 2 4.000 2.000 2.000 0.000 -0.000
335 Si 2 4.000 2.000 2.000 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.000 0.000
337 Si 2 4.000 2.001 2.000 0.001 -0.000
338 Si 2 4.000 2.001 2.000 0.001 -0.000
339 Si 2 4.000 2.000 2.000 0.001 0.000
340 Si 2 4.000 2.001 1.999 0.001 0.000
341 Si 2 4.000 2.001 1.999 0.002 -0.000
342 Si 2 4.000 2.001 1.999 0.001 -0.000
343 Si 2 4.000 2.000 2.000 0.001 -0.000
344 Si 2 4.000 2.000 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.002 -0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.001
347 Si 2 4.000 2.001 1.999 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.002 0.000
349 Si 2 4.000 2.001 1.999 0.003 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.001
352 Si 2 4.000 2.001 1.999 0.001 0.000
353 Si 2 4.000 2.001 1.999 0.002 -0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.002 -0.000
356 Si 2 4.000 2.001 1.999 0.003 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.000 2.000 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.001
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.000 2.000 0.001 -0.000
362 Si 2 4.000 2.001 2.000 0.001 -0.000
363 Si 2 4.000 2.000 2.000 0.001 -0.000
364 Si 2 4.000 2.001 1.999 0.001 -0.000
365 Si 2 4.000 2.001 2.000 0.001 -0.000
366 Si 2 4.000 2.000 2.000 0.000 -0.000
367 Si 2 4.000 2.001 2.000 0.001 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.001 1.999 0.001 -0.000
370 Si 2 4.000 2.001 1.999 0.002 -0.000
371 Si 2 4.000 2.000 2.000 0.001 0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.002 -0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.000
377 Si 2 4.000 2.001 1.999 0.002 -0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.001
379 Si 2 4.000 2.001 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.002 1.999 0.003 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.002 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.001
386 Si 2 4.000 2.001 1.999 0.002 0.000
387 Si 2 4.000 1.973 1.967 0.006 0.060
388 Si 2 4.000 2.002 1.998 0.004 0.000
389 Si 2 4.000 2.001 1.999 0.002 -0.001
390 Si 2 4.000 2.002 2.000 0.003 -0.002
391 Si 2 4.000 2.003 1.999 0.004 -0.002
392 Si 2 4.000 2.001 1.998 0.003 0.001
393 Si 2 4.000 2.000 1.999 0.001 0.001
394 Si 2 4.000 2.001 2.000 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.002 0.000
396 Si 2 4.000 2.001 2.000 0.001 -0.000
397 Si 2 4.000 2.000 2.000 0.001 -0.000
398 Si 2 4.000 2.001 2.000 0.001 -0.000
399 Si 2 4.000 2.001 2.000 0.001 -0.001
400 Si 2 4.000 2.001 1.999 0.002 0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 1.999 0.001 -0.000
403 Si 2 4.000 2.001 1.999 0.002 0.000
404 Si 2 4.000 2.001 2.000 0.001 -0.000
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.001
407 Si 2 4.000 2.001 2.000 0.001 -0.000
408 Si 2 4.000 2.001 1.999 0.002 -0.000
409 Si 2 4.000 2.001 1.998 0.003 0.000
410 Si 2 4.000 2.002 2.000 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.001
412 Si 2 4.000 2.001 1.999 0.002 -0.000
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.002 1.999 0.002 -0.001
416 Si 2 4.000 2.003 1.999 0.004 -0.002
417 Si 2 4.000 2.001 1.998 0.003 0.000
418 Si 2 4.000 2.001 2.000 0.001 -0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.000
421 Si 2 4.000 2.001 2.000 0.001 -0.000
422 Si 2 4.000 2.001 2.000 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 -0.000
424 Si 2 4.000 2.001 1.999 0.002 -0.000
425 Si 2 4.000 2.000 2.000 0.001 0.000
426 Si 2 4.000 2.000 2.000 0.001 -0.000
427 Si 2 4.000 2.001 1.999 0.001 0.000
428 Si 2 4.000 2.000 2.000 0.000 -0.000
429 Si 2 4.000 2.000 2.000 0.000 -0.000
430 Si 2 4.000 2.000 2.000 0.000 -0.000
431 Si 2 4.000 2.000 2.000 0.001 -0.000
432 Si 2 4.000 2.000 1.999 0.001 0.000
433 Si 2 4.000 2.001 1.999 0.001 0.000
434 Si 2 4.000 2.001 2.000 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.001 -0.000
436 Si 2 4.000 2.000 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.001 -0.000
438 Si 2 4.000 2.001 2.000 0.001 -0.000
439 Si 2 4.000 2.001 2.000 0.001 -0.000
440 Si 2 4.000 2.001 1.999 0.002 0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.001
443 Si 2 4.000 2.001 1.999 0.002 -0.000
444 Si 2 4.000 2.001 1.999 0.001 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.002 -0.001
448 Si 2 4.000 2.001 1.999 0.002 -0.000
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 2.000 0.001 -0.000
451 Si 2 4.000 2.001 1.999 0.002 -0.000
452 Si 2 4.000 2.001 1.999 0.001 -0.000
453 Si 2 4.000 2.000 2.000 0.001 -0.000
454 Si 2 4.000 2.001 2.000 0.001 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.001 1.999 0.002 -0.000
457 Si 2 4.000 2.000 2.000 0.001 0.000
458 Si 2 4.000 2.000 2.000 0.000 -0.000
459 Si 2 4.000 2.000 2.000 0.001 -0.000
460 Si 2 4.000 2.000 2.000 0.000 -0.000
461 Si 2 4.000 2.000 2.000 0.000 0.000
462 Si 2 4.000 2.000 2.000 0.000 -0.000
463 Si 2 4.000 2.000 2.000 0.000 -0.000
464 Si 2 4.000 2.000 1.999 0.001 0.000
465 Si 2 4.000 2.000 2.000 0.001 0.000
466 Si 2 4.000 2.001 2.000 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.001 -0.000
468 Si 2 4.000 2.001 2.000 0.001 -0.000
469 Si 2 4.000 2.001 1.999 0.001 -0.000
470 Si 2 4.000 2.001 2.000 0.001 -0.000
471 Si 2 4.000 2.001 2.000 0.001 -0.000
472 Si 2 4.000 2.001 1.999 0.002 0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 2.000 0.001 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.001 -0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.000
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.001
480 Si 2 4.000 2.001 1.999 0.002 0.000
481 Si 2 4.000 2.001 1.999 0.002 0.001
482 Si 2 4.000 2.001 2.000 0.001 -0.000
483 Si 2 4.000 2.002 1.999 0.003 -0.001
484 Si 2 4.000 2.002 2.000 0.003 -0.002
485 Si 2 4.000 2.001 1.999 0.002 -0.000
486 Si 2 4.000 2.001 2.000 0.001 -0.001
487 Si 2 4.000 2.002 1.999 0.003 -0.002
488 Si 2 4.000 2.002 1.999 0.003 -0.002
489 Si 2 4.000 2.000 1.999 0.001 0.000
490 Si 2 4.000 2.000 2.000 0.001 -0.000
491 Si 2 4.000 2.001 1.999 0.001 -0.000
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.001 1.999 0.001 -0.000
494 Si 2 4.000 2.000 2.000 0.000 -0.000
495 Si 2 4.000 2.001 2.000 0.001 -0.000
496 Si 2 4.000 2.001 1.999 0.001 0.000
497 Si 2 4.000 2.001 2.000 0.001 -0.000
498 Si 2 4.000 2.001 2.000 0.001 -0.000
499 Si 2 4.000 2.001 1.999 0.001 0.000
500 Si 2 4.000 2.001 2.000 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 2.000 0.001 -0.001
503 Si 2 4.000 2.001 1.999 0.001 -0.000
504 Si 2 4.000 2.001 1.999 0.002 0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.001
506 Si 2 4.000 2.000 1.999 0.001 0.000
507 Si 2 4.000 2.001 1.998 0.003 0.001
508 Si 2 4.000 2.001 1.999 0.002 0.001
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 2.000 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.972 1.967 0.005 0.061
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 34.08318694 Y= 51.49993244 Z= -41.95885557 Total= 74.66225441
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27304035 -0.24643678 -0.23746472 -0.23745999
-0.23743114 -0.23701949 -0.23701411 -0.23506595
-0.22813123 -0.22811593 -0.22811075 -0.22752765
-0.22750429 -0.22749376 -0.22722337 -0.22720394
-0.22719126 -0.22718522 -0.22717009 -0.22344803
-0.21818620 -0.21817559 -0.21816580 -0.21798463
-0.21797306 -0.21797007 -0.21792326 -0.21486604
-0.20800263 -0.20799112 -0.20795511 -0.20773893
-0.20772880 -0.20591145 -0.19988757 -0.19986300
-0.19983845 -0.19897821 -0.19895435 -0.19895038
-0.19891723 -0.19890048 -0.19862751 -0.19862390
-0.19860260 -0.19850044 -0.19849281 -0.19847886
-0.19838697 -0.19837168 -0.19835833 -0.19827107
-0.19825565 -0.19818395 -0.19816498 -0.19814784
-0.19812106 -0.19442209 -0.19112848 -0.19109871
-0.19108484 -0.19071050 -0.19069987 -0.19068907
-0.19054231 -0.19010570 -0.19009505 -0.19007529
-0.19007345 -0.19006489 -0.19005952 -0.19005317
-0.19004010 -0.19002700 -0.19001913 -0.19000540
-0.18999807 -0.18998828 -0.18998079 -0.18996940
-0.18995665 -0.18167240 -0.17311609 -0.17308436
-0.17299418 -0.17257712 -0.17255655 -0.17251879
-0.17248699 -0.17247974 -0.17245614 -0.17236618
-0.17234486 -0.17063910 -0.16904593 -0.16897911
-0.16896443 -0.16775404 -0.16774495 -0.16773162
-0.16764918 -0.16757211 -0.16756433 -0.16754302
-0.16752316 -0.16749926 -0.16745555 -0.16744836
-0.16743422 -0.16730141 -0.16729675 -0.16728376
-0.16727449 -0.16725991 -0.16723876 -0.16720824
-0.16720407 -0.16310984 -0.16175115 -0.16170591
-0.16166828 -0.16112485 -0.16003311 -0.16000113
-0.15997302 -0.15971218 -0.15969144 -0.15719135
-0.15376220 -0.15373591 -0.15369090 -0.15285209
-0.15284622 -0.15240023 -0.15238673 -0.15237887
-0.15236168 -0.15235362 -0.15234612 -0.15226896
-0.15225651 -0.15224598 -0.15223755 -0.15222548
-0.15222310 -0.15192135 -0.15191587 -0.15190753
-0.15188772 -0.15188423 -0.15187744 -0.14958541
-0.14835837 -0.14833041 -0.14831344 -0.14780000
-0.14779442 -0.14777804 -0.14775319 -0.14774166
-0.14770948 -0.14769895 -0.14769159 -0.14762242
-0.14760803 -0.14758967 -0.14758405 -0.14757667
-0.14756535 -0.14755041 -0.14753404 -0.14750893
-0.14749303 -0.14748838 -0.14745593 -0.14396134
-0.14292988 -0.14287599 -0.14286527 -0.14236925
-0.14233721 -0.14230626 -0.14216030 -0.14214197
-0.14213355 -0.14212086 -0.14208859 -0.14191894
-0.14190010 -0.14187571 -0.14186288 -0.14182799
-0.14180938 -0.14180288 -0.14178037 -0.14172380
-0.14170643 -0.14168889 -0.14166828 -0.13524553
-0.13387062 -0.13382752 -0.13382260 -0.13340731
-0.13340028 -0.13338003 -0.13311612 -0.13309913
-0.13306987 -0.13303157 -0.13302842 -0.13290801
-0.13288461 -0.13287674 -0.13282270 -0.13280982
-0.13272843 -0.13271710 -0.13269308 -0.13269010
-0.13267721 -0.13267271 -0.13266351 -0.11366627
-0.11106832 -0.11105440 -0.11105298 -0.11066302
-0.11063897 -0.11062582 -0.11057314 -0.11054695
-0.11049415 -0.11048886 -0.11046600 -0.10113674
-0.09661931 -0.09652433 -0.09642327 -0.09580504
-0.09577206 -0.09425077 -0.09356394 -0.09351758
-0.09345535 -0.09287469 -0.09282171 -0.09274210
-0.09272157 -0.09267907 -0.09255983 -0.09255414
-0.09252294 -0.09250083 -0.09247505 -0.09244893
-0.09239548 -0.09238490 -0.09236225 -0.09226494
-0.09220959 -0.09220371 -0.09216457 -0.09214963
-0.09212918 -0.08983916 -0.08953726 -0.08951200
-0.08947842 -0.08936625 -0.08934370 -0.08931070
-0.08929166 -0.08927918 -0.08926269 -0.08923378
-0.08921344 -0.07649040 -0.07447606 -0.07446568
-0.07445110 -0.07384561 -0.07382058 -0.07380968
-0.07377588 -0.07376473 -0.07369899 -0.07368550
-0.07366114 -0.06638520 -0.06496308 -0.06494203
-0.06487439 -0.06227258 -0.06004472 -0.05995477
-0.05993031 -0.05790956 -0.05787830 -0.05786778
-0.05782939 -0.05781577 -0.05780644 -0.05766735
-0.05765621 -0.05734087 -0.05733445 -0.05730660
-0.05728660 -0.05725529 -0.05724283 -0.05723466
-0.05721530 -0.05716995 -0.05715792 -0.05711200
-0.05706277 -0.05300375 -0.05118413 -0.05114085
-0.05111623 -0.05003677 -0.04999679 -0.04998890
-0.04979683 -0.04979025 -0.04964040 -0.04962916
-0.04961672 -0.04960766 -0.04959340 -0.04957493
-0.04944195 -0.04942641 -0.04933396 -0.04932126
-0.04931218 -0.04930519 -0.04930025 -0.04927636
-0.04926954 -0.04571659 -0.04514047 -0.04512350
-0.04508348 -0.04318770 -0.04316548 -0.04316189
-0.04293442 -0.04292246 -0.04290433 -0.04290029
-0.04285453 -0.04284218 -0.04283116 -0.04282572
-0.04281935 -0.04274752 -0.04274095 -0.04268195
-0.04267491 -0.04264888 -0.04261839 -0.04260374
-0.04259342 -0.04241516 -0.04236096 -0.04233987
-0.04232992 -0.04230940 -0.04229543 -0.04228768
-0.04224273 -0.04218788 -0.04218006 -0.04217138
-0.04214670 -0.04213333 -0.04212998 -0.04211945
-0.04209940 -0.04207733 -0.04206209 -0.04205593
-0.04204197 -0.04202720 -0.04201749 -0.04199680
-0.04197172 -0.03034566 -0.02888084 -0.02887580
-0.02887188 -0.02805994 -0.02802928 -0.02754509
-0.02751803 -0.02751164 -0.02745927 -0.02745488
-0.02743667 -0.02739712 -0.02739051 -0.02737863
-0.02735385 -0.02734587 -0.02731981 -0.02715409
-0.02713562 -0.02712934 -0.02712713 -0.02712452
-0.02710960 -0.01974013 -0.01956734 -0.01955073
-0.01953458 -0.01945755 -0.01940977 -0.01114002
-0.01051336 -0.01049987 -0.01047628 -0.00971232
-0.00970560 -0.00969598 -0.00968840 -0.00966451
-0.00964835 -0.00963809 -0.00962671 -0.00412007
-0.00401588 -0.00399647 -0.00396991 -0.00284421
-0.00282298 -0.00280637 -0.00263942 -0.00219011
-0.00216498 -0.00216080 -0.00215328 -0.00214789
-0.00214538 -0.00210754 -0.00210519 -0.00209905
-0.00209276 -0.00206230 -0.00204964 -0.00204404
-0.00203823 -0.00203299 -0.00201444 0.02629194
0.02635450 0.02642843 0.03032937 0.03329643
0.03330005 0.03333694 0.03367448 0.03369302
0.03378176 0.03381505 0.03386839 0.03387409
0.03388734 0.03393470 0.03393979 0.03395302
0.03412298 0.03414930 0.03416862 0.03421594
0.03421818 0.03423779 0.03424579 0.03425773
0.03426256 0.03428279 0.03428696 0.03429720
0.03430265 0.03431327 0.03432229 0.03436619
0.03438038 0.03439580 0.03443137 0.03613505
0.03614612 0.03615066 0.03668186 0.03672650
0.03694702 0.03695438 0.03696187 0.03701390
0.03702286 0.03702519 0.03705075 0.03722027
0.03729232 0.03730289 0.03730717 0.03734069
0.03734959 0.03735430 0.03746103 0.03747003
0.03747990 0.03748952 0.03749345 0.04622125
0.04623880 0.04626444 0.04700765 0.04746947
0.04749395 0.04751334 0.04759679 0.04897002
0.04898409 0.04899622 0.05071508 0.05073104
0.05084427 0.05084728 0.05086288 0.05086508
0.05087538 0.05088508 0.05093915 0.05319960
0.05320637 0.05321349 0.05430717 0.05445935
0.05446801 0.05447053 0.05448751 0.05449240
0.05456105 0.05457075 0.05458942 0.05784213
0.05787171 0.05790857 0.06043875 0.06174257
0.06177244 0.06185980 0.06186889 0.06188147
0.06222781 0.06223682 0.06227622 0.06229459
0.06230561 0.06232356 0.06233128 0.06233884
0.06234306 0.06234705 0.06235120 0.06236524
0.06240338 0.06241594 0.06242607 0.06248616
0.06250509 0.06251395 0.06252423 0.06252591
0.06254965 0.06432772 0.06434275 0.06437482
0.06516198 0.06530905 0.06536396 0.06540860
0.06541473 0.06543851 0.06545381 0.06547792
0.06550064 0.06558256 0.06559168 0.06560965
0.06563005 0.06564124 0.06566815 0.06569762
0.06570357 0.06571901 0.06574594 0.06575405
0.06577993 0.06601605 0.06602260 0.06604903
0.06624005 0.06625386 0.06628172 0.06676196
0.06678150 0.06678643 0.06681068 0.06683892
0.06687367 0.06693976 0.06694978 0.06696931
0.06698188 0.06700158 0.06703949 0.06717776
0.06717979 0.06719607 0.06722592 0.06723755
0.06725663 0.06867776 0.06869542 0.06871065
0.06890852 0.06891110 0.06891766 0.06893656
0.06894321 0.06895710 0.06897282 0.06898862
0.06899851 0.06900657 0.06900770 0.06901330
0.06901784 0.06902263 0.06903363 0.06909879
0.06910416 0.06911117 0.06911580 0.06914013
0.06914830 0.08361428 0.08364688 0.08368596
0.08750753 0.08753055 0.08755273 0.08839369
0.08841612 0.08844529 0.09067200 0.09068906
0.09069319 0.09072660 0.09073759 0.09076847
0.09077531 0.09078523 0.09086444 0.09092723
0.09093445 0.09095396 0.09096840 0.09099841
0.09102025 0.09105241 0.09111516 0.09112914
0.09115027 0.09118396 0.09119749 0.09134557
0.09176591 0.09177002 0.09177981 0.09215396
0.09216331 0.09217074 0.09235841 0.09246742
0.09247500 0.09248414 0.09256766 0.09258064
0.09284921 0.09286820 0.09287050 0.09288895
0.09289570 0.09290375 0.09293898 0.09294703
0.09295184 0.09299315 0.09300698 0.09301548
0.09302185 0.09303037 0.09312703 0.09316413
0.09316861 0.09318085 0.09323771 0.09325242
0.09329848 0.09331147 0.09333281 0.09547063
0.09549939 0.09551390 0.09656279 0.09657598
0.09658850 0.09677626 0.09678237 0.09678424
0.09679136 0.09679980 0.09682276 0.09689905
0.09691407 0.09692909 0.09693548 0.09694541
0.09694794 0.09701225 0.09703822 0.09705623
0.09741340 0.09742318 0.09743761 0.09753504
0.09755056 0.09755836 0.09766840 0.09768368
0.09770280 0.09771863 0.09772006 0.09772831
0.09773384 0.09774140 0.09775566 0.10059054
0.10060085 0.10064492 0.10114742 0.10141740
0.10144939 0.10149536 0.10150506 0.10152639
0.10166512 0.10167793 0.10170118 0.10182142
0.10182821 0.10183766 0.10185801 0.10187716
0.10188853 0.10192052 0.10194048 0.10204891
0.10208900 0.10213458 0.10214288 0.10306553
0.10309066 0.10309838 0.10323910 0.10325219
0.10326248 0.10331546 0.10334818 0.10336046
0.10336716 0.10337153 0.10339591 0.10936501
0.10941793 0.10947322 0.11090918 0.11093799
0.11097481 0.11107256 0.11113313 0.11117353
0.11121971 0.11124645 0.11127189 0.11131527
0.11131809 0.11132829 0.11134146 0.11135158
0.11135534 0.11137890 0.11139340 0.11147534
0.11149468 0.11149790 0.11151765 0.11287318
0.11291115 0.11294325 0.11307029 0.11307599
0.11309380 0.11313500 0.11316360 0.11318012
0.11319346 0.11320469 0.11321534 0.11321845
0.11322083 0.11323455 0.11323901 0.11324523
0.11325451 0.11326072 0.11327273 0.11328063
0.11328726 0.11330284 0.11331180 0.12123237
0.12126350 0.12129609 0.12266406 0.12268934
0.12272203 0.12276837 0.12281158 0.12282012
0.12286815 0.12291501 0.12291815 0.12382209
0.12383010 0.12386270 0.12396877 0.12440725
0.12443380 0.12463398 0.12466075 0.12466631
0.12475407 0.12476696 0.12477012 0.12478760
0.12479278 0.12480952 0.12481387 0.12483983
0.12490535 0.12491164 0.12491653 0.12492583
0.12494582 0.12494972 0.12495907 0.13092623
0.13093356 0.13096701 0.13224986 0.13225782
0.13226717 0.13233238 0.13246476 0.13246694
0.13247597 0.13261407 0.13262099 0.13336001
0.13337283 0.13339854 0.13381137 0.13381601
0.13382682 0.13387374 0.13388703 0.13389831
0.13391261 0.13393336 0.13398164 0.13399123
0.13400550 0.13402548 0.13403013 0.13413899
0.13419205 0.13420540 0.13421620 0.13424033
0.13424750 0.13425282 0.13431329 0.13823965
0.13826674 0.13827328 0.13926214 0.13930039
0.13948347 0.13950193 0.13953340 0.13961992
0.13968189 0.13971198 0.13972000 0.13980720
0.13983259 0.13985261 0.13985801 0.13988651
0.13989865 0.13992196 0.14005353 0.14006020
0.14007695 0.14010550 0.14011321 0.14202613
0.14224057 0.14225312 0.14227293 0.14264559
0.14265452 0.14290553 0.14296293 0.14301547
0.14328179 0.14332203 0.14335871 0.14339576
0.14342808 0.14346599 0.14352034 0.14357277
0.14358217 0.14513023 0.14516144 0.14516595
0.14535571 0.14540061 0.14541515 0.14543119
0.14547832 0.14587671 0.14589421 0.14590475
0.14591994 0.14593353 0.14594222 0.14594625
0.14600908 0.14602133 0.14603833 0.14605020
0.14607693 0.14620391 0.14622470 0.14625854
0.14627917 0.14836009 0.14840984 0.14841450
0.14847180 0.14847717 0.14851094 0.14852909
0.14858055 0.16100237 0.16101818 0.16104004
0.16229083 0.16230046 0.16230636 0.16250357
0.16251121 0.16252503 0.16281353 0.16281706
0.16284247 0.16393949 0.16395371 0.16399889
0.16417716 0.16418737 0.16426632 0.16430382
0.16431314 0.16431766 0.16433317 0.16433745
0.16434145 0.16436182 0.16437441 0.16439207
0.16439907 0.18047134 0.18049107 0.18050652
0.18113765 0.18115259 0.18133415 0.18134982
0.18135225 0.18154208 0.18155968 0.18157756
0.18167880 0.19171306 0.19175266 0.19186266
0.21744332
Fermi Energy [eV] : 5.916934
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27282043 -0.24636449 -0.23738929 -0.23738371
-0.23734701 -0.23694710 -0.23693927 -0.23499301
-0.22805129 -0.22803327 -0.22802729 -0.22745723
-0.22742923 -0.22741621 -0.22715240 -0.22713007
-0.22712068 -0.22711324 -0.22709428 -0.22336963
-0.21811082 -0.21809872 -0.21809225 -0.21791007
-0.21790130 -0.21789623 -0.21785088 -0.21478053
