DBCSR| Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 CP2K| version string: CP2K version 6.1 CP2K| source code revision number: svn:18464 CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack CP2K| xsmm has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Wed Feb 19 14:40:16 CST 2020 CP2K| Program compiled on login05 CP2K| Program compiled for Linux-x86-64-intel CP2K| Data directory path /public/sourcecode/cp2k-6.1.0/intel/cp2k-6.1.0/dat CP2K| Input file name Cu2O-1.restart GLOBAL| Force Environment number 1 GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name Cu2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type CELL_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| Total number of message passing processes 96 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Hygon C86 7185 32-core Processor MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 261684448 261684448 261684452 261684449 MEMORY| MemFree 237915228 226655880 237917212 232789994 MEMORY| Buffers 452092 171012 452092 309531 MEMORY| Cached 4186284 4186284 14379360 8686689 MEMORY| Slab 1107908 1107908 2485276 1675387 MEMORY| SReclaimable 402356 402356 765020 582024 MEMORY| MemLikelyFree 242955960 242071540 242957944 242368238 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 4836.229 CELL_TOP| Vector a [angstrom 16.910 0.000 0.000 |a| = 16.910 CELL_TOP| Vector b [angstrom 0.001 16.914 0.000 |b| = 16.914 CELL_TOP| Vector c [angstrom 0.002 -0.000 16.909 |c| = 16.909 CELL_TOP| Angle (b,c), alpha [degree]: 90.002 CELL_TOP| Angle (a,c), beta [degree]: 89.992 CELL_TOP| Angle (a,b), gamma [degree]: 89.998 CELL_TOP| Numerically orthorhombic: NO GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 4836.229 CELL| Vector a [angstrom]: 16.910 0.000 0.000 |a| = 16.910 CELL| Vector b [angstrom]: 0.001 16.914 0.000 |b| = 16.914 CELL| Vector c [angstrom]: 0.002 -0.000 16.909 |c| = 16.909 CELL| Angle (b,c), alpha [degree]: 90.002 CELL| Angle (a,c), beta [degree]: 89.992 CELL| Angle (a,b), gamma [degree]: 89.998 CELL| Numerically orthorhombic: NO CELL_REF| Volume [angstrom^3]: 4836.229 CELL_REF| Vector a [angstrom 16.910 0.000 0.000 |a| = 16.910 CELL_REF| Vector b [angstrom 0.001 16.914 0.000 |b| = 16.914 CELL_REF| Vector c [angstrom 0.002 -0.000 16.909 |c| = 16.909 CELL_REF| Angle (b,c), alpha [degree]: 90.002 CELL_REF| Angle (a,c), beta [degree]: 89.992 CELL_REF| Angle (a,b), gamma [degree]: 89.998 CELL_REF| Numerically orthorhombic: NO ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 1 DFT| Number of spin states 2 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW DFT+U| Method MULLIKEN DFT+U| Check atomic kind information for details FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} vdW POTENTIAL| Pair Potential vdW POTENTIAL| DFT-D3 (Version 3.1) vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) vdW POTENTIAL| Zero Damping vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 vdW POTENTIAL| s6 Scaling Factor: 1.0000 vdW POTENTIAL| sr6 Scaling Factor: 1.2170 vdW POTENTIAL| s8 Scaling Factor: 0.7220 vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 200.0 QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 QS| 2) grid level 66.7 QS| 3) grid level 22.2 QS| 4) grid level 7.4 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-04 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-10 QS| eps_rho_gspace: 1.0E-08 QS| eps_rho_rspace: 1.0E-08 QS| eps_gvg_rspace: 1.0E-04 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-06 ATOMIC KIND INFORMATION 1. Atomic kind: Cu Number