-0.20792443 -0.20790911 -0.20787708 -0.20766301
-0.20765305 -0.20584255 -0.19979971 -0.19977503
-0.19976004 -0.19890216 -0.19887733 -0.19887621
-0.19883723 -0.19882308 -0.19855599 -0.19854994
-0.19852484 -0.19842858 -0.19842232 -0.19840472
-0.19832025 -0.19830595 -0.19829078 -0.19819627
-0.19818291 -0.19811158 -0.19809413 -0.19808262
-0.19805790 -0.19435537 -0.19105299 -0.19102478
-0.19100560 -0.19063956 -0.19062960 -0.19061098
-0.19046879 -0.19003430 -0.19002544 -0.19000606
-0.19000110 -0.18999876 -0.18998672 -0.18998148
-0.18996779 -0.18995571 -0.18995262 -0.18993892
-0.18993341 -0.18992308 -0.18991746 -0.18989853
-0.18988910 -0.18158781 -0.17303610 -0.17300564
-0.17291687 -0.17250456 -0.17248277 -0.17244785
-0.17241584 -0.17241010 -0.17238364 -0.17229902
-0.17227685 -0.17057621 -0.16896554 -0.16890308
-0.16888539 -0.16769190 -0.16768332 -0.16766714
-0.16758595 -0.16750948 -0.16749878 -0.16747847
-0.16745656 -0.16742866 -0.16739412 -0.16738566
-0.16736195 -0.16723831 -0.16723537 -0.16722487
-0.16720514 -0.16719472 -0.16717885 -0.16714493
-0.16714211 -0.16304066 -0.16168654 -0.16165175
-0.16160651 -0.16105309 -0.15995870 -0.15992168
-0.15988729 -0.15964840 -0.15961623 -0.15712646
-0.15368625 -0.15364928 -0.15360547 -0.15278800
-0.15276910 -0.15233870 -0.15231961 -0.15231347
-0.15228814 -0.15228219 -0.15227077 -0.15220405
-0.15218881 -0.15217587 -0.15216710 -0.15215553
-0.15215425 -0.15185875 -0.15185548 -0.15184413
-0.15182249 -0.15181652 -0.15180862 -0.14952946
-0.14828800 -0.14825649 -0.14824296 -0.14773707
-0.14772568 -0.14771314 -0.14769438 -0.14767460
-0.14764488 -0.14763706 -0.14762586 -0.14756110
-0.14754868 -0.14752824 -0.14752237 -0.14751514
-0.14750568 -0.14748278 -0.14746770 -0.14744652
-0.14742770 -0.14742580 -0.14738877 -0.14390595
-0.14286657 -0.14281144 -0.14279907 -0.14231099
-0.14227635 -0.14224269 -0.14209922 -0.14208204
-0.14207209 -0.14206274 -0.14203124 -0.14186016
-0.14184112 -0.14181702 -0.14179824 -0.14176870
-0.14174946 -0.14174388 -0.14171775 -0.14166337
-0.14164097 -0.14163947 -0.14160311 -0.13518771
-0.13380616 -0.13376157 -0.13375498 -0.13334326
-0.13333916 -0.13331950 -0.13305496 -0.13303683
-0.13300914 -0.13296687 -0.13296511 -0.13284522
-0.13282201 -0.13281278 -0.13276948 -0.13274786
-0.13266535 -0.13265543 -0.13263289 -0.13262890
-0.13261749 -0.13261039 -0.13260861 -0.11360072
-0.11100588 -0.11098879 -0.11098559 -0.11060585
-0.11058015 -0.11056660 -0.11052038 -0.11048977
-0.11043596 -0.11042631 -0.11040938 -0.10105456
-0.09655478 -0.09644738 -0.09633143 -0.09573028
-0.09569993 -0.09419630 -0.09351121 -0.09346293
-0.09339943 -0.09282043 -0.09275752 -0.09266994
-0.09265847 -0.09261404 -0.09251073 -0.09249407
-0.09245988 -0.09244511 -0.09241511 -0.09238505
-0.09233380 -0.09232315 -0.09229982 -0.09220242
-0.09216368 -0.09213654 -0.09210614 -0.09208503
-0.09207629 -0.08978035 -0.08948923 -0.08946174
-0.08942340 -0.08931034 -0.08927787 -0.08926098
-0.08922678 -0.08921947 -0.08919799 -0.08918701
-0.08916454 -0.07641486 -0.07440887 -0.07440266
-0.07438218 -0.07379011 -0.07375190 -0.07374307
-0.07370911 -0.07370736 -0.07363781 -0.07362412
-0.07360030 -0.06628583 -0.06484558 -0.06482886
-0.06479619 -0.06219325 -0.05993420 -0.05988643
-0.05982555 -0.05781175 -0.05780484 -0.05777743
-0.05774808 -0.05773415 -0.05773007 -0.05759547
-0.05757802 -0.05726475 -0.05724985 -0.05722843
-0.05720503 -0.05718454 -0.05717405 -0.05716807
-0.05716196 -0.05709277 -0.05707810 -0.05705443
-0.05700389 -0.05294251 -0.05111995 -0.05109356
-0.05104682 -0.04997159 -0.04994261 -0.04992631
-0.04974334 -0.04971838 -0.04958085 -0.04956921
-0.04955865 -0.04955050 -0.04953259 -0.04952256
-0.04938548 -0.04936432 -0.04927236 -0.04926183
-0.04925412 -0.04924896 -0.04924257 -0.04922207
-0.04921866 -0.04564407 -0.04505566 -0.04504296
-0.04501884 -0.04310070 -0.04309552 -0.04308478
-0.04285555 -0.04284958 -0.04283323 -0.04282809
-0.04278593 -0.04277090 -0.04276706 -0.04275912
-0.04275429 -0.04267909 -0.04266530 -0.04261241
-0.04259955 -0.04259286 -0.04256050 -0.04254564
-0.04253791 -0.04234001 -0.04228795 -0.04226550
-0.04224692 -0.04224201 -0.04223840 -0.04221086
-0.04217205 -0.04210975 -0.04209905 -0.04209057
-0.04207484 -0.04206030 -0.04205702 -0.04204764
-0.04202508 -0.04200405 -0.04199304 -0.04197831
-0.04195720 -0.04195648 -0.04195051 -0.04194144
-0.04191357 -0.03028323 -0.02882086 -0.02881876
-0.02880777 -0.02799808 -0.02796437 -0.02749353
-0.02746402 -0.02745393 -0.02740827 -0.02740113
-0.02738511 -0.02734762 -0.02734007 -0.02732110
-0.02729774 -0.02729302 -0.02725384 -0.02710491
-0.02708549 -0.02707818 -0.02707562 -0.02706510
-0.02705288 -0.01968429 -0.01952051 -0.01949880
-0.01947900 -0.01940528 -0.01935026 -0.01107818
-0.01044434 -0.01043425 -0.01041729 -0.00964603
-0.00963496 -0.00963233 -0.00961841 -0.00961356
-0.00959304 -0.00958023 -0.00957563 -0.00404354
-0.00393458 -0.00392603 -0.00389513 -0.00276209
-0.00275023 -0.00272870 -0.00256104 -0.00211528
-0.00208842 -0.00208663 -0.00207951 -0.00207399
-0.00206936 -0.00204909 -0.00203743 -0.00203358
-0.00202596 -0.00200023 -0.00199077 -0.00198083
-0.00197386 -0.00196154 -0.00194940 0.02644172
0.02647773 0.02659017 0.03039597 0.03337515
0.03337915 0.03340460 0.03373720 0.03375680
0.03389250 0.03392827 0.03393525 0.03393929
0.03395878 0.03399377 0.03400186 0.03400636
0.03418379 0.03420738 0.03422210 0.03427229
0.03427968 0.03429580 0.03433600 0.03434952
0.03435220 0.03436005 0.03436538 0.03437330
0.03439438 0.03440934 0.03442017 0.03442641
0.03443640 0.03444978 0.03447716 0.03621622
0.03622436 0.03623478 0.03677442 0.03682715
0.03703441 0.03704691 0.03706191 0.03710268
0.03711436 0.03712384 0.03715465 0.03731797
0.03737951 0.03739911 0.03740284 0.03742704
0.03743846 0.03745603 0.03755653 0.03756887
0.03757255 0.03757462 0.03758834 0.04630532
0.04631059 0.04634421 0.04707492 0.04754363
0.04756719 0.04757765 0.04766650 0.04905899
0.04906606 0.04908623 0.05080867 0.05081845
0.05093939 0.05094581 0.05095900 0.05096679
0.05096800 0.05097777 0.05102404 0.05328211
0.05329421 0.05331313 0.05439984 0.05454606
0.05455340 0.05456658 0.05457334 0.05458905
0.05466052 0.05466865 0.05467501 0.05792818
0.05795416 0.05800699 0.06051860 0.06183668
0.06186626 0.06194315 0.06195067 0.06197901
0.06229014 0.06230137 0.06236203 0.06237377
0.06238901 0.06239875 0.06240869 0.06241797
0.06242066 0.06242670 0.06243278 0.06244497
0.06247962 0.06249807 0.06251629 0.06256842
0.06258181 0.06258711 0.06260065 0.06260211
0.06264431 0.06440436 0.06440895 0.06444957
0.06523303 0.06538652 0.06544715 0.06548248
0.06549305 0.06552013 0.06552347 0.06555396
0.06558300 0.06565684 0.06566427 0.06569062
0.06570491 0.06572525 0.06575273 0.06577316
0.06577755 0.06579754 0.06582243 0.06583897
0.06586122 0.06609829 0.06610532 0.06613830
0.06632073 0.06634602 0.06637722 0.06683612
0.06686020 0.06687686 0.06689675 0.06693013
0.06695095 0.06701160 0.06702955 0.06706051
0.06706965 0.06707862 0.06711649 0.06725151
0.06726772 0.06727672 0.06730430 0.06731320
0.06734028 0.06875078 0.06877072 0.06878624
0.06898564 0.06900039 0.06900468 0.06901373
0.06902381 0.06903506 0.06905494 0.06906630
0.06907639 0.06908252 0.06908859 0.06909371
0.06909734 0.06910655 0.06911340 0.06917387
0.06917824 0.06919574 0.06920010 0.06921415
0.06923075 0.08369542 0.08372633 0.08377756
0.08756420 0.08760035 0.08762775 0.08846074
0.08847726 0.08852305 0.09074833 0.09076111
0.09077107 0.09080746 0.09082606 0.09084667
0.09085454 0.09087329 0.09093945 0.09099680
0.09101243 0.09103043 0.09103639 0.09106273
0.09111075 0.09112869 0.09118105 0.09120888
0.09122492 0.09125174 0.09127960 0.09141343
0.09183391 0.09184459 0.09186022 0.09222733
0.09224292 0.09225148 0.09243689 0.09254295
0.09255423 0.09256268 0.09265154 0.09266262
0.09291755 0.09293179 0.09293399 0.09295890
0.09297020 0.09297817 0.09300863 0.09302066
0.09302734 0.09307001 0.09307539 0.09309046
0.09309890 0.09310901 0.09320433 0.09322690
0.09322801 0.09324229 0.09329076 0.09330151
0.09335716 0.09336462 0.09338116 0.09553517
0.09557424 0.09558299 0.09662344 0.09664674
0.09665415 0.09682211 0.09684154 0.09684964
0.09685796 0.09686596 0.09688397 0.09696533
0.09697458 0.09700138 0.09700729 0.09702060
0.09702993 0.09708078 0.09710596 0.09714292
0.09747918 0.09749520 0.09751810 0.09760440
0.09762316 0.09763800 0.09773234 0.09776417
0.09777424 0.09779092 0.09779643 0.09779808
0.09780251 0.09780706 0.09782122 0.10065843
0.10066866 0.10072255 0.10121691 0.10148953
0.10152108 0.10157118 0.10157419 0.10159882
0.10173241 0.10175041 0.10178112 0.10188883
0.10188961 0.10190889 0.10192236 0.10194081
0.10195220 0.10199111 0.10200858 0.10211914
0.10215433 0.10219834 0.10221211 0.10312445
0.10314929 0.10316270 0.10329034 0.10331472
0.10332626 0.10336546 0.10341341 0.10342182
0.10342504 0.10343641 0.10346153 0.10942796
0.10947625 0.10954902 0.11097141 0.11100539
0.11105124 0.11113675 0.11119723 0.11123565
0.11128008 0.11130985 0.11133805 0.11137335
0.11138090 0.11138649 0.11140209 0.11141558
0.11142368 0.11144103 0.11146048 0.11152529
0.11155156 0.11155605 0.11157918 0.11292984
0.11296424 0.11300241 0.11312215 0.11314232
0.11314984 0.11319548 0.11322471 0.11324052
0.11325027 0.11326692 0.11327442 0.11328163
0.11328920 0.11329459 0.11330016 0.11330897
0.11331250 0.11332542 0.11333607 0.11334109
0.11335392 0.11337136 0.11338229 0.12129816
0.12133323 0.12136423 0.12273060 0.12274514
0.12278840 0.12282768 0.12287288 0.12287937
0.12293302 0.12297137 0.12297854 0.12388510
0.12389429 0.12392379 0.12403383 0.12446854
0.12450305 0.12469621 0.12472023 0.12472892
0.12481432 0.12482966 0.12483268 0.12484923
0.12485715 0.12486635 0.12487512 0.12490206
0.12496977 0.12497104 0.12498178 0.12499076
0.12500983 0.12501387 0.12502629 0.13099323
0.13099756 0.13103061 0.13231950 0.13232804
0.13233747 0.13240057 0.13253126 0.13253618
0.13253963 0.13267837 0.13268882 0.13342149
0.13342838 0.13346120 0.13386487 0.13387252
0.13388467 0.13393017 0.13394264 0.13395663
0.13397152 0.13399341 0.13403421 0.13404239
0.13406262 0.13408627 0.13408847 0.13419320
0.13424202 0.13425969 0.13426734 0.13429232
0.13430283 0.13430983 0.13436857 0.13829560
0.13832250 0.13833104 0.13931998 0.13935922
0.13954704 0.13955575 0.13959384 0.13967222
0.13973598 0.13976739 0.13977533 0.13986136
0.13988932 0.13990677 0.13991240 0.13994030
0.13995637 0.13998035 0.14010565 0.14011417
0.14012746 0.14015957 0.14016497 0.14207181
0.14228963 0.14229571 0.14231858 0.14269154
0.14269381 0.14295152 0.14300666 0.14306804
0.14332727 0.14337391 0.14340809 0.14344839
0.14348298 0.14351261 0.14357011 0.14362645
0.14363546 0.14517651 0.14520496 0.14522055
0.14540870 0.14544593 0.14546782 0.14548809
0.14553129 0.14591144 0.14593936 0.14594762
0.14596462 0.14597706 0.14598245 0.14599047
0.14607124 0.14607588 0.14609317 0.14610088
0.14613232 0.14624309 0.14627166 0.14630468
0.14632771 0.14840354 0.14845349 0.14845981
0.14850800 0.14851893 0.14855733 0.14857742
0.14863941 0.16105041 0.16108028 0.16109008
0.16233974 0.16235558 0.16236094 0.16255547
0.16256037 0.16257729 0.16285734 0.16287213
0.16288912 0.16398038 0.16400559 0.16404420
0.16422106 0.16423501 0.16431134 0.16434922
0.16435579 0.16436222 0.16437087 0.16438933
0.16439353 0.16441351 0.16441950 0.16443735
0.16444508 0.18050797 0.18053338 0.18054690
0.18118782 0.18124789 0.18137299 0.18138361
0.18145152 0.18157709 0.18160821 0.18163180
0.18179286 0.19175341 0.19185008 0.19208413
Fermi Energy [eV] : 5.226875
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21547852 0.21614303 0.21617800 0.21623908
0.21642137 0.21851446 0.21976033 0.22021335
0.22024449 0.22029396 0.22032115 0.23314328
0.23492795 0.23497970 0.23499242 0.23548406
0.23549394 0.23653676 0.23769685 0.23770688
0.23772881 0.23794921 0.23801147 0.23812994
0.23818696 0.23820411 0.23831151 0.23832389
0.23837244 0.24426562 0.24833989 0.24841402
0.24842431 0.24940956 0.24946544 0.24947516
0.24960906 0.24964273 0.24974046 0.25000264
0.25005398 0.25008282 0.25011384 0.25012833
0.25014235 0.25016470 0.25017874 0.25020574
0.25020959 0.25022083 0.25023722 0.25024594
0.25025941 0.25026863 0.25028703 0.25030736
0.25034542 0.25255426 0.25271832 0.25273678
0.25274343 0.25279193 0.25281527 0.25991217
0.26269547 0.26273844 0.26277687 0.26491224
0.26499732 0.26537018 0.26540673 0.26542467
0.26586435 0.26589901 0.26591592 0.26596945
0.26599749 0.26602028 0.26604743 0.26607006
0.26608655 0.26630665 0.26632981 0.26633624
0.26634729 0.26636367 0.26637415 0.26638456
0.26694166 0.26695234 0.26696643 0.26714456
0.26743185 0.26750382 0.26752499 0.26754068
0.26756960 0.26763665 0.26768592 0.26770748
0.26775045 0.26779079 0.26780071 0.26780753
0.26782424 0.26783821 0.26785347 0.26788324
0.26788920 0.26790720 0.26793750 0.26794689
0.26796995 0.26799335 0.26803047 0.26804427
0.26805010 0.26805736 0.26807392 0.26810837
0.26812055 0.26813498 0.26815883 0.26816173
0.26816285 0.27336062 0.27522034 0.27525944
0.27527167 0.27649801 0.27652929 0.27654843
0.27658279 0.27677202 0.27678675 0.27685185
0.27686855 0.27688184 0.27692304 0.27694543
0.27695290 0.27696870 0.27698509 0.27701426
0.27703632 0.27705001 0.27707642 0.27709693
0.27713276 0.27857921 0.27916190 0.27920525
0.27923396 0.27988572 0.27993201 0.27995245
0.28012396 0.28013320 0.28014206 0.28015587
0.28017626 0.28018601 0.28021046 0.28024558
0.28032229 0.28037286 0.28039388 0.28040133
0.28043776 0.28045261 0.28045713 0.28047045
0.28049996 0.28287409 0.28288153 0.28291130
0.28336009 0.28374971 0.28376472 0.28401652
0.28403831 0.28405042 0.28413037 0.28415969
0.28416190 0.28417570 0.28418346 0.28420007
0.28421109 0.28421576 0.28423553 0.28424184
0.28425097 0.28426289 0.28426508 0.28427955
0.28429177 0.28431462 0.28432218 0.28433587
0.28436117 0.28439462 0.28442207 0.28448371
0.28449204 0.28450561 0.28450659 0.28452451
0.28453841 0.28771014 0.28773424 0.28779570
0.29333028 0.29415872 0.29422882 0.29423890
0.29468867 0.29470479 0.29509989 0.29514109
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1.35489795 1.35490035 1.35491053 1.35496968
1.35504556 1.35505297 1.35506728 1.35985729
1.35990008 1.35991171 1.36033525 1.36037126
1.36040510 1.36070464 1.36086433 1.36088631
1.36097999 1.36100567 1.36101928 1.36117374
1.36119013 1.36122421 1.36128411 1.36129323
1.36130221 1.36132259 1.36138564 1.36139328
1.36141939 1.36144841 1.36146506 1.37284706
1.37289336 1.37291149 1.37325080 1.37327486
1.37331462 1.37336704 1.37338058 1.37342660
1.37349142 1.37354121 1.37354981 1.39924753
1.39925849 1.39927577 1.39962737 1.39964697
1.39980063 1.39982753 1.39987182 1.40001822
1.40004642 1.40009728 1.40011558 1.40012410
1.40013759 1.40016297 1.40022978 1.40040595
1.40048416 1.40050611 1.40052809 1.40054931
1.40057371 1.40057955 1.40064617 1.40886343
1.40889030 1.40890960 1.40954030 1.40955968
1.40956351 1.40956845 1.40959747 1.40961031
1.40962667 1.40965987 1.40982830 1.40984756
1.40986377 1.40988883 1.40990710 1.41009425
1.41014502 1.41016903 1.41019201 1.41028166
1.41031257 1.41032040 1.41035699 1.43100012
1.43123103 1.43125988 1.43131564 1.43141489
1.43146322 1.43149739 1.43203357 1.45288017
1.45289320 1.45290911 1.45361705 1.45363420
1.45364266 1.45403701 1.45404693 1.45409105
1.45409346 1.45409481 1.45410000 1.46126350
1.46126960 1.46130269 1.46137687 1.46139250
1.46178241 1.46179534 1.46180433 1.46185883
1.46187051 1.46189196 1.46190770 1.47709689
1.47711430 1.47716217 1.47730121 1.47732911
1.47793134 1.47797090 1.47801415 1.47825760
1.47828344 1.47828840 1.47830919 1.47836442
1.47840699 1.47843301 1.47844031 1.47846656
1.47857770 1.47863621 1.47866075 1.47872854
1.47875173 1.47877637 1.47882986 1.48523544
1.48524365 1.48525596 1.48621533 1.48624117
1.48625425 1.48664850 1.48666608 1.48667704
1.48676118 1.48676726 1.48679373 1.48808245
1.48895835 1.48898973 1.48921723 1.48928679
1.48933335 1.49381744 1.49419036 1.49424561
1.49440206 1.49441366 1.49443730 1.49519713
1.49520942 1.49522205 1.49528896 1.49531071
1.49532060 1.49533659 1.49536511 1.49538318
1.49546775 1.49550160 1.49557155 1.49561045
1.49567566 1.49570809 1.49574945 1.49580166
1.49582460 1.49624349 1.49629210 1.49631345
1.49638442 1.49645581 1.49648318 1.49649556
1.49655610 1.50603176 1.50605462 1.50609383
1.50612039 1.50616023 1.50622495 1.50651106
1.50653318 1.50654279 1.50661489 1.50663149
1.50663967 1.50666537 1.50669125 1.50670496
1.50674588 1.50677908 1.50685475 1.50686343
1.50689696 1.50691715 1.50692555 1.50695195
1.50697358 1.51165375 1.51166069 1.51167950
1.51252057 1.51253846 1.51256333 1.51260818
1.51261720 1.51263879 1.51265801 1.51267586
1.51270260 1.51273788 1.51274702 1.51277576
1.51279006 1.52315356 1.52320272 1.52322156
1.52323106 1.52324199 1.52329182 1.52365788
1.52367910 1.52374905 1.52390306 1.52393054
1.52394649 1.58035065 1.58076308 1.58091046
1.58100436 1.58116142 1.58121880 1.58160463
1.58176305 1.58194185 1.58215499 1.58217236
1.58231929 1.58366070 1.58375384 1.58381014
1.58387142 1.58392694 1.58414010 1.58462999
1.58465831 1.58467211 1.58469448 1.58474759
1.58475763 1.58480808 1.58489025 1.58490216
1.58495332 1.58497240 1.58501551 1.58503268
1.58505515 1.58509272 1.58511658 1.58513374
1.58518924 1.58971059 1.58975412 1.58978923
1.59275274 1.59281524 1.59294212 1.59302469
1.59311270 1.59415064 1.59415635 1.59422790
1.59428558 1.59439238 1.59444908 1.59446772
1.59450396 1.59452306 1.59454441 1.59455678
1.59459162 1.59462479 1.59463898 1.59470094
1.59475086 1.59477114 1.59483108 1.59483853
1.59766630 1.59768334 1.59771559 1.59774960
1.59789293 1.59824222 1.59830830 1.59834472
1.59844224 1.59848435 1.59854179 1.59860369
1.59868085 1.59870439 1.59871596 1.59904206
1.59919697 1.59920873 1.59949545 1.59950535
1.59962364 1.59976799 1.59982191 1.59987804
1.59995662 1.59997723 1.60008752 1.60009644
1.60010489 1.60012401 1.60017971 1.60022044
1.60025097 1.60040933 1.60042601 1.60045323
1.60376312 1.60378941 1.60381961 1.60428478
1.60430552 1.60454839 1.60456870 1.60458049
1.60462256 1.60470877 1.60478075 1.60480275
1.60482158 1.60482807 1.60484712 1.60489295
1.60491042 1.60492789 1.60504543 1.60512868
1.60514622 1.60516520 1.60523928 1.60526710
1.60537269 1.60548782 1.60552865 1.60554365
1.60557757 1.60562641 1.60565297 1.60567329
1.60569303 1.60587425 1.60594616 1.60600178
1.61383611 1.61439740 1.61446139 1.61447819
1.61467614 1.61472973 1.61492702 1.61497151
1.61507038 1.61509930 1.61514926 1.61523659
1.61531628 1.61534518 1.61537286 1.61540065
1.61552258 1.61552751 1.61556035 1.61562988
1.61571609 1.61600509 1.61606639 1.61613487
1.62635670 1.62641640 1.62647621 1.62650553
1.62660042 1.62672816 1.62682443 1.62684987
1.64557761 1.64562951 1.64565610 1.64573438
1.64576613 1.64606540 1.64608816 1.64612769
1.64626478 1.64629807 1.64637096 1.64639957
1.64643810 1.64645752 1.64652315 1.64655650
1.64661371 1.64674113 1.64677414 1.64678702
1.64679391 1.64684037 1.64691428 1.64705503
1.65518830 1.65526760 1.65536477 1.65550998
1.65556410 1.65577210 1.65579254 1.65581209
1.65586729 1.65592299 1.65597962 1.65601721
1.66371094 1.66375223 1.66393208 1.66397447
1.66400823 1.66403263 1.66411840 1.66417048
1.66417289 1.66423144 1.66424239 1.66436113
1.66509330 1.66515449 1.66527324 1.66528575
1.66532346 1.66541969 1.66548755 1.66554604
1.66558938 1.66562629 1.66569903 1.66583219
1.68708823 1.68710379 1.68712905 1.68714842
1.68717080 1.68769952 1.70408963 1.70410393
1.70515046 1.70515494 1.70518385 1.70519584
1.70523078 1.70526867 1.70531620 1.70554280
1.70555061 1.70565947 1.70568075 1.70569672
1.70570453 1.70572744 1.70576082 1.70579853
1.70581257 1.70582003 1.70584594 1.70592039
1.70593250 1.70597110 1.70818325 1.70820379
1.70822295 1.70824372 1.70826900 1.70835280
1.70836974 1.70842303 1.70842687 1.70845311
1.70846436 1.70847182 1.70862960 1.70864471
1.70867459 1.70868581 1.70869575 1.70883400
1.70886488 1.70891787 1.70895557 1.70897262
1.70900726 1.70906309 1.70985839 1.70998451
1.71018632 1.71784879 1.71788115 1.71791212
1.71848582 1.71851767 1.71863728 1.71865112
1.71867752 1.71891268 1.71909561 1.71914583
1.71917664 1.71918666 1.71921285 1.71922443
1.71924433 1.71924571 1.71925883 1.71931800
1.71933759 1.71935033 1.72002842 1.72003007
1.72008082 1.73282913 1.73283632 1.73289880
1.73292260 1.73294116 1.73304288 1.73311262
1.73314048 1.73323898 1.73326522 1.73332723
1.73338514 1.73342296 1.73347176 1.73354542
1.73355749 1.74711166 1.74915977 1.74921177
1.74936073 1.74944021 1.74950955 1.74962470
1.75020560 1.75028665 1.75033167 1.75040911
1.75047518 1.75048620 1.75054472 1.75061197
1.75116398 1.75122201 1.75122363 1.75128863
1.75131564 1.75138428 1.75140916 1.75141669
1.75146357 1.75147524 1.75152808 1.75156558
1.75161077 1.75162775 1.75164217 1.75166989
1.75168348 1.75171452 1.75171953 1.75175651
1.75176857 1.75181610 1.75183580 1.75186152
1.75190476 1.75194633 1.75203235 1.75208431
1.75225087 1.75229140 1.75299974 1.75311672
1.75320973 1.76572620 1.76574256 1.76577437
1.76581269 1.76586098 1.76594663 1.76600859
1.76603886 1.76616822 1.76631768 1.76638506
1.76641039 1.76648313 1.76669730 1.76671595
1.76675149 1.76679580 1.76681827 1.76685675
1.76706720 1.76708090 1.76754847 1.76758827
1.76761428 1.77485845 1.77489827 1.77495708
1.77504767 1.77507808 1.77529700 1.77536143
1.77540416 1.77541392 1.77546027 1.77550200
1.77554062 1.77561846 1.77567828 1.77572946
1.77579327 1.77586891 1.77588854 1.77591166
1.77596178 1.77599048 1.77704507 1.77710931
1.77714899 1.78694246 1.78698866 1.78700450
1.78702743 1.78706911 1.78738159 1.78740088
1.78740841 1.78752121 1.78753381 1.78754948
1.78762063 1.78763725 1.78768188 1.78779303
1.78781604 1.78783485 1.78787150 1.78787734
1.78790328 1.78796079 1.78817408 1.78822485
1.78824136 1.79178317 1.79282875 1.79288374
1.79292469 1.79324145 1.79327740 1.79330130
1.79330612 1.79332289 1.79337120 1.79342177
1.79343695 1.80551149 1.80551593 1.80556834
1.80559210 1.80564766 1.80597523 1.80602639
1.80605740 1.80611246 1.80613377 1.80615970
1.80618508 1.80619833 1.80620151 1.80622888
1.80624826 1.80628134 1.80629199 1.80631337
1.80634488 1.80642251 1.80675182 1.80683955
1.80687409 1.80954665 1.80954999 1.80961514
1.80963086 1.80964299 1.80969611 1.80978728
1.80981070 1.80981788 1.80999827 1.81003298
1.81012063 1.82553653 1.82560162 1.82564638
1.82567921 1.82574110 1.82578093 1.82591277
1.82595119 1.82602598 1.82610772 1.82614543
1.82621411 1.92804798 1.92805747 1.92809793
1.92814959 1.92821192 1.92828637 1.92839341
1.92841691 1.92851106 1.92903623 1.92909400
1.92919058 1.95726243 1.95730232 1.95749260
1.95799623 1.95808013 1.95810323 1.95813327
1.95816370 1.95820557 1.95852247 1.95865129
1.95871779 1.95882716 1.95883701 1.95898588
1.95904120 1.95906990 1.95942062 3.14766495
3.33988233 3.35867575 3.35868252 3.35870458
3.35917842 3.35918481 3.36830464 3.37335292
3.37343136 3.37347966 3.37437563 3.37447918
3.37450805 3.37462006 3.37573618 3.37576104
3.37581514 3.37586625 3.37590576 3.37592787
3.37596925 3.37601100 3.37603278 3.37605369
3.37606814 3.37608454 3.38082816 3.38268154
3.38272036 3.38281505 3.38737922 3.38744090
3.38751617 3.38761118 3.39133394 3.39140985
3.39146624 3.39153502 3.39226479 3.39232559
3.39245181 3.39248728 3.39250501 3.39252963
3.39253925 3.39256379 3.39273358 3.39276344
3.39277028 3.39278262 3.39279134 3.39282055
3.39283958 3.39286918 3.39370288 3.39403945
3.39411116 3.39413642 3.39454571 3.39458109
3.39467019 3.39470885 3.39474096 3.39479157
3.39506779 3.39507804 3.39509755 3.39510531
3.39514112 3.39517814 3.39532744 3.39536239
3.39539003 3.39541171 3.39543590 3.39549224
3.39550324 3.39552950 3.39559530 3.39561488
3.39562103 3.39568297 3.39576237 3.39578451
3.39581630 3.39586650 3.39587014 3.39588242
3.39589028 3.39589871 3.39590943 3.39591786
3.39592814 3.39596065 3.39597518 3.39599463
3.39599802 3.39603569 3.39604330 3.39607700
3.39609481 3.39612102 3.39613706 3.39614164
3.39615648 3.39617016 3.39620277 3.39622217
3.39901754 3.39905181 3.39909197 3.39910029
3.39973074 3.39973917 3.39975615 3.39976767
3.39978164 3.39978779 3.39981477 3.39983268
3.40118229 3.40174125 3.40183958 3.40188600
3.40469337 3.40682268 3.40685149 3.40687849
3.40690720 3.40711191 3.40715779 3.40720531
3.40754949 3.40756271 3.40773970 3.40775693
3.40780356 3.40788056 3.40791434 3.40803664
3.40809310 3.40827114 3.40831433 3.40832752
3.40834859 3.40837752 3.40839659 3.40842810
3.40845765 3.40846756 3.40849984 3.40855850
3.40860186 3.40862018 3.40867070 3.40963338
3.40969383 3.40973193 3.40978922 3.40984778
3.40987923 3.40992195 3.40994233 3.41005587
3.41017936 3.41019693 3.41021017 3.41046542
3.41047902 3.41051973 3.41058680 3.41061460
3.41063611 3.41075640 3.41078278 3.41079516
3.41081346 3.41082743 3.41085821 3.41093403
3.41094556 3.41097015 3.41102320 3.41103786
3.41108354 3.41109760 3.41111420 3.41112135
3.41113769 3.41114073 3.41116295 3.41123874
3.41125710 3.41126825 3.41127791 3.41128112
3.41128532 3.41129329 3.41131081 3.41131637
3.41134812 3.41135892 3.41137651 3.41138833
3.41139427 3.41139846 3.41141150 3.41142026
3.41145694 3.41147677 3.41164014 3.41168396
3.41175574 3.41178818 3.41182224 3.41184189
3.41185149 3.41188329 3.41189238 3.41193790
3.41196192 3.41197246 3.41202985 3.41206293
3.41209130 3.41215581 3.41216900 3.41218950
3.41248008 3.41248673 3.41249875 3.41251401
3.41252386 3.41252913 3.41253786 3.41254213
3.41255521 3.41256528 3.41259409 3.41261390
3.41268525 3.41268903 3.41270414 3.41271282
3.41272611 3.41272876 3.41304927 3.41328082
3.41335227 3.41337139 3.41350629 3.41352737
3.41358153 3.41359929 3.41361837 3.41362000
3.41430661 3.41433366 3.41435728 3.41440547
3.41454984 3.41460679 3.41465302 3.41473354
3.41481405 3.41503619 3.41506742 3.41507333
3.41512318 3.41514709 3.41516054 3.41517457
3.41518629 3.41521239 3.41522671 3.41525204
3.41526357 3.41528141 3.41532550 3.41534775
3.41552300 3.41561295 3.41568875 3.41573188
3.41574847 3.41576745 3.41578938 3.41582269
3.41616634 3.41619639 3.41622031 3.41625142
3.41627401 3.41632243 3.41635306 3.41636307
3.41640634 3.41644155 3.41647793 3.41649942
3.41652438 3.41655310 3.41657452 3.41658948
3.41660413 3.41663437 3.41665632 3.41668306
3.41671760 3.41673406 3.41674853 3.41677702
3.41678569 3.41679764 3.41681952 3.41684740
3.41688881 3.41690523 3.41712950 3.41725621
3.41726866 3.41729376 3.41746064 3.41748742
3.41751165 3.41756855 3.41759642 3.41782278
3.41782783 3.41789249 3.41834284 3.41837816
3.41838987 3.41844445 3.41847964 3.41852075
3.41852674 3.41855080 3.41856702 3.41857637
3.41858053 3.41859299 3.41859856 3.41860426
3.41861513 3.41863317 3.41864694 3.41875848
3.41877577 3.41878707 3.41880547 3.41881367
3.41882764 3.41883246 3.41887879 3.41890209
3.41892684 3.41896363 3.41897681 3.41899302
3.41907490 3.41911680 3.41915474 3.41917963
3.41919050 3.41920678 3.41924124 3.41924553
3.41926873 3.41934343 3.41935392 3.41937889
3.41939919 3.41940258 3.41942481 3.41945137
3.41947275 3.41948912 3.41950487 3.41950742
3.41952460 3.41954076 3.41954897 3.41961482
3.41972367 3.41976662 3.41978426 3.41983026
3.41984100 3.41988020 3.41990251 3.41991713
3.41993255 3.41994933 3.41998962 3.41999334
3.42000109 3.42004137 3.42006220 3.42007995
3.42010330 3.42011734 3.42019607 3.42021978
3.42023540 3.42026420 3.42028687 3.42031426
3.42039831 3.42040203 3.42041539 3.42043774
3.42044436 3.42045576 3.42046438 3.42048536
3.42050063 3.42050626 3.42051775 3.42052599
3.42062900 3.42065184 3.42065375 3.42067990
3.42068974 3.42072978 3.42115849 3.42122608
3.42122725 3.42124519 3.42126887 3.42130284
3.42131932 3.42132854 3.42134930 3.42139236
3.42140412 3.42142704 3.42162780 3.42163841
3.42165727 3.42166684 3.42168901 3.42175024
3.42178431 3.42180033 3.42183180 3.42187152
3.42189287 3.42189826 3.42190748 3.42194242
3.42200345 3.42200810 3.42204632 3.42204968
3.42223627 3.42226564 3.42227656 3.42229587
3.42230322 3.42231296 3.42231749 3.42232899
3.42234088 3.42234470 3.42235052 3.42236104
3.42236622 3.42237533 3.42238232 3.42238938
3.42239559 3.42240429 3.42240964 3.42241655
3.42242431 3.42243516 3.42244327 3.42244625
3.42245377 3.42246141 3.42247017 3.42248197
3.42249886 3.42250672 3.42251396 3.42253386
3.42253498 3.42255331 3.42256804 3.42258563
3.42282024 3.42283600 3.42284264 3.42284866
3.42286121 3.42287889 3.42288541 3.42289457
3.42290164 3.42291657 3.42292384 3.42292988
3.42347743 3.42351311 3.42351880 3.42352939
3.42354144 3.42355073 3.47478301
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21486495 0.21623145 0.21629578 0.21631584
0.21649805 0.21653885 0.21985804 0.22022041
0.22034085 0.22038492 0.22039680 0.22043231
0.23336456 0.23511170 0.23512019 0.23512677
0.23562607 0.23563581 0.23670023 0.23784668
0.23784890 0.23787428 0.23811312 0.23814500
0.23830710 0.23831264 0.23834425 0.23845983
0.23846939 0.23847653 0.24441406 0.24851256
0.24853310 0.24853487 0.24956115 0.24957610
0.24958015 0.24977243 0.24979024 0.24985573
0.25018203 0.25019680 0.25020913 0.25022167
0.25028725 0.25030106 0.25030527 0.25032160
0.25032735 0.25033353 0.25034986 0.25035422
0.25036020 0.25036937 0.25037182 0.25042495
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3.42023847 3.42025224 3.42028098 3.42030248
3.42032895 3.42041452 3.42041573 3.42043016
3.42045341 3.42046190 3.42047000 3.42048420
3.42049815 3.42051831 3.42052365 3.42054025
3.42054608 3.42064188 3.42067267 3.42067605
3.42069760 3.42070672 3.42074449 3.42117542
3.42124082 3.42124702 3.42126364 3.42128837
3.42131889 3.42133597 3.42134786 3.42136852
3.42141501 3.42142197 3.42144612 3.42164787
3.42165243 3.42167309 3.42168523 3.42170836
3.42176796 3.42180057 3.42181802 3.42184772
3.42188938 3.42191006 3.42191526 3.42192585
3.42195705 3.42201873 3.42202790 3.42206241
3.42206422 3.42225360 3.42228219 3.42229242
3.42231028 3.42231887 3.42233158 3.42233362
3.42234384 3.42235318 3.42236049 3.42236913
3.42238034 3.42238470 3.42239152 3.42239703
3.42240710 3.42241116 3.42242133 3.42242814
3.42243290 3.42244152 3.42245272 3.42245883
3.42246283 3.42246932 3.42247867 3.42248971
3.42249806 3.42251427 3.42252182 3.42253470
3.42255089 3.42255190 3.42256722 3.42259207
3.42260309 3.42283369 3.42285016 3.42285711
3.42286325 3.42287874 3.42289855 3.42290586
3.42291500 3.42291894 3.42293386 3.42294145
3.42294885 3.42349041 3.42352694 3.42353424
3.42354584 3.42355766 3.42357778 3.47489337
HOMO - LUMO gap [eV] : -0.053465
HOMO - LUMO gap [eV] : 0.619898
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.061521450127657
-------- Informations at step = 5 ------------
Optimization Method = LBFGS
Total Energy = -2018.0615214501
Real energy change = 0.0023015028
Decrease in energy = NO
Used time = 183.295
Convergence check :
Max. step size = 0.0000000000
Conv. limit for step size = 0.0010000000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = YES
Max. gradient = 0.0010347273
Conv. limit for gradients = 0.0001500000
Conv. for gradients = NO
RMS gradient = 0.0001779026
Conv. limit for RMS grad. = 0.0001000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
***********************************************
* Specific L-BFGS convergence criteria
* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR
* satisfied .... run CONVERGED!
***********************************************
Reevaluating energy at the minimum
Spin 1
Number of electrons: 1025
Number of occupied orbitals: 1025
Number of molecular orbitals: 1025
Spin 2
Number of electrons: 1024
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 6656
Number of independent orbital functions: 6656
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_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.00001752 -2018.0620396359 -2.02E+03
2 OT DIIS 0.15E+00 2.4 0.00001103 -2018.0625315318 -4.92E-04
3 OT DIIS 0.15E+00 2.5 0.00000804 -2018.0628692465 -3.38E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2048.9999999998 0.0000000002
Core density on regular grids: 2048.9999996294 -0.0000003706
Total charge density on r-space grids: -0.0000003704
Total charge density g-space grids: -0.0000003704
Overlap energy of the core charge distribution: 0.00000000339720
Self energy of the core charge distribution: -5258.23499076691678
Core Hamiltonian energy: 1107.78711595865911
Hartree energy: 2749.49461641116659
Exchange-correlation energy: -617.10961085282997
Total energy: -2018.06286924652386
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -2018.0628692465
outer SCF loop converged in 1 iterations or 3 steps
Integrated absolute spin density : 1.1895784559
Ideal and single determinant S**2 : 0.750000 0.757384
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.483592 2.481274 0.035134 0.002318
2 Si 2 2.003442 1.998610 -0.002052 0.004832
3 Si 2 2.002854 1.999922 -0.002776 0.002932
4 Si 2 2.003898 1.998829 -0.002727 0.005070
5 Si 2 2.002557 2.000552 -0.003109 0.002006
6 Si 2 2.003320 1.999803 -0.003123 0.003517
7 Si 2 2.003364 2.000035 -0.003399 0.003329
8 Si 2 2.001284 1.999100 -0.000384 0.002185
9 Si 2 2.001006 1.999167 -0.000174 0.001839
10 Si 2 2.001164 1.998684 0.000152 0.002480
11 Si 2 2.000626 1.999999 -0.000625 0.000626
12 Si 2 2.001615 1.998741 -0.000357 0.002874
13 Si 2 2.000480 1.999282 0.000237 0.001198
14 Si 2 2.001346 1.999158 -0.000504 0.002188
15 Si 2 2.001454 1.998776 -0.000230 0.002679
16 Si 2 2.000898 1.999410 -0.000308 0.001489
17 Si 2 2.000539 1.999450 0.000010 0.001089
18 Si 2 2.001010 1.998312 0.000678 0.002698
19 Si 2 2.000454 1.999662 -0.000115 0.000792
20 Si 2 2.001413 1.998965 -0.000378 0.002448
21 Si 2 2.000505 1.999243 0.000252 0.001263
22 Si 2 2.001532 1.999092 -0.000624 0.002440
23 Si 2 2.000937 1.999127 -0.000063 0.001810
24 Si 2 2.000691 1.999646 -0.000337 0.001044
25 Si 2 2.001613 1.998787 -0.000400 0.002827
26 Si 2 1.991791 1.984172 0.024037 0.007619
27 Si 2 1.999824 1.998876 0.001300 0.000949
28 Si 2 2.001429 1.998091 0.000480 0.003337
29 Si 2 2.003176 2.000124 -0.003301 0.003052
30 Si 2 2.004528 1.999379 -0.003907 0.005148
31 Si 2 2.002023 1.998977 -0.000999 0.003046
32 Si 2 2.000982 1.998599 0.000419 0.002384
33 Si 2 2.000657 1.999435 -0.000093 0.001222
34 Si 2 2.002018 1.998172 -0.000190 0.003846
35 Si 2 2.001469 1.998801 -0.000270 0.002669
36 Si 2 2.001992 1.998790 -0.000782 0.003202
37 Si 2 2.000272 1.999721 0.000007 0.000551
38 Si 2 2.001117 1.998729 0.000154 0.002387
39 Si 2 2.001230 1.998910 -0.000140 0.002320
40 Si 2 2.001106 1.999328 -0.000434 0.001778
41 Si 2 2.000729 1.998985 0.000286 0.001745
42 Si 2 2.001331 1.998584 0.000085 0.002747
43 Si 2 2.000495 1.999643 -0.000139 0.000852
44 Si 2 2.001304 1.998876 -0.000180 0.002428
45 Si 2 2.000370 1.999092 0.000538 0.001278
46 Si 2 2.001184 1.999206 -0.000390 0.001978
47 Si 2 2.001250 1.998880 -0.000130 0.002369
48 Si 2 2.000896 1.999612 -0.000509 0.001284
49 Si 2 2.000268 1.999837 -0.000106 0.000431
50 Si 2 2.000811 1.998407 0.000782 0.002404
51 Si 2 2.000518 1.999172 0.000310 0.001346
52 Si 2 2.001570 1.999079 -0.000650 0.002491
53 Si 2 2.000213 1.999086 0.000701 0.001127
54 Si 2 2.001094 1.999498 -0.000592 0.001595
55 Si 2 2.000962 1.998982 0.000056 0.001980
56 Si 2 2.000756 1.999779 -0.000535 0.000978
57 Si 2 2.000887 1.998873 0.000240 0.002014
58 Si 2 2.001417 1.998348 0.000235 0.003069
59 Si 2 2.000149 1.999027 0.000824 0.001122
60 Si 2 2.001147 1.999463 -0.000610 0.001684
61 Si 2 2.001037 1.999105 -0.000142 0.001933
62 Si 2 2.001897 1.999026 -0.000923 0.002872
63 Si 2 2.001523 1.998703 -0.000226 0.002820
64 Si 2 2.000960 1.999659 -0.000619 0.001301
65 Si 2 2.000440 1.999081 0.000479 0.001360
66 Si 2 2.001323 1.998515 0.000162 0.002808
67 Si 2 2.001116 1.998754 0.000130 0.002362
68 Si 2 2.002256 1.998524 -0.000780 0.003732
69 Si 2 2.000407 1.999748 -0.000156 0.000659
70 Si 2 2.000859 1.999083 0.000058 0.001776
71 Si 2 2.001414 1.998940 -0.000355 0.002474
72 Si 2 2.000913 1.999283 -0.000197 0.001630
73 Si 2 2.000486 1.999436 0.000078 0.001049
74 Si 2 2.001255 1.998641 0.000104 0.002614
75 Si 2 2.000333 1.999585 0.000082 0.000748
76 Si 2 2.001347 1.998521 0.000132 0.002827
77 Si 2 2.000312 1.999390 0.000298 0.000921
78 Si 2 2.001187 1.999191 -0.000377 0.001996
79 Si 2 2.001277 1.999124 -0.000401 0.002153
80 Si 2 2.000858 1.999520 -0.000378 0.001338
81 Si 2 2.000329 1.999398 0.000273 0.000931
82 Si 2 2.000951 1.998623 0.000426 0.002328
83 Si 2 2.000550 1.999053 0.000398 0.001497
84 Si 2 2.001542 1.999082 -0.000624 0.002459
85 Si 2 2.000499 1.999245 0.000256 0.001255
86 Si 2 2.001184 1.999203 -0.000387 0.001982
87 Si 2 2.001060 1.998894 0.000045 0.002166
88 Si 2 2.000953 1.999742 -0.000695 0.001212
89 Si 2 2.000772 1.999365 -0.000137 0.001407
90 Si 2 2.001202 1.998544 0.000254 0.002659
91 Si 2 2.000268 1.998819 0.000913 0.001449
92 Si 2 2.001728 1.999200 -0.000928 0.002528
93 Si 2 2.001167 1.999263 -0.000430 0.001905
94 Si 2 2.001628 1.998686 -0.000314 0.002941
95 Si 2 2.001759 1.998429 -0.000187 0.003330
96 Si 2 2.001534 1.999442 -0.000977 0.002092
97 Si 2 2.000471 1.998923 0.000606 0.001548
98 Si 2 2.001634 1.997234 0.001133 0.004400
99 Si 2 2.001634 1.997754 0.000612 0.003880
100 Si 2 1.997799 1.982181 0.020020 0.015618
101 Si 2 2.002589 2.000635 -0.003224 0.001954
102 Si 2 2.001037 1.999566 -0.000603 0.001472
103 Si 2 2.004159 1.999759 -0.003919 0.004400
104 Si 2 2.000391 1.998206 0.001404 0.002185
105 Si 2 2.000355 1.998744 0.000901 0.001610
106 Si 2 2.001159 1.998558 0.000283 0.002601
107 Si 2 2.000359 1.999707 -0.000067 0.000652
108 Si 2 2.001207 1.999027 -0.000234 0.002180
109 Si 2 2.000714 1.999480 -0.000194 0.001235
110 Si 2 2.000982 1.999427 -0.000408 0.001555
111 Si 2 2.001770 1.999298 -0.001068 0.002472
112 Si 2 2.000482 1.999531 -0.000013 0.000951
113 Si 2 2.000190 1.999727 0.000084 0.000463
114 Si 2 2.001409 1.998195 0.000396 0.003215
115 Si 2 2.000576 1.999386 0.000037 0.001190
116 Si 2 2.001292 1.999180 -0.000472 0.002112
117 Si 2 2.000818 1.999314 -0.000132 0.001505
118 Si 2 2.001230 1.998979 -0.000210 0.002251
119 Si 2 2.001033 1.999029 -0.000061 0.002004
120 Si 2 2.000641 1.999928 -0.000570 0.000713
121 Si 2 2.001045 1.998413 0.000542 0.002632
122 Si 2 2.003336 1.998032 -0.001368 0.005304
123 Si 2 2.000571 1.999189 0.000240 0.001382
124 Si 2 2.002727 1.999802 -0.002529 0.002924
125 Si 2 2.003804 2.000009 -0.003813 0.003795
126 Si 2 2.002116 1.998351 -0.000467 0.003766
127 Si 2 2.002105 1.998187 -0.000292 0.003918