of atoms: 256 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 7 Number of primitive Cartesian functions: 6 Number of Cartesian basis functions: 30 Number of spherical basis functions: 25 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 5.804051 0.045596 2.947778 -0.139279 1.271621 0.214572 0.517174 0.085605 0.198007 -0.138200 0.061684 -0.053295 1 2 3s 5.804051 0.130403 2.947778 -0.161341 1.271621 -0.101039 0.517174 -0.345250 0.198007 0.499925 0.061684 -0.162382 1 3 3px 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3py 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3pz 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 4 4px 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4py 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4pz 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 5 4dx2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dxy 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dxz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dy2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dyz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dz2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 6 5dx2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dxy 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dxz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dy2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dyz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dz2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 7 5fx3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fx2y 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fx2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxy2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxyz 5.804051 -4.583137 2.947778 3.330483 1.271621 -2.611108 0.517174 -0.604431 0.198007 -0.070608 0.061684 0.006861 1 7 5fxz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fy3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fy2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fyz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fz3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 GTH Potential information for GTH-PBE-q11 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 1.779993 Electronic configuration (s p d ...): 1 0 10 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.530000 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.431355 9.693805 -6.470165 1.935952 -6.470165 11.501774 -4.998607 1.935952 -4.998607 3.967521 1 0.561392 2.545473 -0.784636 -0.784636 0.928394 2 0.264555 -12.828614 A DFT+U correction is applied to atoms of this atomic kind: Angular quantum momentum number L: 2 U(eff) = (U - J) value in [eV]: 6.800 An initial orbital occupation is requested: Number of alpha electrons: 4.78 Number of beta electrons: 4.78 Preferred (initial) orbital occupation order (orbital M values): 2 -2 1 -1 0 Threshold value for the SCF convergence criterion: 1.000E-05 Number of initial SCF iterations: 200 A smearing of the orbital occupations will be performed 2. Atomic kind: O Number of atoms: 128 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 10.389228 0.396646 3.849621 0.208811 1.388401 -0.301641 0.496955 -0.274061 0.162492 -0.033677 1 2 3s 10.389228 0.303673 3.849621 0.240943 1.388401 -0.313066 0.496955 -0.043055 0.162492 0.213991 1 3 3px 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 3 3py 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 3 3pz 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 4 4px 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 