128 Si 2 2.002507 2.000221 -0.002727 0.002286
129 Si 2 2.002410 1.998104 -0.000514 0.004306
130 Si 2 2.000625 1.999069 0.000306 0.001556
131 Si 2 2.001641 1.998971 -0.000613 0.002670
132 Si 2 2.001400 1.999223 -0.000623 0.002177
133 Si 2 2.001401 1.998628 -0.000029 0.002773
134 Si 2 2.001049 1.999613 -0.000662 0.001437
135 Si 2 2.000823 1.998829 0.000348 0.001994
136 Si 2 2.001345 1.999157 -0.000502 0.002188
137 Si 2 2.002453 1.997535 0.000012 0.004919
138 Si 2 2.000139 1.999277 0.000583 0.000862
139 Si 2 2.000770 1.999480 -0.000250 0.001290
140 Si 2 2.000421 1.999606 -0.000027 0.000815
141 Si 2 2.001527 1.998533 -0.000059 0.002994
142 Si 2 2.001071 1.999244 -0.000315 0.001827
143 Si 2 2.000928 1.998868 0.000204 0.002060
144 Si 2 2.001068 1.999418 -0.000485 0.001650
145 Si 2 2.001384 1.998629 -0.000014 0.002755
146 Si 2 1.999719 1.998628 0.001653 0.001091
147 Si 2 2.000936 1.999210 -0.000146 0.001726
148 Si 2 2.000568 1.999705 -0.000274 0.000863
149 Si 2 2.001470 1.998895 -0.000364 0.002575
150 Si 2 2.000936 1.999363 -0.000299 0.001573
151 Si 2 2.000536 1.999624 -0.000161 0.000912
152 Si 2 2.001017 1.999468 -0.000486 0.001549
153 Si 2 2.002132 1.997773 0.000095 0.004359
154 Si 2 2.000428 1.998314 0.001258 0.002115
155 Si 2 2.000785 1.999321 -0.000106 0.001463
156 Si 2 2.000408 1.999855 -0.000263 0.000553
157 Si 2 2.002471 1.998742 -0.001213 0.003729
158 Si 2 2.001835 1.999162 -0.000997 0.002673
159 Si 2 2.001125 1.999137 -0.000262 0.001988
160 Si 2 2.001350 1.999210 -0.000560 0.002140
161 Si 2 2.001356 1.998544 0.000101 0.002812
162 Si 2 2.000529 1.999186 0.000285 0.001343
163 Si 2 2.001536 1.998794 -0.000331 0.002742
164 Si 2 2.001260 1.999222 -0.000482 0.002037
165 Si 2 2.001116 1.998973 -0.000089 0.002143
166 Si 2 2.000818 1.999590 -0.000407 0.001228
167 Si 2 2.000653 1.998531 0.000816 0.002122
168 Si 2 2.001271 1.999373 -0.000644 0.001899
169 Si 2 2.001629 1.998782 -0.000411 0.002847
170 Si 2 2.000079 1.999379 0.000542 0.000699
171 Si 2 2.000522 1.999517 -0.000039 0.001005
172 Si 2 2.000256 1.999588 0.000156 0.000668
173 Si 2 2.001247 1.999004 -0.000251 0.002243
174 Si 2 2.000962 1.999626 -0.000588 0.001336
175 Si 2 2.000890 1.998980 0.000130 0.001911
176 Si 2 2.000832 1.999641 -0.000472 0.001191
177 Si 2 2.001040 1.998982 -0.000022 0.002057
178 Si 2 1.999973 1.999167 0.000861 0.000806
179 Si 2 2.000811 1.999170 0.000019 0.001641
180 Si 2 2.000522 1.999753 -0.000274 0.000769
181 Si 2 2.001314 1.999156 -0.000470 0.002157
182 Si 2 2.001020 1.999677 -0.000697 0.001343
183 Si 2 2.000580 1.999460 -0.000041 0.001120
184 Si 2 2.000865 1.999656 -0.000521 0.001209
185 Si 2 2.001707 1.998764 -0.000471 0.002943
186 Si 2 2.000074 1.998749 0.001177 0.001324
187 Si 2 2.000601 1.999168 0.000231 0.001433
188 Si 2 2.000399 2.000060 -0.000460 0.000339
189 Si 2 2.001767 1.998837 -0.000604 0.002930
190 Si 2 2.001516 1.999350 -0.000866 0.002165
191 Si 2 2.001213 1.998968 -0.000180 0.002245
192 Si 2 2.001309 1.999319 -0.000628 0.001990
193 Si 2 2.001334 1.999021 -0.000355 0.002314
194 Si 2 2.000403 1.999188 0.000409 0.001215
195 Si 2 2.001727 1.998544 -0.000270 0.003183
196 Si 2 2.001382 1.998860 -0.000243 0.002522
197 Si 2 2.001017 1.999082 -0.000099 0.001935
198 Si 2 2.000808 1.999554 -0.000362 0.001254
199 Si 2 2.000940 1.998716 0.000344 0.002224
200 Si 2 2.001309 1.999319 -0.000628 0.001990
201 Si 2 2.001285 1.999035 -0.000320 0.002250
202 Si 2 2.000044 1.999430 0.000526 0.000614
203 Si 2 2.000547 1.999503 -0.000049 0.001044
204 Si 2 2.000412 1.999594 -0.000006 0.000818
205 Si 2 2.001325 1.999156 -0.000481 0.002169
206 Si 2 2.000971 1.999367 -0.000338 0.001604
207 Si 2 2.001033 1.999205 -0.000238 0.001828
208 Si 2 2.001071 1.999545 -0.000616 0.001526
209 Si 2 2.000927 1.999216 -0.000144 0.001711
210 Si 2 1.999773 1.999199 0.001029 0.000574
211 Si 2 2.000541 1.999158 0.000301 0.001382
212 Si 2 2.000579 1.999720 -0.000299 0.000859
213 Si 2 2.001396 1.999100 -0.000496 0.002296
214 Si 2 2.001025 1.999337 -0.000362 0.001688
215 Si 2 2.000613 1.999619 -0.000232 0.000993
216 Si 2 2.000900 1.999663 -0.000563 0.001237
217 Si 2 2.001641 1.998843 -0.000484 0.002798
218 Si 2 2.000364 1.998805 0.000831 0.001559
219 Si 2 2.000637 1.999033 0.000330 0.001604
220 Si 2 2.000562 2.000028 -0.000590 0.000534
221 Si 2 2.001989 1.998518 -0.000507 0.003471
222 Si 2 2.001555 1.999092 -0.000647 0.002463
223 Si 2 2.001273 1.999050 -0.000323 0.002222
224 Si 2 2.001391 1.999340 -0.000731 0.002050
225 Si 2 2.002053 1.997762 0.000185 0.004290
226 Si 2 2.000431 1.998941 0.000628 0.001489
227 Si 2 2.001591 1.998796 -0.000387 0.002794
228 Si 2 2.001174 1.999321 -0.000494 0.001853
229 Si 2 2.001792 1.998875 -0.000667 0.002918
230 Si 2 2.000799 1.999618 -0.000417 0.001180
231 Si 2 2.001159 1.999015 -0.000174 0.002145
232 Si 2 2.001069 1.999083 -0.000152 0.001985
233 Si 2 2.001362 1.998863 -0.000225 0.002499
234 Si 2 2.000142 1.999274 0.000584 0.000868
235 Si 2 2.000729 1.999418 -0.000147 0.001311
236 Si 2 2.000090 1.999436 0.000474 0.000654
237 Si 2 2.001642 1.998797 -0.000438 0.002845
238 Si 2 2.000838 1.999413 -0.000251 0.001426
239 Si 2 2.001203 1.999279 -0.000482 0.001924
240 Si 2 2.000986 1.999109 -0.000095 0.001876
241 Si 2 2.001007 1.999076 -0.000083 0.001931
242 Si 2 1.999966 1.998889 0.001145 0.001077
243 Si 2 2.000933 1.999208 -0.000140 0.001725
244 Si 2 2.000460 1.999732 -0.000192 0.000727
245 Si 2 2.001833 1.998592 -0.000426 0.003241
246 Si 2 2.000974 1.999105 -0.000078 0.001869
247 Si 2 2.000705 1.999781 -0.000486 0.000924
248 Si 2 2.000819 1.999543 -0.000362 0.001276
249 Si 2 2.002044 1.998334 -0.000378 0.003710
250 Si 2 2.000724 1.998294 0.000982 0.002429
251 Si 2 2.000838 1.999244 -0.000082 0.001594
252 Si 2 2.000361 2.000054 -0.000415 0.000307
253 Si 2 2.002474 1.998081 -0.000556 0.004393
254 Si 2 2.001523 1.998919 -0.000442 0.002605
255 Si 2 2.001454 1.999017 -0.000471 0.002437
256 Si 2 2.001194 1.999326 -0.000520 0.001867
257 Si 2 2.000625 1.999414 -0.000039 0.001210
258 Si 2 2.001176 1.998945 -0.000120 0.002231
259 Si 2 2.001187 1.999212 -0.000399 0.001975
260 Si 2 2.001714 1.998823 -0.000537 0.002891
261 Si 2 1.999967 1.999723 0.000310 0.000245
262 Si 2 2.000870 1.999644 -0.000514 0.001226
263 Si 2 2.000625 1.998821 0.000553 0.001804
264 Si 2 2.000705 1.999447 -0.000152 0.001258
265 Si 2 2.000546 1.999372 0.000082 0.001174
266 Si 2 2.000780 1.999183 0.000037 0.001597
267 Si 2 1.999925 1.999364 0.000711 0.000561
268 Si 2 2.000765 1.999561 -0.000326 0.001204
269 Si 2 2.000225 1.999809 -0.000034 0.000416
270 Si 2 2.000764 1.999367 -0.000131 0.001396
271 Si 2 2.000772 1.999072 0.000156 0.001700
272 Si 2 2.000361 1.999871 -0.000231 0.000490
273 Si 2 2.000172 1.999251 0.000577 0.000922
274 Si 2 2.000602 1.999185 0.000213 0.001417
275 Si 2 2.000493 1.999628 -0.000121 0.000864
276 Si 2 2.000945 1.999468 -0.000414 0.001477
277 Si 2 2.000297 1.999813 -0.000110 0.000483
278 Si 2 2.001020 1.999137 -0.000157 0.001883
279 Si 2 2.000492 1.999451 0.000057 0.001041
280 Si 2 2.000375 1.999596 0.000029 0.000780
281 Si 2 2.000849 1.998942 0.000210 0.001907
282 Si 2 2.001032 1.998959 0.000009 0.002074
283 Si 2 2.000569 1.999904 -0.000473 0.000665
284 Si 2 2.000875 1.999300 -0.000174 0.001575
285 Si 2 2.000736 1.999398 -0.000134 0.001338
286 Si 2 2.001577 1.999179 -0.000756 0.002398
287 Si 2 2.000951 1.998938 0.000110 0.002013
288 Si 2 2.000904 1.999281 -0.000185 0.001623
289 Si 2 2.000389 1.999632 -0.000021 0.000756
290 Si 2 2.001026 1.998957 0.000017 0.002069
291 Si 2 2.001101 1.998789 0.000110 0.002312
292 Si 2 2.001834 1.998879 -0.000713 0.002955
293 Si 2 1.999851 1.999739 0.000410 0.000112
294 Si 2 2.000573 1.999828 -0.000402 0.000745
295 Si 2 2.000648 1.998521 0.000831 0.002128
296 Si 2 2.000630 1.999566 -0.000196 0.001064
297 Si 2 2.000227 1.999603 0.000170 0.000624
298 Si 2 2.000655 1.999282 0.000064 0.001373
299 Si 2 2.000100 1.999637 0.000263 0.000462
300 Si 2 2.000723 1.999652 -0.000375 0.001071
301 Si 2 2.000026 1.999944 0.000030 0.000082
302 Si 2 2.000783 1.999825 -0.000608 0.000959
303 Si 2 2.000684 1.999193 0.000123 0.001490
304 Si 2 2.000316 1.999833 -0.000149 0.000483
305 Si 2 1.999900 1.999347 0.000753 0.000552
306 Si 2 2.000463 1.999437 0.000100 0.001026
307 Si 2 2.000281 1.999705 0.000014 0.000577
308 Si 2 2.000726 1.999671 -0.000397 0.001055
309 Si 2 2.000188 1.999860 -0.000049 0.000328
310 Si 2 2.000848 1.999622 -0.000470 0.001227
311 Si 2 2.000355 1.999487 0.000158 0.000869
312 Si 2 2.000184 1.999491 0.000325 0.000693
313 Si 2 2.000586 1.999095 0.000318 0.001491
314 Si 2 2.001027 1.999127 -0.000154 0.001900
315 Si 2 2.000427 1.999748 -0.000175 0.000679
316 Si 2 2.000776 1.999694 -0.000469 0.001082
317 Si 2 2.000765 1.999261 -0.000026 0.001505
318 Si 2 2.001434 1.999145 -0.000579 0.002289
319 Si 2 2.000973 1.998915 0.000112 0.002058
320 Si 2 2.000640 1.999106 0.000254 0.001533
321 Si 2 2.000403 1.999505 0.000092 0.000897
322 Si 2 2.001019 1.998941 0.000040 0.002079
323 Si 2 2.001100 1.999088 -0.000188 0.002012
324 Si 2 2.001660 1.999021 -0.000681 0.002638
325 Si 2 1.999882 1.999465 0.000653 0.000417
326 Si 2 2.000549 1.999779 -0.000328 0.000770
327 Si 2 2.000477 1.998990 0.000532 0.001487
328 Si 2 2.000822 1.999608 -0.000430 0.001214
329 Si 2 2.000174 1.999712 0.000113 0.000462
330 Si 2 2.000500 1.999194 0.000305 0.001306
331 Si 2 2.000073 1.999555 0.000372 0.000519
332 Si 2 2.000831 1.999574 -0.000404 0.001257
333 Si 2 2.000106 1.999774 0.000120 0.000331
334 Si 2 2.000650 1.999664 -0.000314 0.000987
335 Si 2 2.000757 1.999256 -0.000013 0.001501
336 Si 2 2.000422 1.999812 -0.000234 0.000611
337 Si 2 1.999823 1.999731 0.000446 0.000093
338 Si 2 2.000394 1.999411 0.000195 0.000983
339 Si 2 2.000326 1.999569 0.000105 0.000758
340 Si 2 2.000951 1.999577 -0.000527 0.001374
341 Si 2 2.000295 1.999763 -0.000059 0.000532
342 Si 2 2.000744 1.999535 -0.000279 0.001208
343 Si 2 2.000409 1.999610 -0.000019 0.000798
344 Si 2 2.000273 1.999659 0.000068 0.000614
345 Si 2 2.000607 1.999266 0.000126 0.001341
346 Si 2 2.000988 1.999024 -0.000012 0.001964
347 Si 2 2.000322 1.999534 0.000144 0.000787
348 Si 2 2.000720 1.999574 -0.000294 0.001147
349 Si 2 2.000820 1.999128 0.000053 0.001692
350 Si 2 2.001421 1.999189 -0.000609 0.002232
351 Si 2 2.001077 1.999250 -0.000327 0.001827
352 Si 2 2.000498 1.999070 0.000432 0.001429
353 Si 2 2.000371 1.999545 0.000084 0.000826
354 Si 2 2.001271 1.998908 -0.000180 0.002363
355 Si 2 2.001381 1.999074 -0.000455 0.002307
356 Si 2 2.001450 1.998859 -0.000310 0.002591
357 Si 2 2.000166 1.999351 0.000483 0.000816
358 Si 2 2.000467 1.999606 -0.000073 0.000861
359 Si 2 2.000913 1.999124 -0.000037 0.001790
360 Si 2 2.000649 1.999717 -0.000366 0.000932
361 Si 2 2.000232 1.999553 0.000215 0.000679
362 Si 2 2.000764 1.999257 -0.000021 0.001507
363 Si 2 2.000291 1.999473 0.000236 0.000819
364 Si 2 2.000662 1.999531 -0.000193 0.001131
365 Si 2 2.000457 1.999637 -0.000094 0.000820
366 Si 2 2.000676 1.999348 -0.000024 0.001327
367 Si 2 2.000962 1.999088 -0.000051 0.001874
368 Si 2 2.000333 1.999836 -0.000169 0.000496
369 Si 2 1.999975 1.999544 0.000481 0.000431
370 Si 2 2.000454 1.999390 0.000156 0.001063
371 Si 2 2.000430 1.999613 -0.000043 0.000817
372 Si 2 2.000808 1.999207 -0.000015 0.001601
373 Si 2 2.000611 1.999595 -0.000206 0.001015
374 Si 2 2.000734 1.999318 -0.000053 0.001416
375 Si 2 2.000697 1.999530 -0.000227 0.001167
376 Si 2 1.999937 1.999612 0.000450 0.000325
377 Si 2 2.000637 1.999163 0.000200 0.001474
378 Si 2 2.000998 1.998933 0.000069 0.002065
379 Si 2 2.000300 1.999771 -0.000070 0.000529
380 Si 2 2.000458 1.999332 0.000210 0.001127
381 Si 2 2.000998 1.999065 -0.000063 0.001933
382 Si 2 2.001252 1.999203 -0.000455 0.002049
383 Si 2 2.001230 1.999132 -0.000362 0.002097
384 Si 2 2.000492 1.999570 -0.000062 0.000921
385 Si 2 2.001746 1.998692 -0.000438 0.003055
386 Si 2 2.000462 1.998379 0.001159 0.002083
387 Si 2 1.996268 1.983334 0.020398 0.012934
388 Si 2 2.001880 1.997409 0.000711 0.004471
389 Si 2 2.001167 1.999577 -0.000744 0.001590
390 Si 2 2.002468 2.000251 -0.002719 0.002217
391 Si 2 2.003047 2.000266 -0.003313 0.002782
392 Si 2 2.002343 1.997552 0.000105 0.004791
393 Si 2 2.001334 1.998407 0.000260 0.002927
394 Si 2 2.000701 1.999296 0.000003 0.001405
395 Si 2 2.001493 1.998938 -0.000431 0.002555
396 Si 2 2.000566 1.999409 0.000025 0.001157
397 Si 2 2.001069 1.999299 -0.000368 0.001770
398 Si 2 2.000899 1.999460 -0.000359 0.001439
399 Si 2 2.001041 1.999581 -0.000622 0.001460
400 Si 2 2.001705 1.998906 -0.000611 0.002798
401 Si 2 2.001187 1.998913 -0.000100 0.002274
402 Si 2 2.000717 1.999357 -0.000074 0.001361
403 Si 2 2.001690 1.998947 -0.000637 0.002743
404 Si 2 2.000698 1.999238 0.000065 0.001460
405 Si 2 2.001192 1.998990 -0.000182 0.002201
406 Si 2 2.000991 1.999464 -0.000455 0.001528
407 Si 2 2.000560 1.999285 0.000155 0.001275
408 Si 2 2.001762 1.998849 -0.000611 0.002914
409 Si 2 2.002359 1.997751 -0.000110 0.004608
410 Si 2 2.002537 1.999674 -0.002211 0.002863
411 Si 2 2.003165 1.999571 -0.002735 0.003594
412 Si 2 2.000698 1.998924 0.000379 0.001774
413 Si 2 2.001801 1.998664 -0.000466 0.003137
414 Si 2 2.003714 1.999770 -0.003485 0.003944
415 Si 2 2.001336 1.998804 -0.000140 0.002531
416 Si 2 2.003475 1.999192 -0.002666 0.004283
417 Si 2 2.001542 1.998517 -0.000059 0.003026
418 Si 2 2.000928 1.998754 0.000318 0.002175
419 Si 2 2.002420 1.998436 -0.000855 0.003984
420 Si 2 2.001357 1.999041 -0.000399 0.002316
421 Si 2 2.000662 1.999562 -0.000224 0.001099
422 Si 2 2.000428 1.999483 0.000089 0.000946
423 Si 2 2.000766 1.999108 0.000126 0.001659
424 Si 2 2.001781 1.999016 -0.000797 0.002764
425 Si 2 2.001066 1.999349 -0.000415 0.001718
426 Si 2 2.000657 1.999143 0.000200 0.001514
427 Si 2 2.001380 1.998638 -0.000019 0.002742
428 Si 2 2.000635 1.999623 -0.000258 0.001011
429 Si 2 2.000838 1.999580 -0.000418 0.001258
430 Si 2 2.000535 1.999657 -0.000192 0.000878
431 Si 2 2.000719 1.999269 0.000012 0.001450
432 Si 2 2.001742 1.999101 -0.000842 0.002641
433 Si 2 2.000843 1.999159 -0.000001 0.001684
434 Si 2 2.000617 1.999376 0.000007 0.001241
435 Si 2 2.001644 1.998890 -0.000534 0.002753
436 Si 2 2.000756 1.999544 -0.000300 0.001211
437 Si 2 2.000803 1.999452 -0.000255 0.001350
438 Si 2 2.000662 1.999593 -0.000256 0.001069
439 Si 2 2.000496 1.999075 0.000429 0.001421
440 Si 2 2.001528 1.998986 -0.000514 0.002542
441 Si 2 2.001664 1.998818 -0.000482 0.002846
442 Si 2 2.001287 1.999130 -0.000417 0.002157
443 Si 2 2.001680 1.998896 -0.000576 0.002784
444 Si 2 2.000588 1.999331 0.000081 0.001258
445 Si 2 2.001605 1.998791 -0.000396 0.002814
446 Si 2 2.001599 1.998515 -0.000114 0.003084
447 Si 2 2.001071 1.998767 0.000162 0.002303
448 Si 2 2.001678 1.998981 -0.000659 0.002698
449 Si 2 2.001127 1.999208 -0.000334 0.001919
450 Si 2 2.000949 1.998855 0.000196 0.002094
451 Si 2 2.002036 1.998632 -0.000668 0.003404
452 Si 2 2.001611 1.998940 -0.000551 0.002671
453 Si 2 2.000809 1.999229 -0.000039 0.001580
454 Si 2 2.000397 1.999186 0.000417 0.001211
455 Si 2 2.000934 1.999182 -0.000116 0.001751
456 Si 2 2.002198 1.998810 -0.001008 0.003388
457 Si 2 2.000973 1.999252 -0.000226 0.001721
458 Si 2 2.000614 1.999102 0.000284 0.001511
459 Si 2 2.001266 1.999071 -0.000337 0.002196
460 Si 2 2.000697 1.999629 -0.000326 0.001068
461 Si 2 2.000894 1.999515 -0.000409 0.001379
462 Si 2 2.000583 1.999502 -0.000086 0.001081
463 Si 2 2.000839 1.999027 0.000133 0.001812
464 Si 2 2.001696 1.999095 -0.000791 0.002602
465 Si 2 2.000614 1.999476 -0.000089 0.001138
466 Si 2 2.000496 1.999227 0.000277 0.001269
467 Si 2 2.001671 1.998726 -0.000397 0.002945
468 Si 2 2.000807 1.999322 -0.000129 0.001485
469 Si 2 2.000995 1.999563 -0.000558 0.001431
470 Si 2 2.000594 1.999585 -0.000179 0.001009
471 Si 2 2.000501 1.999127 0.000372 0.001374
472 Si 2 2.001685 1.998558 -0.000242 0.003127
473 Si 2 2.001262 1.999223 -0.000486 0.002039
474 Si 2 2.000751 1.999201 0.000048 0.001551
475 Si 2 2.001264 1.998907 -0.000171 0.002356
476 Si 2 2.000460 1.999203 0.000338 0.001257
477 Si 2 2.001569 1.999095 -0.000664 0.002474
478 Si 2 2.001182 1.998893 -0.000075 0.002289
479 Si 2 2.000990 1.999034 -0.000024 0.001956
480 Si 2 2.001976 1.998720 -0.000696 0.003256
481 Si 2 2.000926 1.998473 0.000600 0.002453
482 Si 2 2.001347 1.998894 -0.000241 0.002453
483 Si 2 2.004152 1.998751 -0.002903 0.005401
484 Si 2 2.002570 1.999542 -0.002112 0.003028
485 Si 2 2.001035 1.998972 -0.000007 0.002063
486 Si 2 2.000545 1.999157 0.000298 0.001388
487 Si 2 2.002845 2.000357 -0.003202 0.002488
488 Si 2 2.003477 1.999317 -0.002794 0.004160
489 Si 2 2.001172 1.998962 -0.000134 0.002210
490 Si 2 2.000796 1.999220 -0.000016 0.001575
491 Si 2 2.001705 1.998752 -0.000457 0.002953
492 Si 2 2.000506 1.999611 -0.000118 0.000895
493 Si 2 2.001293 1.999078 -0.000371 0.002215
494 Si 2 2.000496 1.999474 0.000030 0.001022
495 Si 2 2.001024 1.998998 -0.000022 0.002026
496 Si 2 2.001474 1.999047 -0.000521 0.002427
497 Si 2 2.000732 1.999252 0.000017 0.001480
498 Si 2 2.000478 1.999248 0.000273 0.001230
499 Si 2 2.001631 1.998791 -0.000422 0.002839
500 Si 2 2.000391 1.999239 0.000370 0.001152
501 Si 2 2.001395 1.999222 -0.000618 0.002173
502 Si 2 2.000537 1.999675 -0.000212 0.000863
503 Si 2 2.000686 1.999121 0.000193 0.001565
504 Si 2 2.001570 1.999004 -0.000574 0.002567
505 Si 2 2.001375 1.999004 -0.000379 0.002372
506 Si 2 2.000692 1.998247 0.001061 0.002445
507 Si 2 2.001956 1.997600 0.000444 0.004355
508 Si 2 1.999866 1.997976 0.002158 0.001889
509 Si 2 2.002235 1.999010 -0.001245 0.003226
510 Si 2 2.001284 1.999421 -0.000704 0.001863
511 Si 2 2.001561 1.999129 -0.000690 0.002432
512 Si 2 1.995567 1.983726 0.020707 0.011841
# Total charge and spin 1025.000000 1024.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.544 2.537 0.007 -0.081
2 Si 2 4.000 2.003 1.999 0.004 -0.002
3 Si 2 4.000 2.002 1.999 0.003 -0.002
4 Si 2 4.000 2.003 1.999 0.004 -0.002
5 Si 2 4.000 2.002 1.999 0.003 -0.001
6 Si 2 4.000 2.003 1.999 0.004 -0.002
7 Si 2 4.000 2.003 1.999 0.003 -0.002
8 Si 2 4.000 2.002 1.999 0.003 -0.001
9 Si 2 4.000 2.001 1.999 0.002 -0.000
10 Si 2 4.000 2.001 1.999 0.002 -0.001
11 Si 2 4.000 2.001 2.000 0.001 -0.000
12 Si 2 4.000 2.002 1.999 0.003 -0.001
13 Si 2 4.000 2.001 1.999 0.002 -0.000
14 Si 2 4.000 2.001 1.999 0.002 -0.001
15 Si 2 4.000 2.001 1.999 0.003 -0.000
16 Si 2 4.000 2.001 1.999 0.002 -0.000
17 Si 2 4.000 2.001 1.999 0.001 0.000
18 Si 2 4.000 2.002 1.999 0.003 -0.000
19 Si 2 4.000 2.001 1.999 0.001 -0.000
20 Si 2 4.000 2.001 1.999 0.002 -0.000
21 Si 2 4.000 2.001 1.999 0.002 -0.000
22 Si 2 4.000 2.001 1.999 0.002 -0.000
23 Si 2 4.000 2.001 1.999 0.002 -0.000
24 Si 2 4.000 2.001 1.999 0.001 0.000
25 Si 2 4.000 2.002 1.999 0.003 -0.000
26 Si 2 4.000 1.973 1.967 0.006 0.059
27 Si 2 4.000 2.000 1.999 0.002 0.001
28 Si 2 4.000 2.001 1.998 0.003 0.000
29 Si 2 4.000 2.002 1.999 0.004 -0.001
30 Si 2 4.000 2.003 1.999 0.005 -0.002
31 Si 2 4.000 2.002 1.999 0.003 -0.001
32 Si 2 4.000 2.001 1.998 0.002 0.001
33 Si 2 4.000 2.001 1.999 0.002 -0.000
34 Si 2 4.000 2.002 1.999 0.003 -0.001
35 Si 2 4.000 2.002 1.999 0.003 -0.001