4 4py 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 4 4pz 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 5 4dx2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 1 5 4dxy 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dxz 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dy2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 1 5 4dyz 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dz2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 GTH Potential information for GTH-PBE-q6 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 8.360253 Electronic configuration (s p d ...): 2 4 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.244554 -16.667215 2.487311 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.220956 18.337458 1 0.211332 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 384 - Shell sets: 384 - Shells: 2432 - Primitive Cartesian functions: 2176 - Cartesian basis functions: 9472 - Spherical basis functions: 8064 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Cu 29 1.057333 1.057563 1.056067 11.00 63.5460 2 1 Cu 29 3.172502 3.168655 1.055831 11.00 63.5460 3 1 Cu 29 3.172251 1.057072 3.172568 11.00 63.5460 4 1 Cu 29 1.055569 3.169009 3.170738 11.00 63.5460 5 2 O 8 0.001871 0.000036 0.000260 6.00 15.9994 6 2 O 8 2.115700 2.113903 2.113868 6.00 15.9994 7 1 Cu 29 5.284409 1.059013 1.059062 11.00 63.5460 8 1 Cu 29 7.400844 3.173101 1.058341 11.00 63.5460 9 1 Cu 29 7.401347 1.057434 3.172620 11.00 63.5460 10 1 Cu 29 5.288595 3.171089 3.172417 11.00 63.5460 11 2 O 8 4.227640 -0.001920 -0.001375 6.00 15.9994 12 2 O 8 6.338909 2.113883 2.111636 6.00 15.9994 13 1 Cu 29 9.512504 1.058579 1.055640 11.00 63.5460 14 1 Cu 29 11.626485 3.172019 1.056237 11.00 63.5460 15 1 Cu 29 11.627000 1.057753 3.171818 11.00 63.5460 16 1 Cu 29 9.508723 3.169701 3.169924 11.00 63.5460 17 2 O 8 8.454846 0.000027 0.000802 6.00 15.9994 18 2 O 8 10.570546 2.113561 2.114319 6.00 15.9994 19 1 Cu 29 13.738567 1.057444 1.058922 11.00 63.5460 20 1 Cu 29 15.852628 3.171062 1.058018 11.00 63.5460 21 1 Cu 29 15.852769 1.058733 3.174531 11.00 63.5460 22 1 Cu 29 13.737899 3.170576 3.173480 11.00 63.5460 23 2 O 8 12.683593 -0.000140 0.000449 6.00 15.9994 24 2 O 8 14.798129 2.111962 2.110701 6.00 15.9994 25 1 Cu 29 1.056559 5.286888 1.059445 11.00 63.5460 26 1 Cu 29 3.172259 7.401758 1.059806 11.00 63.5460 27 1 Cu 29 3.171881 5.287046 3.171331 11.00 63.5460 28 1 Cu 29 1.056932 7.400656 3.168114 11.00 63.5460 29 2 O 8 0.001578 4.228712 0.000631 6.00 15.9994 30 2 O 8 2.114514 6.341629 2.113685 6.00 15.9994 31 1 Cu 29 5.284576 5.287416 1.056331 11.00 63.5460 32 1 Cu 29 7.401521 7.398323 1.057640 11.00 63.5460 33 1 Cu 29 7.399722 5.284535 3.170533 11.00 63.5460 34 1 Cu 29 5.285190 7.398869 3.168522 11.00 63.5460 35 2 O 8 4.227104 4.227802 0.001577 6.00 15.9994 36 2 O 8 6.340149 6.343115 2.113694 6.00 15.9994 37 1 Cu 29 9.510564 5.285158 1.057874 11.00 63.5460 38 1 Cu 29 11.626806 7.401057 1.058921 11.00 63.5460 39 1 Cu 29 11.624606 5.282920 3.171487 11.00 63.5460 40 1 Cu 29 9.512539 7.399932 3.172123 11.00 63.5460 41 2 O 8 8.453188 4.227533 0.000769 6.00 15.9994 42 2 O 8 10.568848 6.341711 2.112815 6.00 15.9994 43 1 Cu 29 13.739739 5.284339 1.055294 11.00 63.5460 44 1 Cu 29 15.854032 7.400015 1.056823 11.00 63.5460 45 1 Cu 29 15.854342 5.284349 3.172087 11.00 63.5460 46 1 Cu 29 13.739389 7.399983 3.169484 11.00 63.5460 47 2 O 8 12.681724 4.230105 0.002548 6.00 15.9994 48 2 O 8 14.797506 6.343905 2.114067 6.00 15.9994 49 1 Cu 29 1.056597 9.515179 1.056516 11.00 63.5460 50 1 Cu 29 3.172004 11.628954 1.057451 11.00 63.5460 51 1 Cu 29 3.172954 9.512299 3.171457 11.00 63.5460 52 1 Cu 29 1.058688 11.630431 3.172035 11.00 63.5460 53 2 O 8 0.001237 8.456014 0.000514 6.00 15.9994 54 2 O 8 2.113511 10.570670 2.112320 6.00 15.9994 55 1 Cu 29 5.284256 9.509745 1.057685 11.00 63.5460 56 1 Cu 29 7.400739 11.627471 1.054946 11.00 63.5460 57 1 Cu 29 7.398778 9.511286 3.169867 11.00 63.5460 58 1 Cu 29 5.284848 11.628016 3.171244 11.00 63.5460 59 2 O 8 4.228635 8.458985 -0.000260 6.00 15.9994 60 2 O 8 6.341276 10.572517 2.113711 6.00 15.9994 61 1 Cu 29 9.510824 9.512131 1.055984 11.00 63.5460 62 1 Cu 29 11.626036 11.628315 1.057611 11.00 63.5460 63 1 Cu 29 11.625068 9.512649 3.169801 11.00 63.5460 64 1 Cu 29 9.514742 11.626573 3.170682 11.00 63.5460 65 2 O 8 8.454028 8.458260 0.001313 6.00 15.9994 66 2 O 8 10.570096 10.573483 2.113676 6.00 15.9994 67 1 Cu 29 13.739297 9.510458 1.055585 11.00 63.5460 68 1 Cu 29 15.849483 11.628768 1.056947 11.00 63.5460 69 1 Cu 29 15.852128 9.512650 3.168019 11.00 63.5460 70 1 Cu 29 13.738317 11.630887 3.168498 11.00 63.5460 71 2 O 8 12.683646 8.459259 0.003851 6.00 15.9994 72 2 O 8 14.800082 10.572429 2.116010 6.00 15.9994 73 1 Cu 29 1.057604 13.741477 1.058228 11.00 63.5460 74 1 Cu 29 3.170555 15.857349 1.057091 11.00 63.5460 75 1 Cu 29 3.171379 13.742041 3.170729 11.00 63.5460 76 1 Cu 29 1.058066 15.858116 3.172076 11.00 63.5460 77 2 O 8 0.003125 12.685527 0.000401 6.00 15.9994 78 2 O 8 2.114973 14.799718 2.112207 6.00 15.9994 79 1 Cu 29 5.285020 13.742898 1.059000 11.00 63.5460 80 1 Cu 29 7.397345 15.856159 1.056285 11.00 63.5460 81 1 Cu 29 7.399918 13.743962 3.171409 11.00 63.5460 82 1 Cu 29 5.285079 15.857799 3.173589 11.00 63.5460 83 2 O 8 4.228029 12.684964 -0.000195 6.00 15.9994 84 2 O 8 6.342907 14.798542 2.112635 6.00 15.9994 85 1 Cu 29 9.514561 13.744144 1.055200 11.00 63.5460 86 1 Cu 29 11.626145 15.855026 1.056069 11.00 63.5460 87 1 Cu 29 11.627031 13.743184 3.170012 11.00 63.5460 88 1 Cu 29 9.511056 15.856325 3.172853 11.00 63.5460 89 2 O 8 8.454563 12.685640 0.004541 6.00 15.9994 90 2 O 8 10.569376 14.799753 2.113087 6.00 15.9994 91 1 Cu 29 13.740189 13.744118 1.057236 11.00 63.5460 92 1 Cu 29 15.851364 15.852922 1.056883 11.00 63.5460 93 1 Cu 29 15.854566 13.742203 3.170373 11.00 63.5460 94 1 Cu 29 13.739458 15.855982 3.171435 11.00 63.5460 95 2 O 8 12.682742 12.685443 0.000408 6.00 15.9994 96 2 O 8 14.798894 14.800888 2.111969 6.00 15.9994 97 1 Cu 29 1.057418 1.059722 5.283847 11.00 63.5460 98 1 Cu 29 3.167623 3.170027 5.286448 11.00 63.5460 99 1 Cu 29 3.173078 1.057225 7.398308 11.00 63.5460 100 1 Cu 29 1.058713 3.170857 7.398387 11.00 63.5460 101 2 O 8 0.000021 -0.003715 4.225934 6.00 15.9994 102 2 O 8 2.114366 2.114384 6.338915 6.00 15.9994 103 1 Cu 29 5.288056 1.057447 5.283419 11.00 63.5460 104 1 Cu 29 7.397357 3.169158 5.281437 11.00 63.5460 105 1 Cu 29 7.397767 1.055649 7.396152 11.00 63.5460 106 1 Cu 29 5.286017 3.172614 7.398189 11.00 63.5460 107 2 O 8 4.227504 -0.000820 4.224845 6.00 15.9994 108 2 O 8 6.341636 2.113963 6.340357 6.00 15.9994 109 1 Cu 29 9.513901 1.057873 5.285201 11.00 63.5460 110 1 Cu 29 11.627132 3.169717 5.283290 11.00 63.5460 111 1 Cu 29 11.627417 1.055081 7.396912 11.00 63.5460 112 1 Cu 29 9.514337 3.169755 7.398464 11.00 63.5460 113 2 O 8 8.455608 -0.001037 4.224552 6.00 15.9994 114 2 O 8 10.569662 2.114992 6.339887 6.00 15.9994 115 1 Cu 29 13.740521 1.058944 5.283193 11.00 63.5460 116 1 Cu 29 15.851967 3.170142 5.282340 11.00 63.5460 117 1 Cu 29 15.855303 1.056960 