36 Si 2 4.000 2.002 1.999 0.003 -0.001
37 Si 2 4.000 2.000 1.999 0.001 0.000
38 Si 2 4.000 2.002 1.999 0.003 -0.001
39 Si 2 4.000 2.001 1.999 0.002 -0.000
40 Si 2 4.000 2.001 1.999 0.002 -0.000
41 Si 2 4.000 2.001 1.999 0.002 0.000
42 Si 2 4.000 2.001 1.999 0.002 -0.000
43 Si 2 4.000 2.001 1.999 0.001 -0.000
44 Si 2 4.000 2.001 1.999 0.002 -0.001
45 Si 2 4.000 2.001 1.999 0.002 -0.000
46 Si 2 4.000 2.001 1.999 0.002 -0.001
47 Si 2 4.000 2.001 1.999 0.002 -0.000
48 Si 2 4.000 2.001 1.999 0.001 -0.000
49 Si 2 4.000 2.000 1.999 0.001 0.000
50 Si 2 4.000 2.001 1.999 0.002 -0.000
51 Si 2 4.000 2.001 1.999 0.002 -0.000
52 Si 2 4.000 2.001 1.999 0.002 -0.001
53 Si 2 4.000 2.001 1.999 0.002 0.000
54 Si 2 4.000 2.001 1.999 0.002 -0.000
55 Si 2 4.000 2.001 1.999 0.002 -0.000
56 Si 2 4.000 2.000 1.999 0.001 0.000
57 Si 2 4.000 2.001 1.999 0.002 0.000
58 Si 2 4.000 2.002 1.999 0.003 -0.000
59 Si 2 4.000 2.001 1.999 0.002 0.000
60 Si 2 4.000 2.001 1.999 0.002 -0.000
61 Si 2 4.000 2.001 1.999 0.002 0.000
62 Si 2 4.000 2.002 1.999 0.003 -0.001
63 Si 2 4.000 2.001 1.999 0.002 -0.000
64 Si 2 4.000 2.001 1.999 0.001 0.000
65 Si 2 4.000 2.001 1.999 0.002 -0.000
66 Si 2 4.000 2.001 1.999 0.002 -0.000
67 Si 2 4.000 2.001 1.999 0.002 -0.000
68 Si 2 4.000 2.002 1.999 0.003 -0.000
69 Si 2 4.000 2.000 1.999 0.001 0.000
70 Si 2 4.000 2.001 1.999 0.002 -0.000
71 Si 2 4.000 2.001 1.999 0.002 -0.000
72 Si 2 4.000 2.001 1.999 0.002 -0.000
73 Si 2 4.000 2.001 1.999 0.002 -0.000
74 Si 2 4.000 2.001 1.999 0.002 -0.001
75 Si 2 4.000 2.000 1.999 0.001 0.000
76 Si 2 4.000 2.001 1.999 0.003 -0.000
77 Si 2 4.000 2.001 1.999 0.001 0.000
78 Si 2 4.000 2.001 1.999 0.002 -0.000
79 Si 2 4.000 2.001 1.999 0.002 -0.000
80 Si 2 4.000 2.001 1.999 0.002 -0.000
81 Si 2 4.000 2.000 1.999 0.001 0.000
82 Si 2 4.000 2.001 1.999 0.002 -0.001
83 Si 2 4.000 2.001 1.999 0.002 -0.000
84 Si 2 4.000 2.001 1.999 0.002 -0.001
85 Si 2 4.000 2.001 1.999 0.002 0.000
86 Si 2 4.000 2.001 1.999 0.002 -0.000
87 Si 2 4.000 2.001 1.999 0.002 -0.000
88 Si 2 4.000 2.001 1.999 0.002 0.000
89 Si 2 4.000 2.001 1.999 0.002 -0.000
90 Si 2 4.000 2.002 1.999 0.002 -0.001
91 Si 2 4.000 2.001 1.999 0.002 -0.000
92 Si 2 4.000 2.002 1.999 0.003 -0.001
93 Si 2 4.000 2.001 1.999 0.002 0.000
94 Si 2 4.000 2.002 1.999 0.003 -0.001
95 Si 2 4.000 2.002 1.999 0.003 -0.000
96 Si 2 4.000 2.001 1.999 0.002 -0.000
97 Si 2 4.000 2.002 1.999 0.003 -0.000
98 Si 2 4.000 2.002 1.998 0.004 0.000
99 Si 2 4.000 2.002 1.998 0.004 0.001
100 Si 2 4.000 1.976 1.965 0.011 0.058
101 Si 2 4.000 2.002 1.999 0.003 -0.001
102 Si 2 4.000 2.002 1.999 0.002 -0.001
103 Si 2 4.000 2.003 1.999 0.005 -0.002
104 Si 2 4.000 2.001 1.998 0.003 0.001
105 Si 2 4.000 2.001 1.999 0.002 0.000
106 Si 2 4.000 2.001 1.999 0.002 -0.000
107 Si 2 4.000 2.000 1.999 0.001 0.000
108 Si 2 4.000 2.001 1.999 0.002 -0.000
109 Si 2 4.000 2.001 1.999 0.002 -0.000
110 Si 2 4.000 2.001 1.999 0.002 -0.001
111 Si 2 4.000 2.002 1.999 0.002 -0.001
112 Si 2 4.000 2.001 1.999 0.002 -0.000
113 Si 2 4.000 2.000 1.999 0.001 0.000
114 Si 2 4.000 2.002 1.999 0.003 -0.001
115 Si 2 4.000 2.001 1.999 0.001 -0.000
116 Si 2 4.000 2.001 1.999 0.002 -0.001
117 Si 2 4.000 2.001 1.999 0.002 -0.000
118 Si 2 4.000 2.001 1.999 0.002 -0.000
119 Si 2 4.000 2.001 1.999 0.002 -0.000
120 Si 2 4.000 2.001 1.999 0.001 0.000
121 Si 2 4.000 2.001 1.999 0.003 0.000
122 Si 2 4.000 2.004 1.999 0.005 -0.002
123 Si 2 4.000 2.001 1.999 0.002 -0.000
124 Si 2 4.000 2.002 1.999 0.003 -0.002
125 Si 2 4.000 2.003 1.999 0.004 -0.002
126 Si 2 4.000 2.002 1.999 0.003 -0.000
127 Si 2 4.000 2.002 1.998 0.004 -0.000
128 Si 2 4.000 2.002 1.999 0.003 -0.001
129 Si 2 4.000 2.002 1.998 0.004 -0.001
130 Si 2 4.000 2.001 1.999 0.002 -0.001
131 Si 2 4.000 2.001 1.999 0.002 -0.000
132 Si 2 4.000 2.001 1.999 0.002 -0.000
133 Si 2 4.000 2.001 1.999 0.003 -0.000
134 Si 2 4.000 2.001 1.999 0.002 -0.000
135 Si 2 4.000 2.001 1.999 0.002 -0.000
136 Si 2 4.000 2.001 1.999 0.002 -0.000
137 Si 2 4.000 2.002 1.998 0.004 -0.000
138 Si 2 4.000 2.001 2.000 0.001 -0.000
139 Si 2 4.000 2.001 1.999 0.001 -0.000
140 Si 2 4.000 2.001 1.999 0.001 -0.000
141 Si 2 4.000 2.001 1.999 0.002 -0.000
142 Si 2 4.000 2.001 1.999 0.002 -0.000
143 Si 2 4.000 2.001 1.999 0.002 -0.000
144 Si 2 4.000 2.001 1.999 0.002 -0.000
145 Si 2 4.000 2.001 1.999 0.002 -0.000
146 Si 2 4.000 2.001 1.999 0.002 -0.000
147 Si 2 4.000 2.001 1.999 0.001 -0.000
148 Si 2 4.000 2.001 1.999 0.001 -0.000
149 Si 2 4.000 2.001 1.999 0.002 -0.000
150 Si 2 4.000 2.001 1.999 0.002 -0.000
151 Si 2 4.000 2.001 2.000 0.001 -0.000
152 Si 2 4.000 2.001 1.999 0.001 -0.000
153 Si 2 4.000 2.002 1.998 0.003 0.000
154 Si 2 4.000 2.001 1.999 0.003 -0.000
155 Si 2 4.000 2.001 1.999 0.002 -0.000
156 Si 2 4.000 2.000 1.999 0.001 0.000
157 Si 2 4.000 2.002 1.999 0.003 -0.001
158 Si 2 4.000 2.001 1.999 0.002 -0.001
159 Si 2 4.000 2.001 1.999 0.002 -0.001
160 Si 2 4.000 2.001 1.999 0.002 -0.000
161 Si 2 4.000 2.001 1.999 0.003 0.000
162 Si 2 4.000 2.001 1.999 0.001 -0.000
163 Si 2 4.000 2.001 1.999 0.002 -0.000
164 Si 2 4.000 2.001 1.999 0.002 -0.000
165 Si 2 4.000 2.001 1.999 0.002 -0.000
166 Si 2 4.000 2.001 1.999 0.001 -0.000
167 Si 2 4.000 2.001 1.999 0.002 -0.000
168 Si 2 4.000 2.001 1.999 0.002 -0.000
169 Si 2 4.000 2.001 1.999 0.002 -0.000
170 Si 2 4.000 2.000 2.000 0.001 -0.000
171 Si 2 4.000 2.001 2.000 0.001 -0.000
172 Si 2 4.000 2.001 1.999 0.001 -0.000
173 Si 2 4.000 2.001 1.999 0.002 -0.000
174 Si 2 4.000 2.001 2.000 0.001 -0.000
175 Si 2 4.000 2.001 1.999 0.002 -0.000
176 Si 2 4.000 2.001 2.000 0.001 -0.000
177 Si 2 4.000 2.001 1.999 0.002 -0.000
178 Si 2 4.000 2.001 2.000 0.001 -0.000
179 Si 2 4.000 2.001 1.999 0.001 -0.000
180 Si 2 4.000 2.001 1.999 0.001 -0.000
181 Si 2 4.000 2.001 1.999 0.002 -0.001
182 Si 2 4.000 2.001 2.000 0.001 -0.000
183 Si 2 4.000 2.001 2.000 0.001 -0.000
184 Si 2 4.000 2.001 1.999 0.001 -0.000
185 Si 2 4.000 2.001 1.999 0.002 -0.000
186 Si 2 4.000 2.001 1.999 0.002 -0.000
187 Si 2 4.000 2.001 1.999 0.002 -0.000
188 Si 2 4.000 2.000 1.999 0.001 0.000
189 Si 2 4.000 2.002 1.999 0.002 -0.001
190 Si 2 4.000 2.001 1.999 0.002 -0.000
191 Si 2 4.000 2.001 1.999 0.002 -0.000
192 Si 2 4.000 2.001 1.999 0.002 -0.000
193 Si 2 4.000 2.001 1.999 0.002 -0.000
194 Si 2 4.000 2.001 1.999 0.001 -0.000
195 Si 2 4.000 2.002 1.999 0.003 -0.000
196 Si 2 4.000 2.001 1.999 0.002 0.000
197 Si 2 4.000 2.001 1.999 0.002 -0.000
198 Si 2 4.000 2.001 1.999 0.001 -0.000
199 Si 2 4.000 2.001 1.999 0.002 0.000
200 Si 2 4.000 2.001 1.999 0.002 -0.000
201 Si 2 4.000 2.001 1.999 0.002 -0.000
202 Si 2 4.000 2.000 2.000 0.001 -0.000
203 Si 2 4.000 2.001 2.000 0.001 -0.000
204 Si 2 4.000 2.001 1.999 0.001 0.000
205 Si 2 4.000 2.001 1.999 0.002 -0.001
206 Si 2 4.000 2.001 1.999 0.001 -0.000
207 Si 2 4.000 2.001 1.999 0.002 -0.000
208 Si 2 4.000 2.001 1.999 0.001 -0.000
209 Si 2 4.000 2.001 1.999 0.002 -0.000
210 Si 2 4.000 2.001 2.000 0.001 -0.000
211 Si 2 4.000 2.001 1.999 0.001 -0.000
212 Si 2 4.000 2.001 1.999 0.001 -0.000
213 Si 2 4.000 2.001 1.999 0.002 -0.000
214 Si 2 4.000 2.001 1.999 0.002 -0.000
215 Si 2 4.000 2.001 2.000 0.001 -0.000
216 Si 2 4.000 2.001 1.999 0.001 -0.000
217 Si 2 4.000 2.001 1.999 0.002 -0.001
218 Si 2 4.000 2.001 1.999 0.002 -0.000
219 Si 2 4.000 2.001 1.999 0.002 -0.000
220 Si 2 4.000 2.000 1.999 0.001 0.000
221 Si 2 4.000 2.002 1.999 0.003 -0.001
222 Si 2 4.000 2.001 1.999 0.002 -0.000
223 Si 2 4.000 2.001 1.999 0.002 -0.000
224 Si 2 4.000 2.001 1.999 0.002 -0.000
225 Si 2 4.000 2.002 1.998 0.004 -0.000
226 Si 2 4.000 2.001 1.999 0.001 -0.000
227 Si 2 4.000 2.001 1.999 0.002 -0.000
228 Si 2 4.000 2.001 1.999 0.002 0.000
229 Si 2 4.000 2.002 1.999 0.003 -0.001
230 Si 2 4.000 2.001 1.999 0.001 -0.000
231 Si 2 4.000 2.001 1.999 0.002 -0.000
232 Si 2 4.000 2.001 1.999 0.002 -0.000
233 Si 2 4.000 2.001 1.999 0.002 -0.000
234 Si 2 4.000 2.001 2.000 0.001 -0.000
235 Si 2 4.000 2.001 1.999 0.001 -0.000
236 Si 2 4.000 2.000 1.999 0.001 0.000
237 Si 2 4.000 2.001 1.999 0.002 -0.001
238 Si 2 4.000 2.001 1.999 0.001 -0.000
239 Si 2 4.000 2.001 1.999 0.002 -0.001
240 Si 2 4.000 2.001 1.999 0.002 -0.000
241 Si 2 4.000 2.001 1.999 0.002 -0.000
242 Si 2 4.000 2.001 1.999 0.002 -0.000
243 Si 2 4.000 2.001 1.999 0.002 -0.000
244 Si 2 4.000 2.000 1.999 0.001 0.000
245 Si 2 4.000 2.001 1.999 0.003 -0.000
246 Si 2 4.000 2.001 1.999 0.002 -0.000
247 Si 2 4.000 2.001 2.000 0.001 -0.000
248 Si 2 4.000 2.001 1.999 0.001 0.000
249 Si 2 4.000 2.002 1.999 0.003 -0.000
250 Si 2 4.000 2.002 1.999 0.003 -0.001
251 Si 2 4.000 2.001 1.999 0.002 -0.000
252 Si 2 4.000 2.000 1.999 0.001 0.000
253 Si 2 4.000 2.002 1.998 0.004 -0.000
254 Si 2 4.000 2.001 1.999 0.002 -0.000
255 Si 2 4.000 2.001 1.999 0.002 -0.000
256 Si 2 4.000 2.001 1.999 0.002 -0.000
257 Si 2 4.000 2.001 1.999 0.001 0.000
258 Si 2 4.000 2.001 1.999 0.002 -0.000
259 Si 2 4.000 2.001 1.999 0.002 -0.000
260 Si 2 4.000 2.001 1.999 0.002 -0.000
261 Si 2 4.000 2.000 2.000 0.001 0.000
262 Si 2 4.000 2.001 2.000 0.001 -0.000
263 Si 2 4.000 2.001 1.999 0.002 -0.000
264 Si 2 4.000 2.001 1.999 0.001 0.000
265 Si 2 4.000 2.001 1.999 0.001 0.000
266 Si 2 4.000 2.001 1.999 0.001 -0.000
267 Si 2 4.000 2.001 1.999 0.001 0.000
268 Si 2 4.000 2.001 2.000 0.001 -0.000
269 Si 2 4.000 2.000 2.000 0.001 -0.000
270 Si 2 4.000 2.001 1.999 0.001 -0.000
271 Si 2 4.000 2.001 1.999 0.002 -0.001
272 Si 2 4.000 2.000 2.000 0.001 0.000
273 Si 2 4.000 2.000 1.999 0.001 0.000
274 Si 2 4.000 2.001 1.999 0.001 -0.000
275 Si 2 4.000 2.001 1.999 0.001 -0.000
276 Si 2 4.000 2.001 2.000 0.001 -0.000
277 Si 2 4.000 2.000 2.000 0.001 0.000
278 Si 2 4.000 2.001 1.999 0.002 -0.000
279 Si 2 4.000 2.001 2.000 0.001 -0.000
280 Si 2 4.000 2.001 1.999 0.001 -0.000
281 Si 2 4.000 2.001 1.999 0.002 0.000
282 Si 2 4.000 2.001 1.999 0.002 -0.000
283 Si 2 4.000 2.001 1.999 0.001 0.000
284 Si 2 4.000 2.001 1.999 0.002 -0.000
285 Si 2 4.000 2.001 1.999 0.001 -0.000
286 Si 2 4.000 2.001 1.999 0.002 -0.001
287 Si 2 4.000 2.001 1.999 0.002 -0.000
288 Si 2 4.000 2.001 1.999 0.002 -0.000
289 Si 2 4.000 2.000 1.999 0.001 0.000
290 Si 2 4.000 2.001 1.999 0.002 -0.000
291 Si 2 4.000 2.001 1.999 0.002 0.000
292 Si 2 4.000 2.001 1.999 0.002 -0.000
293 Si 2 4.000 2.000 2.000 0.001 -0.000
294 Si 2 4.000 2.001 2.000 0.001 -0.000
295 Si 2 4.000 2.001 1.999 0.002 -0.000
296 Si 2 4.000 2.001 1.999 0.001 -0.000
297 Si 2 4.000 2.000 2.000 0.001 0.000
298 Si 2 4.000 2.001 2.000 0.001 -0.000
299 Si 2 4.000 2.000 2.000 0.001 0.000
300 Si 2 4.000 2.001 2.000 0.001 -0.000
301 Si 2 4.000 2.000 2.000 0.000 -0.000
302 Si 2 4.000 2.001 2.000 0.001 -0.001
303 Si 2 4.000 2.001 2.000 0.001 -0.000
304 Si 2 4.000 2.000 2.000 0.001 0.000
305 Si 2 4.000 2.000 1.999 0.001 0.000
306 Si 2 4.000 2.001 2.000 0.001 -0.000
307 Si 2 4.000 2.000 2.000 0.001 0.000
308 Si 2 4.000 2.001 2.000 0.001 -0.000
309 Si 2 4.000 2.000 2.000 0.000 0.000
310 Si 2 4.000 2.001 2.000 0.001 -0.000
311 Si 2 4.000 2.000 2.000 0.001 -0.000
312 Si 2 4.000 2.001 1.999 0.001 -0.000
313 Si 2 4.000 2.001 1.999 0.002 0.000
314 Si 2 4.000 2.001 1.999 0.002 -0.000
315 Si 2 4.000 2.000 1.999 0.001 0.000
316 Si 2 4.000 2.001 1.999 0.001 -0.000
317 Si 2 4.000 2.001 1.999 0.002 -0.000
318 Si 2 4.000 2.001 1.999 0.002 -0.000
319 Si 2 4.000 2.001 1.999 0.002 -0.000
320 Si 2 4.000 2.001 1.999 0.002 -0.000
321 Si 2 4.000 2.000 1.999 0.001 0.000
322 Si 2 4.000 2.001 1.999 0.002 -0.000
323 Si 2 4.000 2.001 1.999 0.002 -0.000
324 Si 2 4.000 2.001 1.999 0.002 -0.001
325 Si 2 4.000 2.001 1.999 0.001 -0.000
326 Si 2 4.000 2.001 2.000 0.001 -0.000
327 Si 2 4.000 2.001 1.999 0.002 -0.000
328 Si 2 4.000 2.001 2.000 0.001 -0.000
329 Si 2 4.000 2.000 2.000 0.001 0.000
330 Si 2 4.000 2.001 1.999 0.001 -0.000
331 Si 2 4.000 2.000 2.000 0.001 0.000
332 Si 2 4.000 2.001 2.000 0.001 -0.000
333 Si 2 4.000 2.000 2.000 0.001 -0.000
334 Si 2 4.000 2.001 2.000 0.001 -0.000
335 Si 2 4.000 2.001 1.999 0.001 -0.000
336 Si 2 4.000 2.000 2.000 0.001 -0.000
337 Si 2 4.000 2.000 2.000 0.000 0.000
338 Si 2 4.000 2.001 2.000 0.001 -0.000
339 Si 2 4.000 2.000 2.000 0.001 0.000
340 Si 2 4.000 2.001 2.000 0.001 -0.000
341 Si 2 4.000 2.000 2.000 0.001 0.000
342 Si 2 4.000 2.001 2.000 0.001 -0.000
343 Si 2 4.000 2.000 2.000 0.001 -0.000
344 Si 2 4.000 2.000 1.999 0.001 0.000
345 Si 2 4.000 2.001 1.999 0.001 0.000
346 Si 2 4.000 2.001 1.999 0.002 -0.000
347 Si 2 4.000 2.000 1.999 0.001 0.000
348 Si 2 4.000 2.001 1.999 0.001 -0.000
349 Si 2 4.000 2.001 1.999 0.002 -0.000
350 Si 2 4.000 2.001 1.999 0.002 -0.000
351 Si 2 4.000 2.001 1.999 0.002 -0.000
352 Si 2 4.000 2.001 1.999 0.002 0.000
353 Si 2 4.000 2.000 1.999 0.001 0.000
354 Si 2 4.000 2.001 1.999 0.002 -0.000
355 Si 2 4.000 2.001 1.999 0.002 -0.001
356 Si 2 4.000 2.001 1.999 0.002 -0.000
357 Si 2 4.000 2.001 1.999 0.002 -0.000
358 Si 2 4.000 2.001 1.999 0.001 -0.000
359 Si 2 4.000 2.001 1.999 0.002 -0.000
360 Si 2 4.000 2.001 2.000 0.001 -0.000
361 Si 2 4.000 2.000 2.000 0.001 0.000
362 Si 2 4.000 2.001 1.999 0.001 -0.000
363 Si 2 4.000 2.001 1.999 0.001 -0.000
364 Si 2 4.000 2.001 1.999 0.001 -0.000
365 Si 2 4.000 2.001 2.000 0.001 -0.000
366 Si 2 4.000 2.001 1.999 0.001 -0.000
367 Si 2 4.000 2.001 1.999 0.002 -0.000
368 Si 2 4.000 2.000 2.000 0.001 0.000
369 Si 2 4.000 2.000 2.000 0.001 0.000
370 Si 2 4.000 2.001 2.000 0.001 -0.000
371 Si 2 4.000 2.001 2.000 0.001 -0.000
372 Si 2 4.000 2.001 1.999 0.002 -0.000
373 Si 2 4.000 2.001 1.999 0.001 0.000
374 Si 2 4.000 2.001 1.999 0.002 -0.000
375 Si 2 4.000 2.001 2.000 0.001 -0.000
376 Si 2 4.000 2.000 1.999 0.001 0.000
377 Si 2 4.000 2.001 1.999 0.001 0.000
378 Si 2 4.000 2.001 1.999 0.002 -0.000
379 Si 2 4.000 2.000 1.999 0.001 0.000
380 Si 2 4.000 2.001 1.999 0.002 -0.000
381 Si 2 4.000 2.001 1.999 0.002 -0.000
382 Si 2 4.000 2.001 1.999 0.002 -0.000
383 Si 2 4.000 2.001 1.999 0.002 -0.001
384 Si 2 4.000 2.001 1.999 0.001 0.000
385 Si 2 4.000 2.002 1.999 0.003 -0.000
386 Si 2 4.000 2.001 1.999 0.002 0.001
387 Si 2 4.000 1.975 1.966 0.009 0.059
388 Si 2 4.000 2.002 1.998 0.004 0.000
389 Si 2 4.000 2.001 1.999 0.002 -0.001
390 Si 2 4.000 2.003 2.000 0.003 -0.002
391 Si 2 4.000 2.002 1.999 0.003 -0.001
392 Si 2 4.000 2.002 1.998 0.004 0.000
393 Si 2 4.000 2.001 1.999 0.002 0.000
394 Si 2 4.000 2.001 1.999 0.001 -0.000
395 Si 2 4.000 2.001 1.999 0.002 -0.000
396 Si 2 4.000 2.001 1.999 0.001 -0.000
397 Si 2 4.000 2.001 1.999 0.002 -0.001
398 Si 2 4.000 2.001 2.000 0.002 -0.001
399 Si 2 4.000 2.001 2.000 0.002 -0.001
400 Si 2 4.000 2.001 1.999 0.002 -0.000
401 Si 2 4.000 2.001 1.999 0.002 -0.000
402 Si 2 4.000 2.001 1.999 0.002 -0.000
403 Si 2 4.000 2.001 1.999 0.002 -0.001
404 Si 2 4.000 2.001 2.000 0.002 -0.001
405 Si 2 4.000 2.001 1.999 0.002 -0.000
406 Si 2 4.000 2.001 1.999 0.002 -0.000
407 Si 2 4.000 2.001 1.999 0.001 -0.000
408 Si 2 4.000 2.002 1.999 0.003 -0.000
409 Si 2 4.000 2.002 1.998 0.004 -0.000
410 Si 2 4.000 2.002 1.999 0.003 -0.002
411 Si 2 4.000 2.002 1.999 0.003 -0.002
412 Si 2 4.000 2.002 1.999 0.002 -0.001
413 Si 2 4.000 2.002 1.999 0.003 -0.000
414 Si 2 4.000 2.003 1.999 0.004 -0.002
415 Si 2 4.000 2.001 1.999 0.003 -0.000
416 Si 2 4.000 2.003 1.999 0.004 -0.002
417 Si 2 4.000 2.001 1.999 0.003 0.000
418 Si 2 4.000 2.001 1.999 0.002 -0.000
419 Si 2 4.000 2.002 1.999 0.003 -0.000
420 Si 2 4.000 2.001 1.999 0.002 -0.000
421 Si 2 4.000 2.001 1.999 0.001 -0.000
422 Si 2 4.000 2.002 2.000 0.002 -0.001
423 Si 2 4.000 2.001 1.999 0.002 0.000
424 Si 2 4.000 2.001 1.999 0.002 -0.000
425 Si 2 4.000 2.001 1.999 0.002 -0.000
426 Si 2 4.000 2.001 1.999 0.002 -0.000
427 Si 2 4.000 2.001 1.999 0.002 -0.000
428 Si 2 4.000 2.001 2.000 0.001 -0.000
429 Si 2 4.000 2.001 2.000 0.001 -0.001
430 Si 2 4.000 2.001 2.000 0.001 -0.001
431 Si 2 4.000 2.001 1.999 0.001 -0.000
432 Si 2 4.000 2.001 1.999 0.002 -0.001
433 Si 2 4.000 2.001 1.999 0.001 -0.000
434 Si 2 4.000 2.001 1.999 0.001 -0.000
435 Si 2 4.000 2.001 1.999 0.002 -0.001
436 Si 2 4.000 2.001 2.000 0.001 -0.000
437 Si 2 4.000 2.001 1.999 0.001 -0.000
438 Si 2 4.000 2.001 2.000 0.001 -0.000
439 Si 2 4.000 2.001 1.999 0.002 -0.000
440 Si 2 4.000 2.001 1.999 0.002 -0.000
441 Si 2 4.000 2.001 1.999 0.002 -0.000
442 Si 2 4.000 2.001 1.999 0.002 -0.000
443 Si 2 4.000 2.002 1.999 0.003 -0.000
444 Si 2 4.000 2.001 1.999 0.002 -0.000
445 Si 2 4.000 2.001 1.999 0.002 -0.000
446 Si 2 4.000 2.002 1.999 0.003 -0.001
447 Si 2 4.000 2.001 1.999 0.002 -0.000
448 Si 2 4.000 2.002 1.999 0.003 -0.001
449 Si 2 4.000 2.001 1.999 0.002 -0.000
450 Si 2 4.000 2.001 1.999 0.002 -0.000
451 Si 2 4.000 2.002 1.999 0.003 -0.001
452 Si 2 4.000 2.002 1.999 0.002 -0.001
453 Si 2 4.000 2.001 1.999 0.002 -0.000
454 Si 2 4.000 2.001 1.999 0.002 -0.000
455 Si 2 4.000 2.001 1.999 0.002 -0.000
456 Si 2 4.000 2.002 1.999 0.003 -0.001
457 Si 2 4.000 2.001 1.999 0.002 -0.000
458 Si 2 4.000 2.001 1.999 0.002 -0.000
459 Si 2 4.000 2.001 1.999 0.002 -0.000
460 Si 2 4.000 2.001 2.000 0.001 -0.000
461 Si 2 4.000 2.001 2.000 0.001 -0.000
462 Si 2 4.000 2.001 2.000 0.001 -0.000
463 Si 2 4.000 2.001 1.999 0.002 -0.000
464 Si 2 4.000 2.001 1.999 0.002 -0.000
465 Si 2 4.000 2.001 1.999 0.001 -0.000
466 Si 2 4.000 2.001 1.999 0.001 -0.000
467 Si 2 4.000 2.001 1.999 0.002 -0.001
468 Si 2 4.000 2.001 1.999 0.001 -0.000
469 Si 2 4.000 2.001 2.000 0.001 -0.000
470 Si 2 4.000 2.001 1.999 0.001 -0.000
471 Si 2 4.000 2.001 1.999 0.002 -0.000
472 Si 2 4.000 2.001 1.999 0.003 -0.000
473 Si 2 4.000 2.001 1.999 0.002 -0.000
474 Si 2 4.000 2.001 1.999 0.002 -0.000
475 Si 2 4.000 2.001 1.999 0.002 -0.000
476 Si 2 4.000 2.001 1.999 0.002 -0.000
477 Si 2 4.000 2.001 1.999 0.002 -0.001
478 Si 2 4.000 2.001 1.999 0.002 -0.000
479 Si 2 4.000 2.001 1.999 0.002 -0.000
480 Si 2 4.000 2.002 1.999 0.003 -0.000
481 Si 2 4.000 2.001 1.999 0.003 0.000
482 Si 2 4.000 2.001 1.999 0.002 -0.001
483 Si 2 4.000 2.003 1.999 0.005 -0.002
484 Si 2 4.000 2.002 2.000 0.003 -0.002
485 Si 2 4.000 2.001 1.999 0.002 -0.000
486 Si 2 4.000 2.001 1.999 0.002 -0.000
487 Si 2 4.000 2.002 1.999 0.003 -0.002
488 Si 2 4.000 2.003 1.999 0.004 -0.002
489 Si 2 4.000 2.001 1.999 0.002 -0.000
490 Si 2 4.000 2.001 1.999 0.002 -0.000
491 Si 2 4.000 2.002 1.999 0.003 -0.001
492 Si 2 4.000 2.001 2.000 0.001 -0.000
493 Si 2 4.000 2.001 1.999 0.002 -0.000
494 Si 2 4.000 2.001 2.000 0.001 -0.000
495 Si 2 4.000 2.001 1.999 0.002 -0.000
496 Si 2 4.000 2.001 1.999 0.002 -0.000
497 Si 2 4.000 2.001 1.999 0.001 -0.000
498 Si 2 4.000 2.001 1.999 0.001 0.000
499 Si 2 4.000 2.001 1.999 0.002 -0.000
500 Si 2 4.000 2.001 1.999 0.001 -0.000
501 Si 2 4.000 2.001 1.999 0.002 -0.000
502 Si 2 4.000 2.001 2.000 0.001 -0.000
503 Si 2 4.000 2.001 1.999 0.002 -0.000
504 Si 2 4.000 2.001 1.999 0.002 -0.000
505 Si 2 4.000 2.001 1.999 0.002 -0.000
506 Si 2 4.000 2.001 1.999 0.002 0.001
507 Si 2 4.000 2.002 1.998 0.004 0.000
508 Si 2 4.000 2.001 1.998 0.003 0.000
509 Si 2 4.000 2.002 1.999 0.003 -0.001
510 Si 2 4.000 2.002 1.999 0.002 -0.001
511 Si 2 4.000 2.002 1.999 0.003 -0.001
512 Si 2 4.000 1.975 1.966 0.009 0.059
Total Charge -0.000
!-----------------------------------------------------------------------------!
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 2049.00000000 Core= -2049.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 104.34250406 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 104.34250406 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 104.34250406 ] [k]
Dipole moment [Debye]
X= 49.05904941 Y= -49.84437683 Z= -51.17009167 Total= 86.65812433
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.27277219 -0.24643008 -0.23745606 -0.23744061
-0.23743498 -0.23702398 -0.23701605 -0.23505628
-0.22811581 -0.22810677 -0.22810030 -0.22751347
-0.22750975 -0.22749876 -0.22722777 -0.22721219
-0.22719126 -0.22718703 -0.22718160 -0.22342303
-0.21818073 -0.21816855 -0.21816301 -0.21798653
-0.21798571 -0.21797577 -0.21792558 -0.21487661
-0.20798484 -0.20798164 -0.20795685 -0.20772399
-0.20770981 -0.20589907 -0.19986001 -0.19984531
-0.19982254 -0.19895688 -0.19894563 -0.19892244
-0.19891886 -0.19889756 -0.19864410 -0.19863754
-0.19861744 -0.19850874 -0.19849147 -0.19846854
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0.14630060 0.14831070 0.14834185 0.14839184
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0.14861331 0.16100653 0.16103511 0.16106428
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0.18134873 0.18152511 0.18155810 0.18157452
0.18167238 0.19171965 0.19176920 0.19202852
0.21559260
Fermi Energy [eV] : 5.866573
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.27250491 -0.24635686 -0.23737646 -0.23735976
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0.18142721 0.18156028 0.18160038 0.18162839
0.18176229 0.19175417 0.19188625 0.19198817
Fermi Energy [eV] : 5.224264
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.21569640 0.21617968 0.21619305 0.21624775
0.21643623 0.21972246 0.21986165 0.22023116
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0.29903519 0.29910805 0.29912895 0.29913816
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0.30916160 0.30918110 0.30919925 0.30936530
0.31057040 0.31059168 0.31060100 0.31098215
0.31098569 0.31099555 0.31111539 0.31114950
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0.31123405 0.31126090 0.31127994 0.31133853
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0.31148394 0.31149368 0.31150919 0.31153160
0.31633677 0.31635244 0.31635809 0.31669737
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0.31758398 0.31759753 0.31760356 0.31761803
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0.31769534 0.31769562 0.31785629 0.31788154
0.31789687 0.31796631 0.31799874 0.31804624
0.31808770 0.31810266 0.31885488 0.32213400
0.32216554 0.32218747 0.32334235 0.32334896
0.32335696 0.32336209 0.32337265 0.32338588
0.32341147 0.32342590 0.32348109 0.32349054
0.32350649 0.32352233 0.32355491 0.32612475
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0.32801270 0.32801980 0.32803014 0.32803443
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0.32976602 0.32978593 0.32979468 0.32982282
0.32982420 0.32984590 0.33005160 0.33006232
0.33007036 0.33034440 0.33034887 0.33035513
0.33042713 0.33044495 0.33045604 0.33693439
0.33698024 0.33699355 0.33764113 0.33780139
0.33782279 0.33791206 0.33793240 0.33798976
0.33815876 0.33816495 0.33819313 0.33819620
0.33824942 0.33826224 0.33826519 0.33831277
0.33837195 0.33842059 0.33845434 0.33846714
0.33854866 0.33857798 0.33860889 0.33869647
0.33942913 0.33944382 0.33944545 0.33978072
0.33978497 0.33979285 0.33993330 0.33994543
0.33994972 0.33996726 0.33996918 0.33997756
0.33998641 0.33999150 0.34007749 0.34009166
0.34013537 0.34013976 0.34014505 0.34023935
0.34024027 0.34025494 0.34029468 0.35090443
0.35094159 0.35096001 0.35120671 0.35151537
0.35153890 0.35154363 0.35155126 0.35160036
0.35165434 0.35166503 0.35169700 0.35423272
0.35423524 0.35424522 0.35469538 0.35473404
0.35475206 0.35478436 0.35479314 0.35481440
0.35485094 0.35486802 0.35489853 0.35629501
0.35680182 0.35682694 0.35685447 0.35746404
0.35747205 0.35763025 0.35764030 0.35766786
0.35778750 0.35780325 0.35781661 0.35788431
0.35789758 0.35791314 0.35802002 0.35803044
0.35805236 0.35811402 0.35813118 0.35819469
0.35820827 0.35823209 0.35826427 0.35862859
0.35943083 0.35946634 0.35947113 0.36018834
0.36020831 0.36022156 0.36022857 0.36025770
0.36030187 0.36032037 0.36035985 0.36044712
0.36046020 0.36047177 0.36048722 0.36050478
0.36051913 0.36052671 0.36052918 0.36065137
0.36065552 0.36076818 0.36077611 0.36079982
0.36080031 0.36080585 0.36083332 0.36083813
0.36084806 0.36306323 0.36308313 0.36308794
0.36332987 0.36361974 0.36363172 0.36364003
0.36365001 0.36365621 0.36375022 0.36377052
0.36377177 0.36388745 0.36389974 0.36390844
0.36391173 0.36391970 0.36392277 0.36392902
0.36393435 0.36394187 0.36399140 0.36399676
0.36400506 0.36535448 0.36546448 0.36551046
0.36552402 0.36565105 0.36566477 0.36566911
0.36567854 0.36569259 0.36570592 0.36573202
0.36574180 0.36579751 0.36581000 0.36584156
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1.60541593 1.60548971 1.60553972 1.60554287
1.60556447 1.60561498 1.60565336 1.60566533
1.60568306 1.60587342 1.60593723 1.60599284
1.61383134 1.61440460 1.61445903 1.61447396
1.61468455 1.61473270 1.61492646 1.61497458
1.61506862 1.61510014 1.61515097 1.61525016
1.61530487 1.61534442 1.61537714 1.61540988
1.61551555 1.61552603 1.61555939 1.61562720
1.61570132 1.61600663 1.61606918 1.61613605
1.62636299 1.62644717 1.62647448 1.62649183
1.62661132 1.62669821 1.62682660 1.62684736
1.64558267 1.64564446 1.64566065 1.64573936
1.64577338 1.64605997 1.64609321 1.64613816
1.64628322 1.64631342 1.64636150 1.64640676
1.64645332 1.64646969 1.64651885 1.64655213
1.64659463 1.64672752 1.64675468 1.64677749
1.64678726 1.64683571 1.64690660 1.64705068
1.65519347 1.65528262 1.65538263 1.65550988
1.65556855 1.65576586 1.65580663 1.65581164
1.65585747 1.65592645 1.65597899 1.65601661
1.66371486 1.66375545 1.66395113 1.66398406
1.66401450 1.66404233 1.66411002 1.66416170
1.66416732 1.66421260 1.66423640 1.66434465
1.66508494 1.66516533 1.66528054 1.66528638
1.66533113 1.66542779 1.66549291 1.66554063
1.66559683 1.66563150 1.66569128 1.66582281
1.68709115 1.68710110 1.68713698 1.68714996
1.68716793 1.68769947 1.70409503 1.70411644
1.70513822 1.70517418 1.70519173 1.70520483
1.70527090 1.70528258 1.70533182 1.70554385
1.70557801 1.70565304 1.70568897 1.70570220
1.70571427 1.70573163 1.70577986 1.70580378
1.70581104 1.70583343 1.70584738 1.70592672
1.70594580 1.70598971 1.70816374 1.70820677
1.70822599 1.70824133 1.70825666 1.70835699
1.70836708 1.70840766 1.70842629 1.70843550
1.70844699 1.70846739 1.70861338 1.70862591
1.70866343 1.70867870 1.70868972 1.70882489
1.70884450 1.70889327 1.70894524 1.70896075
1.70900624 1.70904921 1.70985623 1.70999485
1.71019174 1.71785138 1.71788038 1.71791333
1.71849181 1.71851812 1.71864390 1.71864607
1.71867216 1.71889839 1.71910482 1.71915440
1.71918229 1.71919164 1.71922110 1.71923040
1.71923687 1.71924142 1.71925834 1.71930744
1.71933289 1.71934290 1.72002741 1.72003508
1.72007697 1.73282076 1.73283690 1.73290504
1.73291574 1.73294652 1.73303803 1.73310845
1.73314937 1.73323931 1.73327403 1.73333415
1.73338325 1.73342193 1.73348073 1.73354775
1.73356238 1.74712839 1.74918277 1.74924525
1.74934693 1.74947449 1.74952571 1.74962715
1.75025741 1.75031853 1.75037420 1.75040743
1.75044625 1.75048376 1.75051761 1.75065068
1.75116823 1.75122254 1.75127268 1.75129092
1.75130404 1.75137892 1.75139213 1.75141935
1.75147417 1.75149184 1.75153388 1.75155099
1.75158678 1.75160468 1.75164266 1.75167423
1.75168281 1.75170739 1.75174197 1.75176123
1.75179885 1.75181272 1.75181539 1.75183596
1.75188242 1.75190172 1.75201247 1.75205441
1.75224831 1.75228735 1.75302239 1.75310589
1.75319403 1.76572853 1.76574519 1.76579196
1.76582536 1.76587349 1.76595424 1.76601859
1.76603078 1.76614619 1.76630354 1.76638236
1.76640997 1.76648334 1.76669045 1.76671010
1.76675676 1.76679196 1.76682182 1.76686437
1.76707045 1.76708192 1.76754110 1.76759018
1.76761706 1.77486133 1.77490738 1.77495629
1.77504657 1.77506742 1.77530534 1.77536911
1.77540375 1.77542431 1.77545511 1.77550154
1.77552853 1.77561047 1.77567955 1.77573809
1.77578244 1.77585842 1.77587611 1.77590487
1.77595865 1.77598242 1.77704465 1.77711478
1.77714279 1.78694709 1.78699307 1.78702714
1.78703166 1.78706887 1.78738500 1.78740098
1.78741353 1.78753408 1.78754208 1.78756508
1.78762479 1.78764675 1.78767679 1.78778553
1.78781064 1.78782656 1.78786225 1.78787232
1.78788895 1.78794271 1.78818415 1.78821477
1.78824035 1.79178690 1.79283802 1.79288312
1.79291833 1.79324410 1.79328417 1.79330027
1.79330911 1.79332118 1.79337038 1.79341296
1.79343068 1.80550681 1.80551681 1.80555401
1.80561572 1.80564793 1.80598316 1.80601832
1.80605865 1.80611716 1.80613725 1.80615762
1.80617950 1.80619691 1.80620010 1.80622564
1.80625138 1.80628828 1.80630050 1.80633653
1.80635595 1.80643910 1.80674896 1.80685087
1.80687365 1.80955105 1.80955771 1.80960269
1.80963129 1.80963522 1.80965004 1.80977986
1.80979650 1.80980659 1.80999524 1.81002709
1.81009481 1.82553018 1.82560272 1.82565744
1.82567283 1.82574074 1.82578562 1.82589614
1.82595644 1.82602113 1.82610884 1.82615289
1.82623126 1.92806533 1.92808487 1.92812159
1.92815850 1.92822091 1.92827887 1.92838463
1.92839728 1.92849418 1.92904051 1.92908912
1.92916823 1.95730729 1.95731084 1.95751042
1.95797739 1.95808781 1.95811254 1.95814614
1.95820373 1.95823802 1.95853543 1.95863177
1.95865988 1.95878788 1.95885758 1.95893041
1.95903949 1.95910752 1.95936018 3.14774269
3.34002614 3.35869366 3.35870865 3.35871301
3.35918075 3.35918757 3.36834681 3.37346201
3.37347934 3.37351207 3.37447259 3.37451123
3.37454591 3.37460472 3.37579948 3.37581790
3.37584997 3.37588233 3.37592273 3.37594802
3.37596328 3.37598518 3.37598714 3.37599413
3.37600222 3.37601137 3.38085215 3.38272827
3.38278116 3.38288297 3.38752786 3.38757948
3.38761973 3.38770937 3.39144267 3.39145782
3.39146992 3.39152290 3.39231054 3.39237318
3.39247804 3.39249559 3.39252186 3.39253014
3.39254874 3.39256358 3.39277082 3.39279043
3.39279578 3.39281376 3.39283638 3.39285032
3.39286705 3.39289674 3.39372814 3.39409806
3.39410915 3.39413431 3.39458055 3.39460897
3.39467746 3.39475625 3.39478656 3.39482432
3.39507115 3.39508011 3.39509010 3.39514793
3.39519561 3.39519845 3.39530425 3.39534148
3.39538967 3.39541187 3.39546653 3.39551754
3.39553639 3.39555026 3.39560098 3.39560888
3.39562350 3.39570860 3.39575626 3.39578238
3.39581089 3.39582400 3.39584184 3.39586676
3.39587650 3.39588145 3.39589591 3.39590315
3.39593093 3.39594967 3.39596200 3.39598383
3.39598829 3.39602237 3.39604248 3.39605200
3.39606859 3.39608289 3.39611507 3.39612660
3.39613996 3.39615898 3.39625390 3.39628330
3.39905149 3.39907755 3.39910986 3.39916883
3.39968939 3.39969717 3.39974394 3.39975067
3.39976321 3.39977510 3.39987377 3.39988322
3.40123009 3.40188310 3.40189895 3.40193740
3.40472542 3.40687376 3.40689232 3.40690469
3.40691925 3.40718984 3.40719926 3.40721572
3.40756171 3.40757090 3.40777114 3.40778953
3.40780766 3.40793046 3.40793863 3.40808006
3.40812138 3.40831193 3.40833902 3.40836338
3.40837730 3.40838333 3.40840948 3.40845581
3.40847002 3.40849603 3.40850847 3.40857293
3.40861058 3.40862927 3.40872190 3.40969175
3.40970326 3.40974070 3.40982210 3.40985812
3.40992842 3.40994328 3.40996947 3.41008856
3.41019472 3.41021604 3.41022983 3.41048898
3.41050743 3.41052975 3.41061324 3.41064694
3.41066724 3.41078944 3.41080496 3.41082405
3.41083992 3.41085514 3.41086941 3.41092403
3.41094214 3.41098081 3.41105153 3.41107264
3.41108642 3.41110170 3.41111015 3.41112183
3.41114216 3.41114827 3.41116262 3.41122733
3.41125363 3.41127413 3.41127790 3.41129103
3.41130103 3.41130517 3.41132715 3.41133012
3.41135952 3.41137836 3.41139074 3.41140092
3.41141025 3.41141569 3.41142404 3.41148060
3.41149677 3.41150455 3.41170698 3.41173144
3.41176221 3.41177483 3.41182301 3.41182918
3.41183622 3.41187645 3.41187829 3.41188860
3.41189985 3.41191937 3.41202118 3.41206089
3.41208278 3.41215850 3.41217230 3.41220188
3.41247577 3.41249790 3.41250507 3.41251838
3.41252105 3.41252883 3.41254101 3.41255095
3.41255251 3.41256714 3.41257909 3.41261264
3.41265128 3.41267099 3.41268520 3.41269026
3.41270639 3.41271443 3.41306949 3.41335797
3.41337249 3.41339030 3.41347794 3.41351174
3.41354031 3.41355301 3.41357240 3.41357686
3.41434465 3.41440106 3.41441283 3.41443080
3.41461678 3.41463276 3.41464641 3.41476529
3.41479128 3.41504304 3.41508593 3.41508965
3.41509459 3.41517701 3.41518474 3.41519738
3.41520417 3.41521567 3.41525457 3.41528455
3.41529367 3.41529692 3.41531092 3.41531741
3.41563338 3.41569443 3.41576095 3.41576898
3.41577989 3.41579873 3.41582682 3.41583869
3.41621876 3.41624286 3.41626485 3.41630372
3.41631540 3.41632372 3.41634991 3.41637184
3.41640287 3.41644507 3.41646958 3.41648070
3.41653327 3.41656059 3.41658099 3.41659292
3.41660224 3.41661861 3.41669841 3.41671605
3.41672473 3.41673347 3.41674413 3.41675148
3.41676659 3.41681227 3.41681948 3.41684182
3.41687154 3.41690955 3.41714092 3.41727679
3.41728862 3.41730010 3.41749533 3.41753468
3.41754736 3.41755845 3.41757506 3.41785333
3.41787822 3.41789337 3.41839160 3.41839520
3.41840320 3.41849980 3.41850585 3.41854518
3.41855786 3.41857235 3.41857889 3.41859644
3.41859862 3.41860353 3.41861404 3.41861599
3.41862427 3.41862842 3.41864404 3.41878667
3.41879186 3.41880859 3.41881967 3.41883286
3.41885260 3.41888572 3.41891295 3.41893257
3.41894803 3.41900730 3.41901822 3.41902351
3.41909688 3.41911007 3.41913834 3.41917523
3.41917924 3.41918990 3.41925926 3.41926427
3.41927458 3.41933625 3.41935360 3.41937513
3.41941199 3.41942090 3.41943191 3.41945413
3.41945944 3.41946823 3.41951129 3.41951202
3.41951442 3.41951797 3.41952087 3.41961338
3.41976136 3.41977799 3.41978785 3.41987904
3.41989299 3.41990485 3.41991278 3.41992781
3.41994437 3.41994958 3.41995698 3.41996344
3.41996790 3.42003564 3.42005597 3.42006529
3.42008196 3.42012386 3.42020925 3.42022916
3.42023854 3.42024813 3.42025160 3.42027960
3.42039547 3.42041754 3.42043106 3.42043889
3.42046084 3.42047566 3.42048233 3.42049154
3.42049686 3.42051869 3.42053333 3.42054856
3.42061749 3.42065643 3.42066620 3.42067579
3.42069397 3.42071221 3.42119871 3.42126423
3.42128731 3.42129240 3.42130694 3.42130909
3.42132782 3.42136138 3.42137868 3.42140585
3.42141731 3.42142989 3.42164492 3.42165584
3.42167388 3.42167971 3.42169321 3.42176877
3.42177926 3.42178846 3.42188511 3.42188843
3.42192313 3.42192758 3.42194528 3.42198433
3.42199083 3.42199801 3.42202580 3.42204519
3.42228843 3.42229057 3.42229469 3.42230541
3.42231018 3.42231338 3.42232215 3.42235078
3.42236011 3.42236392 3.42237002 3.42237259
3.42238198 3.42238601 3.42238993 3.42239340
3.42239636 3.42240163 3.42240512 3.42240674
3.42240876 3.42241310 3.42241388 3.42241730
3.42242733 3.42243440 3.42244482 3.42245390
3.42245723 3.42246079 3.42246146 3.42246555
3.42247869 3.42248400 3.42249041 3.42249092
3.42276990 3.42279138 3.42279414 3.42280795
3.42281744 3.42282634 3.42282943 3.42283882
3.42284357 3.42284543 3.42285480 3.42285845
3.42344950 3.42346088 3.42346954 3.42347705
3.42348516 3.42349761 3.47510377
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.21517790 0.21627150 0.21629166 0.21630223
0.21647884 0.21657534 0.21987603 0.22003726
0.22033617 0.22037811 0.22042851 0.22043800
0.23343724 0.23511627 0.23513327 0.23514128
0.23563066 0.23564268 0.23674075 0.23784106
0.23785723 0.23788585 0.23808402 0.23815190
0.23830531 0.23833740 0.23840005 0.23842935
0.23846341 0.23848055 0.24446001 0.24850223
0.24854939 0.24855358 0.24956529 0.24959111
0.24959712 0.24975908 0.24979628 0.24986378
0.25016042 0.25019090 0.25020720 0.25024548
0.25027312 0.25027720 0.25030388 0.25031697
0.25032199 0.25034479 0.25035561 0.25036102
0.25037369 0.25039160 0.25039800 0.25041935
0.25042786 0.25046912 0.25270974 0.25285641
0.25285757 0.25288252 0.25290666 0.25294583
0.26010200 0.26291447 0.26292891 0.26296161
0.26511570 0.26515036 0.26552683 0.26557441
0.26559300 0.26600992 0.26602192 0.26603781
0.26610721 0.26612362 0.26615419 0.26616793
0.26619670 0.26621461 0.26643465 0.26644067
0.26645044 0.26646212 0.26647900 0.26649256
0.26654509 0.26708020 0.26709565 0.26710836
0.26728459 0.26756500 0.26759851 0.26762414
0.26763790 0.26767433 0.26773969 0.26781041
0.26783298 0.26784743 0.26788340 0.26790637
0.26792541 0.26793881 0.26794675 0.26794910
0.26799398 0.26800734 0.26802286 0.26804910
0.26806599 0.26807283 0.26808893 0.26811862
0.26814706 0.26815570 0.26816371 0.26817427
0.26819888 0.26821754 0.26823874 0.26825471
0.26826845 0.26826927 0.27350609 0.27537650
0.27539729 0.27540639 0.27663069 0.27665903
0.27668722 0.27671399 0.27687614 0.27690439
0.27695020 0.27696803 0.27699591 0.27704265
0.27706735 0.27708037 0.27708961 0.27709998
0.27712747 0.27713240 0.27717550 0.27718573
0.27719684 0.27724252 0.27868494 0.27928339
0.27930906 0.27932072 0.28002173 0.28006424
0.28011146 0.28022200 0.28023289 0.28024606
0.28026290 0.28027405 0.28028241 0.28033275
0.28037367 0.28042731 0.28045540 0.28047623
0.28053181 0.28053904 0.28055524 0.28057626
0.28059892 0.28061612 0.28297816 0.28299543
0.28300943 0.28346592 0.28385261 0.28387842
0.28410561 0.28412446 0.28417562 0.28423147
0.28424287 0.28425949 0.28427521 0.28427826
0.28429543 0.28431910 0.28432746 0.28433521
0.28434006 0.28435506 0.28436771 0.28437801
0.28439381 0.28440424 0.28442418 0.28444622
0.28445563 0.28446767 0.28451188 0.28455095
0.28456483 0.28457089 0.28459917 0.28462080
0.28463437 0.28465370 0.28781424 0.28784643
0.28787860 0.29348556 0.29430051 0.29435528
0.29437406 0.29480599 0.29484187 0.29524389
0.29528074 0.29529792 0.29539668 0.29540386
0.29544915 0.29548048 0.29548716 0.29550270
0.29553430 0.29554915 0.29556735 0.29578122
0.29578722 0.29580803 0.29581959 0.29583020
0.29586142 0.29917751 0.29926525 0.29927270
0.29929212 0.30025318 0.30027303 0.30031372
0.30034731 0.30037466 0.30049391 0.30050541
0.30052610 0.30054738 0.30056882 0.30057909
0.30072751 0.30074937 0.30076436 0.30076954
0.30081671 0.30083073 0.30085402 0.30086087
0.30088801 0.30351667 0.30374455 0.30376783
0.30378930 0.30534123 0.30534845 0.30535108
0.30563822 0.30564816 0.30566157 0.30571686
0.30573276 0.30655807 0.30668402 0.30669313
0.30669648 0.30712932 0.30714364 0.30716956
0.30726966 0.30728012 0.30736798 0.30736890
0.30737489 0.30739597 0.30740246 0.30741159
0.30744947 0.30745427 0.30746082 0.30747917
0.30749002 0.30757663 0.30760401 0.30761959
0.30765858 0.30825891 0.30826658 0.30828550
0.30879320 0.30879538 0.30902333 0.30903463
0.30903854 0.30925720 0.30927277 0.30929003
0.30945561 0.31068429 0.31071653 0.31072799
0.31108307 0.31111970 0.31113071 0.31123738
0.31124553 0.31127370 0.31130529 0.31131395
0.31133318 0.31134913 0.31136992 0.31138827
0.31144947 0.31146817 0.31150361 0.31150588
0.31155117 0.31159038 0.31159909 0.31162177
0.31165447 0.31644760 0.31646210 0.31646483
0.31679914 0.31719045 0.31719608 0.31720634
0.31737186 0.31769475 0.31770145 0.31770728
0.31771529 0.31771578 0.31773650 0.31775498
0.31776964 0.31778869 0.31779757 0.31797546
0.31798538 0.31800667 0.31807540 0.31809752
0.31814591 0.31818544 0.31820033 0.31893519
0.32223138 0.32226354 0.32228565 0.32344327
0.32344612 0.32345437 0.32345460 0.32346347
0.32347677 0.32349968 0.32351334 0.32356695
0.32358101 0.32359810 0.32361339 0.32364042
0.32623536 0.32679338 0.32681499 0.32682742
0.32798465 0.32800066 0.32802522 0.32809715
0.32811170 0.32811542 0.32812318 0.32812878
0.32814188 0.32814941 0.32816123 0.32829128
0.32830209 0.32831129 0.32832322 0.32832575