7.396363 11.00 63.5460 118 1 Cu 29 13.741198 3.170509 7.398234 11.00 63.5460 119 2 O 8 12.683646 -0.001006 4.226152 6.00 15.9994 120 2 O 8 14.797351 2.112878 6.343214 6.00 15.9994 121 1 Cu 29 1.055651 5.285772 5.284172 11.00 63.5460 122 1 Cu 29 3.170934 7.399304 5.285643 11.00 63.5460 123 1 Cu 29 3.172238 5.285063 7.398642 11.00 63.5460 124 1 Cu 29 1.056930 7.395656 7.397264 11.00 63.5460 125 2 O 8 0.003732 4.230513 4.226384 6.00 15.9994 126 2 O 8 2.115857 6.344005 6.340003 6.00 15.9994 127 1 Cu 29 5.284191 5.284222 5.286425 11.00 63.5460 128 1 Cu 29 7.397555 7.398916 5.284882 11.00 63.5460 129 1 Cu 29 7.399106 5.284961 7.398355 11.00 63.5460 130 1 Cu 29 5.285880 7.398323 7.399059 11.00 63.5460 131 2 O 8 4.229864 4.228970 4.226553 6.00 15.9994 132 2 O 8 6.343164 6.343651 6.338668 6.00 15.9994 133 1 Cu 29 9.513188 5.286710 5.282951 11.00 63.5460 134 1 Cu 29 11.625813 7.398319 5.283949 11.00 63.5460 135 1 Cu 29 11.625837 5.285721 7.399364 11.00 63.5460 136 1 Cu 29 9.514402 7.399235 7.399268 11.00 63.5460 137 2 O 8 8.456596 4.229630 4.228673 6.00 15.9994 138 2 O 8 10.570301 6.343054 6.341212 6.00 15.9994 139 1 Cu 29 13.740506 5.285271 5.283048 11.00 63.5460 140 1 Cu 29 15.852864 7.397588 5.283651 11.00 63.5460 141 1 Cu 29 15.857093 5.285640 7.397491 11.00 63.5460 142 1 Cu 29 13.740580 7.401187 7.396909 11.00 63.5460 143 2 O 8 12.683962 4.230362 4.226496 6.00 15.9994 144 2 O 8 14.798245 6.344456 6.341346 6.00 15.9994 145 1 Cu 29 1.057369 9.516887 5.284403 11.00 63.5460 146 1 Cu 29 3.171065 11.629573 5.286284 11.00 63.5460 147 1 Cu 29 3.172323 9.512843 7.399040 11.00 63.5460 148 1 Cu 29 1.056848 11.628556 7.397918 11.00 63.5460 149 2 O 8 0.001959 8.455731 4.228905 6.00 15.9994 150 2 O 8 2.115704 10.569646 6.338975 6.00 15.9994 151 1 Cu 29 5.284207 9.512961 5.286870 11.00 63.5460 152 1 Cu 29 7.403110 11.628224 5.284792 11.00 63.5460 153 1 Cu 29 7.402352 9.513795 7.397591 11.00 63.5460 154 1 Cu 29 5.286310 11.628810 7.396310 11.00 63.5460 155 2 O 8 4.229002 8.456374 4.224647 6.00 15.9994 156 2 O 8 6.342197 10.570192 6.340043 6.00 15.9994 157 1 Cu 29 9.513812 9.513991 5.284661 11.00 63.5460 158 1 Cu 29 11.627378 11.629598 5.285952 11.00 63.5460 159 1 Cu 29 11.628066 9.514861 7.398198 11.00 63.5460 160 1 Cu 29 9.512765 11.630661 7.398019 11.00 63.5460 161 2 O 8 8.455441 8.457165 4.225478 6.00 15.9994 162 2 O 8 10.569920 10.569649 6.341171 6.00 15.9994 163 1 Cu 29 13.739162 9.514756 5.285203 11.00 63.5460 164 1 Cu 29 15.855183 11.628679 5.284028 11.00 63.5460 165 1 Cu 29 15.854417 9.512512 7.398178 11.00 63.5460 166 1 Cu 29 13.740838 11.630436 7.400267 11.00 63.5460 167 2 O 8 12.685847 8.457557 4.227102 6.00 15.9994 168 2 O 8 14.798311 10.568966 6.339583 6.00 15.9994 169 1 Cu 29 1.059030 13.743963 5.285260 11.00 63.5460 170 1 Cu 29 3.171599 15.856084 5.284897 11.00 63.5460 171 1 Cu 29 3.172226 13.743605 7.398035 11.00 63.5460 172 1 Cu 29 1.059636 15.858301 7.398747 11.00 63.5460 173 2 O 8 0.000221 12.683706 4.225967 6.00 15.9994 174 2 O 8 2.114939 14.799667 6.340237 6.00 15.9994 175 1 Cu 29 5.286076 13.743325 5.287557 11.00 63.5460 176 1 Cu 29 7.397724 15.856816 5.284955 11.00 63.5460 177 1 Cu 29 7.397547 13.742122 7.396984 11.00 63.5460 178 1 Cu 29 5.284251 15.857368 7.400497 11.00 63.5460 179 2 O 8 4.228313 12.684571 4.224262 6.00 15.9994 180 2 O 8 6.343825 14.799623 6.337742 6.00 15.9994 181 1 Cu 29 9.515467 13.743174 5.286394 11.00 63.5460 182 1 Cu 29 11.625462 15.858367 5.285695 11.00 63.5460 183 1 Cu 29 11.625351 13.740319 7.399598 11.00 63.5460 184 1 Cu 29 9.517069 15.853946 7.396893 11.00 