0.32833376 0.32835009 0.32835763 0.32836810
0.32928810 0.32929056 0.32931530 0.32947595
0.32951904 0.32958521 0.32959828 0.32961379
0.32963943 0.32965028 0.32966533 0.32967610
0.32971003 0.32973862 0.32976497 0.32977990
0.32978465 0.32980569 0.32983168 0.32984083
0.32984529 0.32986128 0.32987474 0.32987703
0.32990986 0.32992367 0.32994001 0.33013440
0.33014665 0.33015391 0.33042515 0.33043051
0.33043655 0.33051367 0.33052127 0.33052651
0.33704148 0.33707924 0.33708355 0.33771706
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1.50679481 1.50683982 1.50687253 1.50694994
1.50695834 1.50698743 1.50700723 1.50701458
1.50705326 1.50707050 1.51176070 1.51177055
1.51179947 1.51261492 1.51262697 1.51266417
1.51270909 1.51271512 1.51273008 1.51275223
1.51276896 1.51279765 1.51283867 1.51285107
1.51287678 1.51289359 1.52324430 1.52328450
1.52330563 1.52331550 1.52333787 1.52337562
1.52374241 1.52375921 1.52383724 1.52399193
1.52401487 1.52403408 1.58052377 1.58095961
1.58110419 1.58117927 1.58134975 1.58137985
1.58176068 1.58191213 1.58208218 1.58228072
1.58230833 1.58244833 1.58379958 1.58388588
1.58394793 1.58400277 1.58405755 1.58427272
1.58477446 1.58478153 1.58480024 1.58481980
1.58488193 1.58488802 1.58494818 1.58501662
1.58503666 1.58505983 1.58510586 1.58514182
1.58515514 1.58516983 1.58522032 1.58522936
1.58525328 1.58529953 1.58984359 1.58987435
1.58988751 1.59291728 1.59297326 1.59308607
1.59317333 1.59322473 1.59429739 1.59432944
1.59436536 1.59440566 1.59453800 1.59456793
1.59457465 1.59463040 1.59463583 1.59466042
1.59467966 1.59471097 1.59475131 1.59476615
1.59481269 1.59485863 1.59488080 1.59493019
1.59496693 1.59775687 1.59782272 1.59785213
1.59789728 1.59798625 1.59837851 1.59845708
1.59847368 1.59853991 1.59861922 1.59866486
1.59873256 1.59884349 1.59885083 1.59886048
1.59917478 1.59931927 1.59934024 1.59961664
1.59965363 1.59974657 1.59989971 1.59993428
1.60000357 1.60007491 1.60011596 1.60019202
1.60021631 1.60023094 1.60025483 1.60028326
1.60032459 1.60036929 1.60053842 1.60055450
1.60058978 1.60389179 1.60390940 1.60392843
1.60439848 1.60441705 1.60467092 1.60468237
1.60469288 1.60474997 1.60481904 1.60486667
1.60491760 1.60492279 1.60493643 1.60495771
1.60499132 1.60501514 1.60503287 1.60517203
1.60522873 1.60523414 1.60526455 1.60534244
1.60537585 1.60553646 1.60560935 1.60565278
1.60566527 1.60568281 1.60572739 1.60577527
1.60578671 1.60580617 1.60600962 1.60606199
1.60611391 1.61396134 1.61452056 1.61458512
1.61459821 1.61481145 1.61484993 1.61505062
1.61509187 1.61518922 1.61522251 1.61526503
1.61536813 1.61543330 1.61546477 1.61548763
1.61552175 1.61562182 1.61564032 1.61566920
1.61574454 1.61582042 1.61612354 1.61618669
1.61625537 1.62649908 1.62656044 1.62659390
1.62660958 1.62672094 1.62680932 1.62693607
1.62695774 1.64572927 1.64576224 1.64578902
1.64586204 1.64591296 1.64616836 1.64618632
1.64624433 1.64640905 1.64644148 1.64647659
1.64650256 1.64657112 1.64657772 1.64663766
1.64667480 1.64670616 1.64684591 1.64687555
1.64688587 1.64691125 1.64695135 1.64701882
1.64714672 1.65528802 1.65537742 1.65547425
1.65559532 1.65565227 1.65585379 1.65588455
1.65589580 1.65593833 1.65600549 1.65605924
1.65609534 1.66383231 1.66387343 1.66408010
1.66411266 1.66413372 1.66416040 1.66422502
1.66427205 1.66428377 1.66432792 1.66435432
1.66445427 1.66521654 1.66529073 1.66540511
1.66541728 1.66545831 1.66555470 1.66562189
1.66566543 1.66572620 1.66575820 1.66581745
1.66595063 1.68717826 1.68719514 1.68722179
1.68724505 1.68725054 1.68778688 1.70422482
1.70426366 1.70528686 1.70531437 1.70532696
1.70535807 1.70539392 1.70540594 1.70546092
1.70567207 1.70568482 1.70578697 1.70581225
1.70582613 1.70583054 1.70585025 1.70590118
1.70592057 1.70593439 1.70594727 1.70598200
1.70602871 1.70605186 1.70609873 1.70828368
1.70830307 1.70832457 1.70835622 1.70836753
1.70846869 1.70848748 1.70851173 1.70853538
1.70854486 1.70854902 1.70856602 1.70872396
1.70876187 1.70877485 1.70879422 1.70881083
1.70894951 1.70896854 1.70900820 1.70905151
1.70905894 1.70911125 1.70915428 1.70996173
1.71009724 1.71029431 1.71797559 1.71801258
1.71804032 1.71860013 1.71863072 1.71873149
1.71875476 1.71879532 1.71900727 1.71921796
1.71926677 1.71929257 1.71929987 1.71932008
1.71932636 1.71934840 1.71936212 1.71938391
1.71941507 1.71945290 1.71946356 1.72014580
1.72015027 1.72019658 1.73292768 1.73293673
1.73300854 1.73301530 1.73305289 1.73313959
1.73320940 1.73324773 1.73333101 1.73337112
1.73343430 1.73347388 1.73351790 1.73358159
1.73364871 1.73365780 1.74725853 1.74932012
1.74937501 1.74947989 1.74961114 1.74965630
1.74975891 1.75038597 1.75045277 1.75050051
1.75054470 1.75058274 1.75063675 1.75065153
1.75078258 1.75129197 1.75133996 1.75138887
1.75140462 1.75141441 1.75149626 1.75150369
1.75152996 1.75158372 1.75161179 1.75165182
1.75165845 1.75169863 1.75170761 1.75175721
1.75178639 1.75179047 1.75181445 1.75185159
1.75187559 1.75190407 1.75191633 1.75192709
1.75194523 1.75199120 1.75200657 1.75212071
1.75216677 1.75234480 1.75240243 1.75317946
1.75324212 1.75334139 1.76584794 1.76586507
1.76590927 1.76596548 1.76599670 1.76609410
1.76612758 1.76615871 1.76629124 1.76643184
1.76650883 1.76653904 1.76660027 1.76681633
1.76684028 1.76686767 1.76690963 1.76694322
1.76697186 1.76717427 1.76721258 1.76769214
1.76773805 1.76776821 1.77498685 1.77501363
1.77508090 1.77515516 1.77518849 1.77541988
1.77548387 1.77551430 1.77553578 1.77558154
1.77560839 1.77566935 1.77572923 1.77578974
1.77584305 1.77591031 1.77598393 1.77600373
1.77603244 1.77607366 1.77609170 1.77720098
1.77723480 1.77728618 1.78704799 1.78711365
1.78714142 1.78715217 1.78719100 1.78747902
1.78750668 1.78751227 1.78762512 1.78764637
1.78766978 1.78771968 1.78773806 1.78778593
1.78789148 1.78791673 1.78792869 1.78796743
1.78798189 1.78800274 1.78804390 1.78830205
1.78832721 1.78836476 1.79190107 1.79295335
1.79299867 1.79303397 1.79335494 1.79339866
1.79340999 1.79342166 1.79343179 1.79347814
1.79352269 1.79353975 1.80562499 1.80562741
1.80567327 1.80573673 1.80576395 1.80610149
1.80612796 1.80616846 1.80622130 1.80625222
1.80627581 1.80629799 1.80631234 1.80631891
1.80634558 1.80636718 1.80639843 1.80641639
1.80644088 1.80647850 1.80654490 1.80687730
1.80698575 1.80699346 1.80962409 1.80963517
1.80969402 1.80974277 1.80977156 1.80980065
1.80987645 1.80989989 1.80991890 1.81012579
1.81015020 1.81025250 1.82562788 1.82570061
1.82575457 1.82576403 1.82583124 1.82587684
1.82598802 1.82604652 1.82611326 1.82620553
1.82625381 1.82633326 1.92816888 1.92818870
1.92822823 1.92826347 1.92832275 1.92837942
1.92848902 1.92850014 1.92859957 1.92914598
1.92918962 1.92927555 1.95739953 1.95745697
1.95763040 1.95805872 1.95820504 1.95822036
1.95827292 1.95832802 1.95836260 1.95863989
1.95873494 1.95876048 1.95889614 1.95896277
1.95903108 1.95918938 1.95925531 1.95951595
3.14783309 3.34010849 3.35871473 3.35872972
3.35873438 3.35920053 3.35920708 3.36837692
3.37348649 3.37350379 3.37353831 3.37449632
3.37453333 3.37456874 3.37462518 3.37581450
3.37583289 3.37586503 3.37589924 3.37593866
3.37596525 3.37598150 3.37600426 3.37600567
3.37601241 3.37602039 3.37602977 3.38088227
3.38274848 3.38280538 3.38290958 3.38755392
3.38760102 3.38765824 3.38774235 3.39146089
3.39148387 3.39149014 3.39154729 3.39232536
3.39240374 3.39250146 3.39251263 3.39254697
3.39255349 3.39257006 3.39258726 3.39278898
3.39280653 3.39281126 3.39283223 3.39285531
3.39287058 3.39288705 3.39291981 3.39375163
3.39411406 3.39413022 3.39415010 3.39459780
3.39463061 3.39469681 3.39477068 3.39480318
3.39484356 3.39508662 3.39509890 3.39510992
3.39516370 3.39521318 3.39521829 3.39532692
3.39536274 3.39540992 3.39543365 3.39548483
3.39553700 3.39555490 3.39556225 3.39562213
3.39562727 3.39564441 3.39572142 3.39577413
3.39579963 3.39582793 3.39583847 3.39586073
3.39588684 3.39589067 3.39589690 3.39591450
3.39592355 3.39595010 3.39596444 3.39597725
3.39600006 3.39600593 3.39603929 3.39606660
3.39606779 3.39608919 3.39610115 3.39613406
3.39614331 3.39616026 3.39617421 3.39627182
3.39630377 3.39907202 3.39909749 3.39913085
3.39919139 3.39970649 3.39971449 3.39976153
3.39976843 3.39978126 3.39979248 3.39989244
3.39990198 3.40125689 3.40191079 3.40192122
3.40196927 3.40474382 3.40689532 3.40691411
3.40692674 3.40693837 3.40721211 3.40721962
3.40723775 3.40757976 3.40758935 3.40779193
3.40780949 3.40783349 3.40794426 3.40796851
3.40809627 3.40814720 3.40832753 3.40835950
3.40838238 3.40839763 3.40840779 3.40842887
3.40847742 3.40849306 3.40851939 3.40853236
3.40858956 3.40863437 3.40864963 3.40873507
3.40971665 3.40972414 3.40975994 3.40983758
3.40988384 3.40995112 3.40995921 3.40999007
3.41010837 3.41020968 3.41023096 3.41024640
3.41050434 3.41052760 3.41055070 3.41063097
3.41067065 3.41068745 3.41080810 3.41082700
3.41084353 3.41085238 3.41088131 3.41089156
3.41094412 3.41096526 3.41099935 3.41106853
3.41108984 3.41110711 3.41111976 3.41112978
3.41114470 3.41116336 3.41117029 3.41118091
3.41124786 3.41127274 3.41129282 3.41129952
3.41130858 3.41131944 3.41132295 3.41134176
3.41134577 3.41137538 3.41139603 3.41140611
3.41141725 3.41142791 3.41143590 3.41144544
3.41149718 3.41151280 3.41152141 3.41172202
3.41174696 3.41177888 3.41179345 3.41184165
3.41184740 3.41185525 3.41189270 3.41189634
3.41190574 3.41191870 3.41193741 3.41204152
3.41208132 3.41209692 3.41217685 3.41219028
3.41222064 3.41249196 3.41251404 3.41252028
3.41253450 3.41253780 3.41254344 3.41255722
3.41256530 3.41257753 3.41258141 3.41259113
3.41263171 3.41266503 3.41268729 3.41270310
3.41271434 3.41272257 3.41272909 3.41309071
3.41337813 3.41339538 3.41341298 3.41349366
3.41352750 3.41356334 3.41356630 3.41358616
3.41358926 3.41436611 3.41441524 3.41443661
3.41445706 3.41463544 3.41464997 3.41466587
3.41477398 3.41482371 3.41506579 3.41510511
3.41510640 3.41512268 3.41519249 3.41520151
3.41521742 3.41522859 3.41523922 3.41527991
3.41530015 3.41531146 3.41532071 3.41533097
3.41533679 3.41564419 3.41572148 3.41578337
3.41579234 3.41580058 3.41581146 3.41584523
3.41585780 3.41623458 3.41626435 3.41629467
3.41632302 3.41633030 3.41633854 3.41636739
3.41638916 3.41641524 3.41646503 3.41648890
3.41650243 3.41655618 3.41657918 3.41660018
3.41661497 3.41662011 3.41663138 3.41671296
3.41673293 3.41673804 3.41674881 3.41675660
3.41676862 3.41678398 3.41682885 3.41683760
3.41686477 3.41688758 3.41692323 3.41716108
3.41729388 3.41730891 3.41731947 3.41750621
3.41756100 3.41757032 3.41758010 3.41759578
3.41787868 3.41789626 3.41791371 3.41840871
3.41840981 3.41842466 3.41851324 3.41852398
3.41856362 3.41857845 3.41859277 3.41859837
3.41861361 3.41861813 3.41862181 3.41863281
3.41863650 3.41864476 3.41864769 3.41866175
3.41880691 3.41881177 3.41882691 3.41883703
3.41885010 3.41886716 3.41890546 3.41893029
3.41894942 3.41896733 3.41902033 3.41903435
3.41904376 3.41911500 3.41912888 3.41915878
3.41919360 3.41919730 3.41920838 3.41927581
3.41928175 3.41929287 3.41935850 3.41936763
3.41939989 3.41942766 3.41943727 3.41944388
3.41947243 3.41948469 3.41948999 3.41952440
3.41953229 3.41953462 3.41953840 3.41954074
3.41962681 3.41978127 3.41979297 3.41981103
3.41989351 3.41991009 3.41991909 3.41992676
3.41994399 3.41995994 3.41996672 3.41997304
3.41997947 3.41998551 3.42005278 3.42007648
3.42008464 3.42009767 3.42013738 3.42023015
3.42024529 3.42025800 3.42026392 3.42026828
3.42029569 3.42041237 3.42043336 3.42044789
3.42045854 3.42047640 3.42049293 3.42049675
3.42050591 3.42051358 3.42053913 3.42055064
3.42056768 3.42063364 3.42067355 3.42068696
3.42069586 3.42070823 3.42072861 3.42122196
3.42128369 3.42130161 3.42131174 3.42132424
3.42133812 3.42134686 3.42138044 3.42139423
3.42141850 3.42143243 3.42145345 3.42166487
3.42167091 3.42168904 3.42169911 3.42171024
3.42178701 3.42179869 3.42181061 3.42190115
3.42190893 3.42193701 3.42194327 3.42195889
3.42200094 3.42201207 3.42201633 3.42204330
3.42206281 3.42230382 3.42230710 3.42231797
3.42231992 3.42232515 3.42233112 3.42233987
3.42236744 3.42237634 3.42237695 3.42238604
3.42238833 3.42239675 3.42240211 3.42240450
3.42240846 3.42240991 3.42241644 3.42242022
3.42242198 3.42242275 3.42243070 3.42243162
3.42243370 3.42244226 3.42245032 3.42246002
3.42247152 3.42247272 3.42247569 3.42247739
3.42248534 3.42249719 3.42250010 3.42250527
3.42251040 3.42279027 3.42280448 3.42280738
3.42282104 3.42283416 3.42283720 3.42284821
3.42285161 3.42285870 3.42286856 3.42287155
3.42287599 3.42346446 3.42347452 3.42348105
3.42349608 3.42350770 3.42351031 3.47533997
HOMO - LUMO gap [eV] : 0.002825
HOMO - LUMO gap [eV] : 0.631025
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2018.062869246523860
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 1 x 1 252928 100.0% 0.0% 0.0%
flops 129 x 479 x 33 69329502 100.0% 0.0% 0.0%
flops 129 x 448 x 33 259370496 100.0% 0.0% 0.0%
flops 129 x 65 x 33 417271140 100.0% 0.0% 0.0%
flops 845 x 479 x 33 454135110 100.0% 0.0% 0.0%
flops 858 x 479 x 33 461121804 100.0% 0.0% 0.0%
flops 128 x 479 x 33 481544448 100.0% 0.0% 0.0%
flops 129 x 480 x 33 486319680 100.0% 0.0% 0.0%
flops 13 x 31 x 31 869912576 100.0% 0.0% 0.0%
flops 129 x 479 x 32 1008429120 100.0% 0.0% 0.0%
flops 129 x 479 x 64 1075657728 100.0% 0.0% 0.0%
flops 129 x 64 x 33 1232554752 100.0% 0.0% 0.0%
flops 819 x 479 x 33 1320485166 100.0% 0.0% 0.0%
flops 832 x 479 x 33 1341445248 100.0% 0.0% 0.0%
flops 845 x 448 x 33 1698977280 100.0% 0.0% 0.0%
flops 858 x 448 x 33 1725115392 100.0% 0.0% 0.0%
flops 128 x 448 x 33 1801519104 100.0% 0.0% 0.0%
flops 845 x 65 x 33 1874150850 100.0% 0.0% 0.0%
flops 858 x 65 x 33 1902983940 100.0% 0.0% 0.0%
flops 128 x 65 x 33 2898255360 100.0% 0.0% 0.0%
flops 845 x 480 x 33 3185582400 100.0% 0.0% 0.0%
flops 858 x 480 x 33 3234591360 100.0% 0.0% 0.0%
flops 128 x 480 x 33 3377848320 100.0% 0.0% 0.0%
flops 129 x 448 x 32 3772661760 100.0% 0.0% 0.0%
flops 129 x 448 x 64 4024172544 100.0% 0.0% 0.0%
flops 129 x 479 x 286 4806845472 100.0% 0.0% 0.0%
flops 129 x 96 x 33 4930219008 100.0% 0.0% 0.0%
flops 819 x 448 x 33 4940103168 100.0% 0.0% 0.0%
flops 832 x 448 x 33 5018517504 100.0% 0.0% 0.0%
flops 819 x 65 x 33 5449454010 100.0% 0.0% 0.0%
flops 832 x 65 x 33 5535953280 100.0% 0.0% 0.0%
flops 845 x 64 x 33 5535953280 100.0% 0.0% 0.0%
flops 858 x 64 x 33 5621121792 100.0% 0.0% 0.0%
flops 129 x 65 x 32 6069398400 100.0% 0.0% 0.0%
flops 129 x 65 x 64 6474024960 100.0% 0.0% 0.0%
flops 845 x 479 x 32 6605601600 100.0% 0.0% 0.0%
flops 858 x 479 x 32 6707226240 100.0% 0.0% 0.0%
flops 128 x 479 x 32 7004282880 100.0% 0.0% 0.0%
flops 845 x 479 x 64 7045975040 100.0% 0.0% 0.0%
flops 129 x 480 x 32 7073740800 100.0% 0.0% 0.0%
flops 858 x 479 x 64 7154374656 100.0% 0.0% 0.0%
flops 128 x 479 x 64 7471235072 100.0% 0.0% 0.0%
flops 129 x 480 x 64 7545323520 100.0% 0.0% 0.0%
flops 128 x 64 x 33 8561000448 100.0% 0.0% 0.0%
flops 129 x 479 x 273 9176704992 100.0% 0.0% 0.0%
flops 819 x 480 x 33 9262693440 100.0% 0.0% 0.0%
flops 832 x 480 x 33 9409720320 100.0% 0.0% 0.0%
flops 819 x 64 x 33 16096848768 100.0% 0.0% 0.0%
flops 832 x 64 x 33 16352354304 100.0% 0.0% 0.0%
flops 129 x 65 x 286 16959433920 100.0% 0.0% 0.0%
flops 129 x 64 x 32 17928069120 100.0% 0.0% 0.0%
flops 129 x 448 x 286 17983021056 100.0% 0.0% 0.0%
flops 129 x 64 x 64 19123273728 100.0% 0.0% 0.0%
flops 819 x 479 x 32 19207056960 100.0% 0.0% 0.0%
flops 832 x 479 x 32 19511930880 100.0% 0.0% 0.0%
flops 819 x 479 x 64 20487527424 100.0% 0.0% 0.0%
flops 832 x 479 x 64 20812726272 100.0% 0.0% 0.0%
flops 845 x 96 x 33 22143813120 100.0% 0.0% 0.0%
flops 858 x 96 x 33 22484487168 100.0% 0.0% 0.0%
flops 703 x 479 x 286 26195444704 100.0% 0.0% 0.0%
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flops 845 x 96 x 273 1474021785600 100.0% 0.0% 0.0%
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flops 704 x 448 x 273 2810369802240 100.0% 0.0% 0.0%
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flops 128 x 96 x 286 2982433259520 100.0% 0.0% 0.0%
flops 819 x 544 x 273 3176037236736 100.0% 0.0% 0.0%
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flops 819 x 96 x 273 4286001807360 100.0% 0.0% 0.0%
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flops 832 x 480 x 256 4588358860800 100.0% 0.0% 0.0%
flops 832 x 448 x 273 4871307657216 100.0% 0.0% 0.0%
flops 13 x 13 x 32 4976860893056 100.0% 0.0% 0.0%
flops 832 x 480 x 286 5126057164800 100.0% 0.0% 0.0%
flops 13 x 13 x 64 5137404792832 100.0% 0.0% 0.0%
flops 832 x 448 x 288 5138961924096 100.0% 0.0% 0.0%
flops 704 x 480 x 273 5670924779520 100.0% 0.0% 0.0%
flops 128 x 96 x 273 5693736222720 100.0% 0.0% 0.0%
flops 832 x 544 x 286 6196833550336 100.0% 0.0% 0.0%
flops 832 x 576 x 273 6263109844992 100.0% 0.0% 0.0%
flops 832 x 480 x 273 9786109132800 100.0% 0.0% 0.0%
flops 832 x 480 x 288 10323807436800 100.0% 0.0% 0.0%
flops 832 x 544 x 273 11830318596096 100.0% 0.0% 0.0%
flops 13 x 32 x 13 120913857811968 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 313.301700E+12 100.0% 0.0% 0.0%
flops max/rank 3.552418E+12 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 12024023734 100.0% 0.0% 0.0%
number of processed stacks 23936401 100.0% 0.0% 0.0%
average stack size 502.3 0.0 0.0
marketing flops 449.288811E+12
-------------------------------------------------------------------------------
# multiplications 5683
max memory usage/rank 766.078976E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 23459424
MPI messages size (bytes):
total size 9.195738E+12
min size 0.000000E+00
max size 1.976832E+06
average size 391.984812E+03
MPI breakdown and total messages size (bytes):
size <= 128 753408 0
128 < size <= 8192 4123 33775616
8192 < size <= 32768 5893014 155856824880
32768 < size <= 131072 2610575 148724317744
131072 < size <= 4194304 14198304 8891617377936
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 96 Suggested: 100 196 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 1169
MP_Bcast 242 12.
MP_Allreduce 29264 18.
MP_Alltoall 35560 382829.
MP_Wait 545568
MP_ISend 531854 188104.
MP_IRecv 529108 188129.
MP_Memory 483594
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 723
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 122690 cutoff [a.u.] 175.00
count for grid 2: 2665037 cutoff [a.u.] 58.33
count for grid 3: 4071400 cutoff [a.u.] 19.44
count for grid 4: 1963993 cutoff [a.u.] 6.48
total gridlevel count : 8823120
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 6117 61183.
MP_Allreduce 17037 782.
MP_Sync 4
MP_Alltoall 6037 5979057.
MP_ISendRecv 96900 29556.
MP_Wait 135966
MP_ISend 34140 245415.
MP_IRecv 34140 245352.
MP_Recv 1197 1703936.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
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.
https://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.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://dx.doi.org/10.1088/0953-8984/26/21/213201
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.
https://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.
https://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.
https://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.
https://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.
https://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.
https://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.
https://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://dx.doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://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.
https://dx.doi.org/10.1103/PhysRevB.54.1703
BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY.
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).