63.5460 185 2 O 8 8.453569 12.685068 4.225404 6.00 15.9994 186 2 O 8 10.569698 14.799978 6.338246 6.00 15.9994 187 1 Cu 29 13.741519 13.742445 5.285112 11.00 63.5460 188 1 Cu 29 15.854213 15.857886 5.282912 11.00 63.5460 189 1 Cu 29 15.853778 13.741991 7.397552 11.00 63.5460 190 1 Cu 29 13.740834 15.855119 7.395026 11.00 63.5460 191 2 O 8 12.683834 12.683939 4.226527 6.00 15.9994 192 2 O 8 14.798195 14.799845 6.342215 6.00 15.9994 193 1 Cu 29 1.057758 1.056970 9.511975 11.00 63.5460 194 1 Cu 29 3.171440 3.168049 9.509815 11.00 63.5460 195 1 Cu 29 3.171980 1.056379 11.625139 11.00 63.5460 196 1 Cu 29 1.058134 3.169508 11.625808 11.00 63.5460 197 2 O 8 0.001233 -0.002263 8.455258 6.00 15.9994 198 2 O 8 2.116072 2.115164 10.567338 6.00 15.9994 199 1 Cu 29 5.283304 1.055081 9.509259 11.00 63.5460 200 1 Cu 29 7.400789 3.172593 9.513144 11.00 63.5460 201 1 Cu 29 7.397124 1.056602 11.625779 11.00 63.5460 202 1 Cu 29 5.282922 3.169970 11.626042 11.00 63.5460 203 2 O 8 4.231281 -0.001962 8.454334 6.00 15.9994 204 2 O 8 6.344258 2.113351 10.568800 6.00 15.9994 205 1 Cu 29 9.514905 1.055487 9.508858 11.00 63.5460 206 1 Cu 29 11.628282 3.172439 9.511583 11.00 63.5460 207 1 Cu 29 11.627631 1.055868 11.625511 11.00 63.5460 208 1 Cu 29 9.514456 3.174582 11.625574 11.00 63.5460 209 2 O 8 8.454496 0.002104 8.455471 6.00 15.9994 210 2 O 8 10.568893 2.113207 10.567562 6.00 15.9994 211 1 Cu 29 13.741267 1.055821 9.511270 11.00 63.5460 212 1 Cu 29 15.855535 3.169659 9.510848 11.00 63.5460 213 1 Cu 29 15.854654 1.057283 11.624103 11.00 63.5460 214 1 Cu 29 13.741640 3.168690 11.625285 11.00 63.5460 215 2 O 8 12.683547 0.000594 8.455150 6.00 15.9994 216 2 O 8 14.799311 2.113201 10.566745 6.00 15.9994 217 1 Cu 29 1.056959 5.285380 9.512466 11.00 63.5460 218 1 Cu 29 3.171732 7.397289 9.511752 11.00 63.5460 219 1 Cu 29 3.172592 5.283132 11.624591 11.00 63.5460 220 1 Cu 29 1.057227 7.400415 11.625056 11.00 63.5460 221 2 O 8 0.001887 4.228772 8.454594 6.00 15.9994 222 2 O 8 2.117224 6.343586 10.567613 6.00 15.9994 223 1 Cu 29 5.286272 5.286064 9.509421 11.00 63.5460 224 1 Cu 29 7.401164 7.397564 9.510313 11.00 63.5460 225 1 Cu 29 7.402544 5.282999 11.622314 11.00 63.5460 226 1 Cu 29 5.285779 7.400702 11.623158 11.00 63.5460 227 2 O 8 4.228759 4.229606 8.455894 6.00 15.9994 228 2 O 8 6.341216 6.342979 10.569646 6.00 15.9994 229 1 Cu 29 9.511568 5.287110 9.511019 11.00 63.5460 230 1 Cu 29 11.624497 7.399973 9.511575 11.00 63.5460 231 1 Cu 29 11.627266 5.286967 11.627324 11.00 63.5460 232 1 Cu 29 9.513942 7.399491 11.622464 11.00 63.5460 233 2 O 8 8.455612 4.227879 8.454232 6.00 15.9994 234 2 O 8 10.572049 6.342792 10.566849 6.00 15.9994 235 1 Cu 29 13.741935 5.285402 9.512806 11.00 63.5460 236 1 Cu 29 15.853550 7.397688 9.512328 11.00 63.5460 237 1 Cu 29 15.853338 5.286071 11.627060 11.00 63.5460 238 1 Cu 29 13.744414 7.398180 11.625886 11.00 63.5460 239 2 O 8 12.683332 4.228903 8.452412 6.00 15.9994 240 2 O 8 14.797896 6.344525 10.566393 6.00 15.9994 241 1 Cu 29 1.059555 9.512586 9.511517 11.00 63.5460 242 1 Cu 29 3.170415 11.629722 9.513979 11.00 63.5460 243 1 Cu 29 3.174555 9.514066 11.623546 11.00 63.5460 244 1 Cu 29 1.057490 11.630229 11.625789 11.00 63.5460 245 2 O 8 0.002388 8.457865 8.453110 6.00 15.9994 246 2 O 8 2.116403 10.569732 10.567188 6.00 15.9994 247 1 Cu 29 5.287474 9.513107 9.509719 11.00 63.5460 248 1 Cu 29 7.398373 11.626621 9.509583 11.00 63.5460 249 1 Cu 29 7.402458 9.515223 11.625662 11.00 63.5460 250 1 Cu 29 5.285308 11.626466 11.625669 11.00 63.5460 251 2 O 8 4.228490 8.457548 8.453895 6.00 15.9994 252 2 O 8 6.342583 10.570966 10.567573 6.00 15.9994 253 1 Cu 29 9.514709 9.514351 9.510775 11.00 63.5460 254 1 Cu 29 11.627776 11.629831 9.510208 11.00 63.5460 255 1 Cu 29 11.628520 9.511488 11.626915 11.00 63.5460 256 1 Cu 29 9.515027 11.626477 11.623672 11.00 63.5460 257 2 O 8 8.454688 8.457041 8.453601 6.00 15.9994 258 2 O 8 10.570225 10.570889 10.567882 6.00 15.9994 259 1 Cu 29 13.739924 9.516678 9.510620 11.00 63.5460 260 1 Cu 29 15.854141 11.627601 9.510128 11.00 63.5460 261 1 Cu 29 15.852089 9.513421 11.628020 11.00 63.5460 262 1 Cu 29 13.739932 11.627394 11.624716 11.00 63.5460 263 2 O 8 12.685351 8.456885 8.454543 6.00 15.9994 264 2 O 8 14.799448 10.570412 10.567650 6.00 15.9994 265 1 Cu 29 1.059493 13.743375 9.512553 11.00 63.5460 266 1 Cu 29 3.170736 15.859783 9.510412 11.00 63.5460 267 1 Cu 29 3.171412 13.743738 11.623795 11.00 63.5460 268 1 Cu 29 1.058694 15.859938 11.622874 11.00 63.5460 269 2 O 8 0.002417 12.685944 8.454838 6.00 15.9994 270 2 O 8 2.116185 14.796631 10.568587 6.00 15.9994 271 1 Cu 29 5.284984 13.742461 9.510138 11.00 63.5460 272 1 Cu 29 7.401685 15.856162 9.511326 11.00 63.5460 273 1 Cu 29 7.401075 13.742258 11.626543 11.00 63.5460 274 1 Cu 29 5.287601 15.856771 11.623663 11.00 63.5460 275 2 O 8 4.228423 12.683955 8.454202 6.00 15.9994 276 2 O 8 6.343055 14.800891 10.570168 6.00 15.9994 277 1 Cu 29 9.517259 13.741924 9.509083 11.00 63.5460 278 1 Cu 29 11.628066 15.853539 9.509741 11.00 63.5460 279 1 Cu 29 11.630011 13.740019 11.622584 11.00 63.5460 280 1 Cu 29 9.513714 15.854446 11.621426 11.00 63.5460 281 2 O 8 8.457261 12.683365 8.455715 6.00 15.9994 282 2 O 8 10.570453 14.801361 10.571050 6.00 15.9994 283 1 Cu 29 13.742155 13.740706 9.513376 11.00 63.5460 284 1 Cu 29 15.856922 15.855841 9.509651 11.00 63.5460 285 1 Cu 29 15.856822 13.739072 11.621782 11.00 63.5460 286 1 Cu 29 13.739605 15.856253 11.623278 11.00 63.5460 287 2 O 8 12.684555 12.684850 8.452277 6.00 15.9994 288 2 O 8 14.797745 14.800952 10.568981 6.00 15.9994 289 1 Cu 29 1.055831 1.057575 13.736551 11.00 63.5460 290 1 Cu 29 3.174052 3.170435 13.737130 11.00 63.5460 291 1 Cu 29 3.171933 1.058161 15.852893 11.00 63.5460 292 1 Cu 29 1.058253 3.169298 15.851192 11.00 63.5460 293 2 O 8 0.003820 -0.003736 12.683167 6.00 15.9994 294 2 O 8 2.117316 2.112849 14.797134 6.00 15.9994 295 1 Cu 29 5.287784 1.056209 13.737302 11.00 63.5460 296 1 Cu 29 7.401534 3.170837 13.736167 11.00 63.5460 297 1 Cu 29 7.402420 1.054898 15.850592 11.00 63.5460 298 1 Cu 29 5.287119 3.170993 15.849851 11.00 63.5460 299 2 O 8 4.229428 -0.001496 12.684107 6.00 15.9994 300 2 O 8 6.341484 2.113319 14.798201 6.00 15.9994 301 1 Cu 29 9.510820 1.057951 13.738583 11.00 63.5460 302 1 Cu 29 11.631000 3.173967 13.738755 11.00 63.5460 303 1 Cu 29 11.628406 1.058469 15.852735 11.00 63.5460 304 1 Cu 29 9.516536 3.172513 15.853432 11.00 63.5460 305 2 O 8 8.456919 0.000703 12.682523 6.00 15.9994 306 2 O 8 10.571549 2.111499 14.795724 6.00 15.9994 307 1 Cu 29 13.741266 1.057672 13.739224 11.00 63.5460 308 1 Cu 29 15.853404 3.172633 13.735788 11.00 63.5460 309 1 Cu 29 15.854661 1.056394 15.850538 11.00 63.5460 310 1 Cu 29 13.741310 3.170803 15.848548 11.00 63.5460 311 2 O 8 12.683461 -0.002608 12.681832 6.00 15.9994 312 2 O 8 14.800480 2.114865 14.799275 6.00 15.9994 313 1 Cu 29 1.056043 5.286030 13.739368 11.00 63.5460 314 1 Cu 29 3.175265 7.400991 13.738549 11.00 63.5460 315 1 Cu 29 3.174554 5.286710 15.850072 11.00 63.5460 316 1 Cu 29 1.061445 7.402182 15.852719 11.00 63.5460 317 2 O 8 0.005296 4.228698 12.680607 6.00 