A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
https://dx.doi.org/10.1137/0916069
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.033 0.051 594.855 594.855
cp_geo_opt 1 2.0 0.001 0.002 594.517 594.518
geoopt_lbfgs 1 3.0 0.000 0.001 594.515 594.516
cp_eval_at 17 4.9 0.003 0.008 594.467 594.470
cp_opt_gopt_step 6 4.0 0.002 0.004 570.877 570.877
qs_forces 16 6.0 0.005 0.007 570.825 570.826
qs_energies 17 6.9 0.004 0.008 562.444 562.477
scf_env_do_scf 17 7.9 0.001 0.005 295.031 295.039
scf_env_do_scf_inner_loop 111 8.9 0.005 0.021 259.428 260.243
scf_post_calculation_gpw 17 7.9 0.002 0.005 233.519 233.540
dbcsr_multiply_generic 5683 14.4 0.379 0.404 212.908 221.624
make_lumo 17 8.9 0.001 0.001 198.250 198.273
multiply_cannon 5683 15.4 1.781 2.139 168.379 182.754
rebuild_ks_matrix 127 10.6 0.001 0.001 164.792 165.769
qs_ks_build_kohn_sham_matrix 127 11.6 0.020 0.025 164.791 165.768
qs_ks_update_qs_env 130 9.9 0.001 0.001 140.980 141.832
multiply_cannon_multrec 136392 16.4 119.856 141.247 119.906 141.300
ot_eigensolver 34 9.9 0.011 0.026 132.676 132.911
ot_mini 145 12.5 0.003 0.004 92.552 93.397
qs_rho_update_rho 128 10.1 0.001 0.002 79.625 79.767
calculate_rho_elec 256 11.1 40.238 40.830 79.624 79.766
sum_up_and_integrate 127 12.6 0.500 0.600 78.862 78.906
integrate_v_rspace 254 13.6 48.784 49.559 78.362 78.520
pw_transfer 4472 14.4 0.351 0.457 69.885 72.483
qs_scf_new_mos 111 9.9 0.001 0.001 71.638 72.453
qs_scf_loop_do_ot 111 10.9 0.001 0.001 71.637 72.452
fft_wrap_pw1pw2 4218 15.5 0.037 0.045 69.113 71.664
qs_ot_get_derivative 256 13.7 0.004 0.005 69.550 70.487
fft_wrap_pw1pw2_180 2688 16.5 5.965 6.713 66.235 68.693
mp_waitall_1 647394 17.5 45.930 66.811 45.930 66.811
subspace_eigenvalues_ks_fm 68 9.9 0.008 0.111 66.232 66.305
ot_scf_mini 111 11.9 0.005 0.007 65.270 66.038
qs_vxc_create 127 12.6 0.004 0.005 60.659 61.102
xc_vxc_pw_create 127 13.6 1.272 1.528 60.656 61.099
fft3d_ps 4218 17.5 24.007 25.657 53.569 56.519
multiply_cannon_metrocomm3 136392 16.4 0.311 0.352 26.715 51.868
cp_dbcsr_sm_fm_multiply 439 11.1 0.017 0.035 48.864 49.017
cp_dbcsr_sm_fm_multiply_core 439 12.1 0.002 0.003 38.703 42.886
cp_fm_diag_elpa 152 13.7 0.001 0.002 35.614 35.755
cp_fm_diag_elpa_base 152 14.7 35.152 35.314 35.612 35.753
init_scf_loop 19 8.9 0.001 0.003 34.683 34.704
rs_pw_transfer 2124 14.2 0.018 0.022 33.664 34.485
xc_rho_set_and_dset_create 127 14.6 0.636 0.753 29.906 30.984
make_m2s 11366 15.4 0.322 0.347 29.385 30.062
apply_preconditioner_dbcsr 328 14.5 0.001 0.001 27.702 29.826
apply_single 328 15.5 0.001 0.002 27.701 29.825
mp_alltoall_z22v 4218 19.5 21.883 29.246 21.883 29.246
cp_gemm 743 11.0 0.003 0.004 27.727 28.216
cp_gemm_fm_gemm 743 12.0 0.003 0.003 27.724 28.213
cp_fm_gemm 743 13.0 27.722 28.210 27.722 28.210
init_scf_run 17 7.9 0.001 0.002 27.746 27.747
scf_env_initial_rho_setup 17 8.9 0.000 0.001 27.745 27.747
density_rs2pw 256 12.1 0.017 0.020 26.291 27.186
potential_pw2rs 254 14.6 0.052 0.060 26.432 26.593
make_images 11366 16.4 0.774 0.806 25.383 26.050
wfi_extrapolate 17 9.9 0.004 0.017 25.941 25.942
qs_scf_post_moments 17 8.9 0.001 0.001 24.518 24.519
qs_moment_berry_phase 17 9.9 0.022 0.029 24.517 24.518
qs_ks_update_qs_env_forces 16 7.0 0.000 0.000 24.177 24.299
multiply_cannon_metrocomm1 136392 16.4 0.234 0.276 6.831 22.600
copy_dbcsr_to_fm 1168 12.2 0.029 0.034 17.920 21.862
make_basis_sv_dbcsr 34 10.9 0.002 0.002 19.707 20.380
qs_ot_get_p 328 12.3 0.003 0.004 17.282 20.361
rs_grid_zero 1616 13.8 19.816 20.213 19.816 20.213
yz_to_x 1545 18.2 2.537 2.706 13.995 19.307
mp_sum_l 26266 15.5 10.549 18.558 10.549 18.558
dbcsr_complete_redistribute 2332 13.3 3.867 4.384 16.384 16.722
hybrid_alltoall_any 12534 18.0 0.574 4.204 12.762 15.355
x_to_yz 1653 18.8 4.293 5.246 14.635 15.327
mp_irecv_dv 309563 17.4 5.393 15.012 5.393 15.012
multiply_cannon_metrocomm4 125026 16.4 0.450 0.491 5.594 14.756
ot_diis_step 111 13.9 0.008 0.010 14.750 14.751
rs_pw_transfer_PW2RS_180 304 15.9 6.191 6.385 14.428 14.715
make_images_data 11366 17.4 0.139 0.165 12.657 13.800
mp_alltoall_d11v 11929 14.9 12.567 13.320 12.567 13.320
dbcsr_desymmetrize_deep 1168 13.2 0.806 0.888 8.728 12.921
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-04-19 15:44:45.331
***** ** *** *** ** PROGRAM RAN ON gadi-cpu-clx-2223.gadi.nci.org
** **** ****** PROGRAM RAN BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 415742
**** ** ******* ** PROGRAM STOPPED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/PBE
-------------- next part --------------
#Generated by Multiwfn
&GLOBAL
PROJECT si-s-01
PRINT_LEVEL MEDIUM
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 21.72352000 0.00000000 0.00000000
B 0.00000000 21.72352000 0.00000000
C 0.00000000 0.00000000 21.72352000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
P 0.67886000 0.67886000 0.67886000
Si 2.03658000 2.03658000 4.75202000
Si 4.75202000 2.03658000 2.03658000
Si 2.03658000 4.75202000 2.03658000
Si 0.67886000 3.39430000 3.39430000
Si 3.39430000 0.67886000 3.39430000
Si 3.39430000 3.39430000 0.67886000
Si 4.75202000 4.75202000 4.75202000
Si 0.67886000 0.67886000 6.10974000
Si 2.03658000 2.03658000 10.18290000
Si 4.75202000 2.03658000 7.46746000
Si 2.03658000 4.75202000 7.46746000
Si 0.67886000 3.39430000 8.82518000
Si 3.39430000 0.67886000 8.82518000
Si 3.39430000 3.39430000 6.10974000
Si 4.75202000 4.75202000 10.18290000
Si 0.67886000 0.67886000 11.54062000
Si 2.03658000 2.03658000 15.61378000
Si 4.75202000 2.03658000 12.89834000
Si 2.03658000 4.75202000 12.89834000
Si 0.67886000 3.39430000 14.25606000
Si 3.39430000 0.67886000 14.25606000
Si 3.39430000 3.39430000 11.54062000
Si 4.75202000 4.75202000 15.61378000
Si 0.67886000 0.67886000 16.97150000
Si 2.03658000 2.03658000 21.04466000
Si 4.75202000 2.03658000 18.32922000
Si 2.03658000 4.75202000 18.32922000
Si 0.67886000 3.39430000 19.68694000
Si 3.39430000 0.67886000 19.68694000
Si 3.39430000 3.39430000 16.97150000
Si 4.75202000 4.75202000 21.04466000
Si 0.67886000 6.10974000 0.67886000
Si 2.03658000 7.46746000 4.75202000
Si 4.75202000 7.46746000 2.03658000
Si 2.03658000 10.18290000 2.03658000
Si 0.67886000 8.82518000 3.39430000
Si 3.39430000 6.10974000 3.39430000
Si 3.39430000 8.82518000 0.67886000
Si 4.75202000 10.18290000 4.75202000
Si 0.67886000 6.10974000 6.10974000
Si 2.03658000 7.46746000 10.18290000
Si 4.75202000 7.46746000 7.46746000
Si 2.03658000 10.18290000 7.46746000
Si 0.67886000 8.82518000 8.82518000
Si 3.39430000 6.10974000 8.82518000
Si 3.39430000 8.82518000 6.10974000
Si 4.75202000 10.18290000 10.18290000
Si 0.67886000 6.10974000 11.54062000
Si 2.03658000 7.46746000 15.61378000
Si 4.75202000 7.46746000 12.89834000
Si 2.03658000 10.18290000 12.89834000
Si 0.67886000 8.82518000 14.25606000
Si 3.39430000 6.10974000 14.25606000
Si 3.39430000 8.82518000 11.54062000
Si 4.75202000 10.18290000 15.61378000
Si 0.67886000 6.10974000 16.97150000
Si 2.03658000 7.46746000 21.04466000
Si 4.75202000 7.46746000 18.32922000
Si 2.03658000 10.18290000 18.32922000
Si 0.67886000 8.82518000 19.68694000
Si 3.39430000 6.10974000 19.68694000
Si 3.39430000 8.82518000 16.97150000
Si 4.75202000 10.18290000 21.04466000
Si 0.67886000 11.54062000 0.67886000
Si 2.03658000 12.89834000 4.75202000
Si 4.75202000 12.89834000 2.03658000
Si 2.03658000 15.61378000 2.03658000
Si 0.67886000 14.25606000 3.39430000
Si 3.39430000 11.54062000 3.39430000
Si 3.39430000 14.25606000 0.67886000
Si 4.75202000 15.61378000 4.75202000
Si 0.67886000 11.54062000 6.10974000
Si 2.03658000 12.89834000 10.18290000
Si 4.75202000 12.89834000 7.46746000
Si 2.03658000 15.61378000 7.46746000
Si 0.67886000 14.25606000 8.82518000
Si 3.39430000 11.54062000 8.82518000
Si 3.39430000 14.25606000 6.10974000
Si 4.75202000 15.61378000 10.18290000
Si 0.67886000 11.54062000 11.54062000
Si 2.03658000 12.89834000 15.61378000
Si 4.75202000 12.89834000 12.89834000
Si 2.03658000 15.61378000 12.89834000
Si 0.67886000 14.25606000 14.25606000
Si 3.39430000 11.54062000 14.25606000
Si 3.39430000 14.25606000 11.54062000
Si 4.75202000 15.61378000 15.61378000
Si 0.67886000 11.54062000 16.97150000
Si 2.03658000 12.89834000 21.04466000
Si 4.75202000 12.89834000 18.32922000
Si 2.03658000 15.61378000 18.32922000
Si 0.67886000 14.25606000 19.68694000
Si 3.39430000 11.54062000 19.68694000
Si 3.39430000 14.25606000 16.97150000
Si 4.75202000 15.61378000 21.04466000
Si 0.67886000 16.97150000 0.67886000
Si 2.03658000 18.32922000 4.75202000
Si 4.75202000 18.32922000 2.03658000
Si 2.03658000 21.04466000 2.03658000
Si 0.67886000 19.68694000 3.39430000
Si 3.39430000 16.97150000 3.39430000
Si 3.39430000 19.68694000 0.67886000
Si 4.75202000 21.04466000 4.75202000
Si 0.67886000 16.97150000 6.10974000
Si 2.03658000 18.32922000 10.18290000
Si 4.75202000 18.32922000 7.46746000
Si 2.03658000 21.04466000 7.46746000
Si 0.67886000 19.68694000 8.82518000
Si 3.39430000 16.97150000 8.82518000
Si 3.39430000 19.68694000 6.10974000
Si 4.75202000 21.04466000 10.18290000
Si 0.67886000 16.97150000 11.54062000
Si 2.03658000 18.32922000 15.61378000
Si 4.75202000 18.32922000 12.89834000
Si 2.03658000 21.04466000 12.89834000
Si 0.67886000 19.68694000 14.25606000
Si 3.39430000 16.97150000 14.25606000
Si 3.39430000 19.68694000 11.54062000
Si 4.75202000 21.04466000 15.61378000
Si 0.67886000 16.97150000 16.97150000
Si 2.03658000 18.32922000 21.04466000
Si 4.75202000 18.32922000 18.32922000
Si 2.03658000 21.04466000 18.32922000
Si 0.67886000 19.68694000 19.68694000
Si 3.39430000 16.97150000 19.68694000
Si 3.39430000 19.68694000 16.97150000
Si 4.75202000 21.04466000 21.04466000
Si 6.10974000 0.67886000 0.67886000
Si 7.46746000 2.03658000 4.75202000
Si 10.18290000 2.03658000 2.03658000
Si 7.46746000 4.75202000 2.03658000
Si 6.10974000 3.39430000 3.39430000
Si 8.82518000 0.67886000 3.39430000
Si 8.82518000 3.39430000 0.67886000
Si 10.18290000 4.75202000 4.75202000
Si 6.10974000 0.67886000 6.10974000
Si 7.46746000 2.03658000 10.18290000
Si 10.18290000 2.03658000 7.46746000
Si 7.46746000 4.75202000 7.46746000
Si 6.10974000 3.39430000 8.82518000
Si 8.82518000 0.67886000 8.82518000
Si 8.82518000 3.39430000 6.10974000
Si 10.18290000 4.75202000 10.18290000
Si 6.10974000 0.67886000 11.54062000
Si 7.46746000 2.03658000 15.61378000
Si 10.18290000 2.03658000 12.89834000
Si 7.46746000 4.75202000 12.89834000
Si 6.10974000 3.39430000 14.25606000
Si 8.82518000 0.67886000 14.25606000
Si 8.82518000 3.39430000 11.54062000
Si 10.18290000 4.75202000 15.61378000
Si 6.10974000 0.67886000 16.97150000
Si 7.46746000 2.03658000 21.04466000
Si 10.18290000 2.03658000 18.32922000
Si 7.46746000 4.75202000 18.32922000
Si 6.10974000 3.39430000 19.68694000
Si 8.82518000 0.67886000 19.68694000
Si 8.82518000 3.39430000 16.97150000
Si 10.18290000 4.75202000 21.04466000
Si 6.10974000 6.10974000 0.67886000
Si 7.46746000 7.46746000 4.75202000
Si 10.18290000 7.46746000 2.03658000
Si 7.46746000 10.18290000 2.03658000
Si 6.10974000 8.82518000 3.39430000
Si 8.82518000 6.10974000 3.39430000
Si 8.82518000 8.82518000 0.67886000
Si 10.18290000 10.18290000 4.75202000
Si 6.10974000 6.10974000 6.10974000
Si 7.46746000 7.46746000 10.18290000
Si 10.18290000 7.46746000 7.46746000
Si 7.46746000 10.18290000 7.46746000
Si 6.10974000 8.82518000 8.82518000
Si 8.82518000 6.10974000 8.82518000
Si 8.82518000 8.82518000 6.10974000
Si 10.18290000 10.18290000 10.18290000
Si 6.10974000 6.10974000 11.54062000
Si 7.46746000 7.46746000 15.61378000
Si 10.18290000 7.46746000 12.89834000
Si 7.46746000 10.18290000 12.89834000
Si 6.10974000 8.82518000 14.25606000
Si 8.82518000 6.10974000 14.25606000
Si 8.82518000 8.82518000 11.54062000
Si 10.18290000 10.18290000 15.61378000
Si 6.10974000 6.10974000 16.97150000
Si 7.46746000 7.46746000 21.04466000
Si 10.18290000 7.46746000 18.32922000
Si 7.46746000 10.18290000 18.32922000
Si 6.10974000 8.82518000 19.68694000
Si 8.82518000 6.10974000 19.68694000
Si 8.82518000 8.82518000 16.97150000
Si 10.18290000 10.18290000 21.04466000
Si 6.10974000 11.54062000 0.67886000
Si 7.46746000 12.89834000 4.75202000
Si 10.18290000 12.89834000 2.03658000
Si 7.46746000 15.61378000 2.03658000
Si 6.10974000 14.25606000 3.39430000
Si 8.82518000 11.54062000 3.39430000
Si 8.82518000 14.25606000 0.67886000
Si 10.18290000 15.61378000 4.75202000
Si 6.10974000 11.54062000 6.10974000
Si 7.46746000 12.89834000 10.18290000
Si 10.18290000 12.89834000 7.46746000
Si 7.46746000 15.61378000 7.46746000
Si 6.10974000 14.25606000 8.82518000
Si 8.82518000 11.54062000 8.82518000
Si 8.82518000 14.25606000 6.10974000
Si 10.18290000 15.61378000 10.18290000
Si 6.10974000 11.54062000 11.54062000
Si 7.46746000 12.89834000 15.61378000
Si 10.18290000 12.89834000 12.89834000
Si 7.46746000 15.61378000 12.89834000
Si 6.10974000 14.25606000 14.25606000
Si 8.82518000 11.54062000 14.25606000
Si 8.82518000 14.25606000 11.54062000
Si 10.18290000 15.61378000 15.61378000
Si 6.10974000 11.54062000 16.97150000
Si 7.46746000 12.89834000 21.04466000
Si 10.18290000 12.89834000 18.32922000
Si 7.46746000 15.61378000 18.32922000
Si 6.10974000 14.25606000 19.68694000
Si 8.82518000 11.54062000 19.68694000
Si 8.82518000 14.25606000 16.97150000
Si 10.18290000 15.61378000 21.04466000
Si 6.10974000 16.97150000 0.67886000
Si 7.46746000 18.32922000 4.75202000
Si 10.18290000 18.32922000 2.03658000
Si 7.46746000 21.04466000 2.03658000
Si 6.10974000 19.68694000 3.39430000
Si 8.82518000 16.97150000 3.39430000
Si 8.82518000 19.68694000 0.67886000
Si 10.18290000 21.04466000 4.75202000
Si 6.10974000 16.97150000 6.10974000
Si 7.46746000 18.32922000 10.18290000
Si 10.18290000 18.32922000 7.46746000
Si 7.46746000 21.04466000 7.46746000
Si 6.10974000 19.68694000 8.82518000
Si 8.82518000 16.97150000 8.82518000
Si 8.82518000 19.68694000 6.10974000
Si 10.18290000 21.04466000 10.18290000
Si 6.10974000 16.97150000 11.54062000
Si 7.46746000 18.32922000 15.61378000
Si 10.18290000 18.32922000 12.89834000
Si 7.46746000 21.04466000 12.89834000
Si 6.10974000 19.68694000 14.25606000
Si 8.82518000 16.97150000 14.25606000
Si 8.82518000 19.68694000 11.54062000
Si 10.18290000 21.04466000 15.61378000
Si 6.10974000 16.97150000 16.97150000
Si 7.46746000 18.32922000 21.04466000
Si 10.18290000 18.32922000 18.32922000
Si 7.46746000 21.04466000 18.32922000
Si 6.10974000 19.68694000 19.68694000
Si 8.82518000 16.97150000 19.68694000
Si 8.82518000 19.68694000 16.97150000
Si 10.18290000 21.04466000 21.04466000
Si 11.54062000 0.67886000 0.67886000
Si 12.89834000 2.03658000 4.75202000
Si 15.61378000 2.03658000 2.03658000
Si 12.89834000 4.75202000 2.03658000
Si 11.54062000 3.39430000 3.39430000
Si 14.25606000 0.67886000 3.39430000
Si 14.25606000 3.39430000 0.67886000
Si 15.61378000 4.75202000 4.75202000
Si 11.54062000 0.67886000 6.10974000
Si 12.89834000 2.03658000 10.18290000
Si 15.61378000 2.03658000 7.46746000
Si 12.89834000 4.75202000 7.46746000
Si 11.54062000 3.39430000 8.82518000
Si 14.25606000 0.67886000 8.82518000
Si 14.25606000 3.39430000 6.10974000
Si 15.61378000 4.75202000 10.18290000
Si 11.54062000 0.67886000 11.54062000
Si 12.89834000 2.03658000 15.61378000
Si 15.61378000 2.03658000 12.89834000
Si 12.89834000 4.75202000 12.89834000
Si 11.54062000 3.39430000 14.25606000
Si 14.25606000 0.67886000 14.25606000
Si 14.25606000 3.39430000 11.54062000
Si 15.61378000 4.75202000 15.61378000
Si 11.54062000 0.67886000 16.97150000
Si 12.89834000 2.03658000 21.04466000
Si 15.61378000 2.03658000 18.32922000
Si 12.89834000 4.75202000 18.32922000
Si 11.54062000 3.39430000 19.68694000
Si 14.25606000 0.67886000 19.68694000
Si 14.25606000 3.39430000 16.97150000
Si 15.61378000 4.75202000 21.04466000
Si 11.54062000 6.10974000 0.67886000
Si 12.89834000 7.46746000 4.75202000
Si 15.61378000 7.46746000 2.03658000
Si 12.89834000 10.18290000 2.03658000
Si 11.54062000 8.82518000 3.39430000
Si 14.25606000 6.10974000 3.39430000
Si 14.25606000 8.82518000 0.67886000
Si 15.61378000 10.18290000 4.75202000
Si 11.54062000 6.10974000 6.10974000
Si 12.89834000 7.46746000 10.18290000
Si 15.61378000 7.46746000 7.46746000
Si 12.89834000 10.18290000 7.46746000
Si 11.54062000 8.82518000 8.82518000
Si 14.25606000 6.10974000 8.82518000
Si 14.25606000 8.82518000 6.10974000
Si 15.61378000 10.18290000 10.18290000
Si 11.54062000 6.10974000 11.54062000
Si 12.89834000 7.46746000 15.61378000
Si 15.61378000 7.46746000 12.89834000
Si 12.89834000 10.18290000 12.89834000
Si 11.54062000 8.82518000 14.25606000
Si 14.25606000 6.10974000 14.25606000
Si 14.25606000 8.82518000 11.54062000
Si 15.61378000 10.18290000 15.61378000
Si 11.54062000 6.10974000 16.97150000
Si 12.89834000 7.46746000 21.04466000
Si 15.61378000 7.46746000 18.32922000
Si 12.89834000 10.18290000 18.32922000
Si 11.54062000 8.82518000 19.68694000
Si 14.25606000 6.10974000 19.68694000
Si 14.25606000 8.82518000 16.97150000
Si 15.61378000 10.18290000 21.04466000
Si 11.54062000 11.54062000 0.67886000
Si 12.89834000 12.89834000 4.75202000
Si 15.61378000 12.89834000 2.03658000
Si 12.89834000 15.61378000 2.03658000
Si 11.54062000 14.25606000 3.39430000
Si 14.25606000 11.54062000 3.39430000
Si 14.25606000 14.25606000 0.67886000
Si 15.61378000 15.61378000 4.75202000
Si 11.54062000 11.54062000 6.10974000
Si 12.89834000 12.89834000 10.18290000
Si 15.61378000 12.89834000 7.46746000
Si 12.89834000 15.61378000 7.46746000
Si 11.54062000 14.25606000 8.82518000
Si 14.25606000 11.54062000 8.82518000
Si 14.25606000 14.25606000 6.10974000
Si 15.61378000 15.61378000 10.18290000
Si 11.54062000 11.54062000 11.54062000
Si 12.89834000 12.89834000 15.61378000
Si 15.61378000 12.89834000 12.89834000
Si 12.89834000 15.61378000 12.89834000
Si 11.54062000 14.25606000 14.25606000
Si 14.25606000 11.54062000 14.25606000
Si 14.25606000 14.25606000 11.54062000
Si 15.61378000 15.61378000 15.61378000
Si 11.54062000 11.54062000 16.97150000
Si 12.89834000 12.89834000 21.04466000
Si 15.61378000 12.89834000 18.32922000
Si 12.89834000 15.61378000 18.32922000
Si 11.54062000 14.25606000 19.68694000
Si 14.25606000 11.54062000 19.68694000
Si 14.25606000 14.25606000 16.97150000
Si 15.61378000 15.61378000 21.04466000
Si 11.54062000 16.97150000 0.67886000
Si 12.89834000 18.32922000 4.75202000
Si 15.61378000 18.32922000 2.03658000
Si 12.89834000 21.04466000 2.03658000
Si 11.54062000 19.68694000 3.39430000
Si 14.25606000 16.97150000 3.39430000
Si 14.25606000 19.68694000 0.67886000
Si 15.61378000 21.04466000 4.75202000
Si 11.54062000 16.97150000 6.10974000
Si 12.89834000 18.32922000 10.18290000
Si 15.61378000 18.32922000 7.46746000
Si 12.89834000 21.04466000 7.46746000
Si 11.54062000 19.68694000 8.82518000
Si 14.25606000 16.97150000 8.82518000
Si 14.25606000 19.68694000 6.10974000
Si 15.61378000 21.04466000 10.18290000
Si 11.54062000 16.97150000 11.54062000
Si 12.89834000 18.32922000 15.61378000
Si 15.61378000 18.32922000 12.89834000
Si 12.89834000 21.04466000 12.89834000
Si 11.54062000 19.68694000 14.25606000
Si 14.25606000 16.97150000 14.25606000
Si 14.25606000 19.68694000 11.54062000
Si 15.61378000 21.04466000 15.61378000
Si 11.54062000 16.97150000 16.97150000
Si 12.89834000 18.32922000 21.04466000
Si 15.61378000 18.32922000 18.32922000
Si 12.89834000 21.04466000 18.32922000
Si 11.54062000 19.68694000 19.68694000
Si 14.25606000 16.97150000 19.68694000
Si 14.25606000 19.68694000 16.97150000
Si 15.61378000 21.04466000 21.04466000
Si 16.97150000 0.67886000 0.67886000
Si 18.32922000 2.03658000 4.75202000
Si 21.04466000 2.03658000 2.03658000
Si 18.32922000 4.75202000 2.03658000
Si 16.97150000 3.39430000 3.39430000
Si 19.68694000 0.67886000 3.39430000
Si 19.68694000 3.39430000 0.67886000
Si 21.04466000 4.75202000 4.75202000
Si 16.97150000 0.67886000 6.10974000
Si 18.32922000 2.03658000 10.18290000
Si 21.04466000 2.03658000 7.46746000
Si 18.32922000 4.75202000 7.46746000
Si 16.97150000 3.39430000 8.82518000
Si 19.68694000 0.67886000 8.82518000
Si 19.68694000 3.39430000 6.10974000
Si 21.04466000 4.75202000 10.18290000
Si 16.97150000 0.67886000 11.54062000
Si 18.32922000 2.03658000 15.61378000
Si 21.04466000 2.03658000 12.89834000
Si 18.32922000 4.75202000 12.89834000
Si 16.97150000 3.39430000 14.25606000
Si 19.68694000 0.67886000 14.25606000
Si 19.68694000 3.39430000 11.54062000
Si 21.04466000 4.75202000 15.61378000
Si 16.97150000 0.67886000 16.97150000
Si 18.32922000 2.03658000 21.04466000
Si 21.04466000 2.03658000 18.32922000
Si 18.32922000 4.75202000 18.32922000
Si 16.97150000 3.39430000 19.68694000
Si 19.68694000 0.67886000 19.68694000
Si 19.68694000 3.39430000 16.97150000
Si 21.04466000 4.75202000 21.04466000
Si 16.97150000 6.10974000 0.67886000
Si 18.32922000 7.46746000 4.75202000
Si 21.04466000 7.46746000 2.03658000
Si 18.32922000 10.18290000 2.03658000
Si 16.97150000 8.82518000 3.39430000
Si 19.68694000 6.10974000 3.39430000
Si 19.68694000 8.82518000 0.67886000
Si 21.04466000 10.18290000 4.75202000
Si 16.97150000 6.10974000 6.10974000
Si 18.32922000 7.46746000 10.18290000
Si 21.04466000 7.46746000 7.46746000
Si 18.32922000 10.18290000 7.46746000
Si 16.97150000 8.82518000 8.82518000
Si 19.68694000 6.10974000 8.82518000
Si 19.68694000 8.82518000 6.10974000
Si 21.04466000 10.18290000 10.18290000
Si 16.97150000 6.10974000 11.54062000
Si 18.32922000 7.46746000 15.61378000
Si 21.04466000 7.46746000 12.89834000
Si 18.32922000 10.18290000 12.89834000
Si 16.97150000 8.82518000 14.25606000
Si 19.68694000 6.10974000 14.25606000
Si 19.68694000 8.82518000 11.54062000
Si 21.04466000 10.18290000 15.61378000
Si 16.97150000 6.10974000 16.97150000
Si 18.32922000 7.46746000 21.04466000
Si 21.04466000 7.46746000 18.32922000
Si 18.32922000 10.18290000 18.32922000
Si 16.97150000 8.82518000 19.68694000
Si 19.68694000 6.10974000 19.68694000
Si 19.68694000 8.82518000 16.97150000
Si 21.04466000 10.18290000 21.04466000
Si 16.97150000 11.54062000 0.67886000
Si 18.32922000 12.89834000 4.75202000
Si 21.04466000 12.89834000 2.03658000
Si 18.32922000 15.61378000 2.03658000
Si 16.97150000 14.25606000 3.39430000
Si 19.68694000 11.54062000 3.39430000
Si 19.68694000 14.25606000 0.67886000
Si 21.04466000 15.61378000 4.75202000
Si 16.97150000 11.54062000 6.10974000
Si 18.32922000 12.89834000 10.18290000
Si 21.04466000 12.89834000 7.46746000
Si 18.32922000 15.61378000 7.46746000
Si 16.97150000 14.25606000 8.82518000
Si 19.68694000 11.54062000 8.82518000
Si 19.68694000 14.25606000 6.10974000
Si 21.04466000 15.61378000 10.18290000
Si 16.97150000 11.54062000 11.54062000
Si 18.32922000 12.89834000 15.61378000
Si 21.04466000 12.89834000 12.89834000
Si 18.32922000 15.61378000 12.89834000
Si 16.97150000 14.25606000 14.25606000
Si 19.68694000 11.54062000 14.25606000
Si 19.68694000 14.25606000 11.54062000
Si 21.04466000 15.61378000 15.61378000
Si 16.97150000 11.54062000 16.97150000
Si 18.32922000 12.89834000 21.04466000
Si 21.04466000 12.89834000 18.32922000
Si 18.32922000 15.61378000 18.32922000
Si 16.97150000 14.25606000 19.68694000
Si 19.68694000 11.54062000 19.68694000
Si 19.68694000 14.25606000 16.97150000
Si 21.04466000 15.61378000 21.04466000
Si 16.97150000 16.97150000 0.67886000
Si 18.32922000 18.32922000 4.75202000
Si 21.04466000 18.32922000 2.03658000
Si 18.32922000 21.04466000 2.03658000
Si 16.97150000 19.68694000 3.39430000
Si 19.68694000 16.97150000 3.39430000
Si 19.68694000 19.68694000 0.67886000
Si 21.04466000 21.04466000 4.75202000
Si 16.97150000 16.97150000 6.10974000
Si 18.32922000 18.32922000 10.18290000
Si 21.04466000 18.32922000 7.46746000
Si 18.32922000 21.04466000 7.46746000
Si 16.97150000 19.68694000 8.82518000
Si 19.68694000 16.97150000 8.82518000
Si 19.68694000 19.68694000 6.10974000
Si 21.04466000 21.04466000 10.18290000
Si 16.97150000 16.97150000 11.54062000
Si 18.32922000 18.32922000 15.61378000
Si 21.04466000 18.32922000 12.89834000
Si 18.32922000 21.04466000 12.89834000
Si 16.97150000 19.68694000 14.25606000
Si 19.68694000 16.97150000 14.25606000
Si 19.68694000 19.68694000 11.54062000
Si 21.04466000 21.04466000 15.61378000
Si 16.97150000 16.97150000 16.97150000
Si 18.32922000 18.32922000 21.04466000
Si 21.04466000 18.32922000 18.32922000
Si 18.32922000 21.04466000 18.32922000
Si 16.97150000 19.68694000 19.68694000
Si 19.68694000 16.97150000 19.68694000
Si 19.68694000 19.68694000 16.97150000
Si 21.04466000 21.04466000 21.04466000
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND P
ELEMENT P
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
MAGNETIZATION 1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME si-s-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 350
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 20 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_KINETIC #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO -1
NLUMO -1
&END MO_CUBES
&MOMENTS
&END MOMENTS
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or BFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 1E-3 #Maximum geometry change
RMS_DR 0.5E-3 #RMS geometry change
MAX_FORCE 1.5E-4 #Maximum force
RMS_FORCE 1E-4 #RMS force
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
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