15.9994 318 2 O 8 2.114264 6.340097 14.795244 6.00 15.9994 319 1 Cu 29 5.285192 5.285208 13.741773 11.00 63.5460 320 1 Cu 29 7.401387 7.397500 13.740216 11.00 63.5460 321 1 Cu 29 7.404065 5.287527 15.852422 11.00 63.5460 322 1 Cu 29 5.286897 7.399058 15.851174 11.00 63.5460 323 2 O 8 4.230669 4.229608 12.680812 6.00 15.9994 324 2 O 8 6.342702 6.342897 14.794353 6.00 15.9994 325 1 Cu 29 9.516285 5.284565 13.739049 11.00 63.5460 326 1 Cu 29 11.627389 7.399454 13.737503 11.00 63.5460 327 1 Cu 29 11.627210 5.282411 15.851028 11.00 63.5460 328 1 Cu 29 9.515614 7.399469 15.851165 11.00 63.5460 329 2 O 8 8.453918 4.227445 12.681762 6.00 15.9994 330 2 O 8 10.571830 6.344191 14.796520 6.00 15.9994 331 1 Cu 29 13.740277 5.283639 13.737034 11.00 63.5460 332 1 Cu 29 15.853649 7.401453 13.737074 11.00 63.5460 333 1 Cu 29 15.852881 5.284573 15.849351 11.00 63.5460 334 1 Cu 29 13.741502 7.398614 15.848533 11.00 63.5460 335 2 O 8 12.684614 4.230586 12.683285 6.00 15.9994 336 2 O 8 14.800092 6.343090 14.798386 6.00 15.9994 337 1 Cu 29 1.056414 9.512528 13.737614 11.00 63.5460 338 1 Cu 29 3.171521 11.628611 13.739339 11.00 63.5460 339 1 Cu 29 3.171686 9.510713 15.852411 11.00 63.5460 340 1 Cu 29 1.055826 11.626443 15.851026 11.00 63.5460 341 2 O 8 0.005870 8.457118 12.681494 6.00 15.9994 342 2 O 8 2.117708 10.572860 14.795333 6.00 15.9994 343 1 Cu 29 5.288130 9.512508 13.736377 11.00 63.5460 344 1 Cu 29 7.400012 11.630507 13.739185 11.00 63.5460 345 1 Cu 29 7.402471 9.514341 15.851937 11.00 63.5460 346 1 Cu 29 5.288300 11.628538 15.850451 11.00 63.5460 347 2 O 8 4.228252 8.455926 12.682794 6.00 15.9994 348 2 O 8 6.342032 10.570207 14.796271 6.00 15.9994 349 1 Cu 29 9.513966 9.513028 13.739618 11.00 63.5460 350 1 Cu 29 11.628196 11.626593 13.735971 11.00 63.5460 351 1 Cu 29 11.628898 9.510241 15.847861 11.00 63.5460 352 1 Cu 29 9.513725 11.627695 15.848830 11.00 63.5460 353 2 O 8 8.456302 8.456661 12.681563 6.00 15.9994 354 2 O 8 10.570236 10.572160 14.797456 6.00 15.9994 355 1 Cu 29 13.743261 9.512807 13.739225 11.00 63.5460 356 1 Cu 29 15.855882 11.627289 13.739642 11.00 63.5460 357 1 Cu 29 15.856144 9.516524 15.849625 11.00 63.5460 358 1 Cu 29 13.742674 11.627077 15.851443 11.00 63.5460 359 2 O 8 12.682973 8.457051 12.681037 6.00 15.9994 360 2 O 8 14.800520 10.570252 14.796743 6.00 15.9994 361 1 Cu 29 1.058468 13.739461 13.738100 11.00 63.5460 362 1 Cu 29 3.175209 15.858451 13.736758 11.00 63.5460 363 1 Cu 29 3.170689 13.742205 15.851504 11.00 63.5460 364 1 Cu 29 1.059041 15.857300 15.852241 11.00 63.5460 365 2 O 8 0.003614 12.685470 12.681431 6.00 15.9994 366 2 O 8 2.117114 14.798739 14.795737 6.00 15.9994 367 1 Cu 29 5.287495 13.741773 13.738852 11.00 63.5460 368 1 Cu 29 7.399572 15.856260 13.736109 11.00 63.5460 369 1 Cu 29 7.402891 13.742006 15.849638 11.00 63.5460 370 1 Cu 29 5.288858 15.855272 15.853176 11.00 63.5460 371 2 O 8 4.230429 12.685440 12.681972 6.00 15.9994 372 2 O 8 6.342662 14.799612 14.795948 6.00 15.9994 373 1 Cu 29 9.511574 13.741966 13.739958 11.00 63.5460 374 1 Cu 29 11.629999 15.858058 13.739331 11.00 63.5460 375 1 Cu 29 11.628536 13.743037 15.853624 11.00 63.5460 376 1 Cu 29 9.514172 15.855293 15.851462 11.00 63.5460 377 2 O 8 8.457578 12.685639 12.681617 6.00 15.9994 378 2 O 8 10.572589 14.798659 14.795487 6.00 15.9994 379 1 Cu 29 13.743187 13.741225 13.738268 11.00 63.5460 380 1 Cu 29 15.855106 15.858074 13.740409 11.00 63.5460 381 1 Cu 29 15.853908 13.741594 15.850742 11.00 63.5460 382 1 Cu 29 13.741277 15.853326 15.852140 11.00 63.5460 383 2 O 8 12.686102 12.685817 12.682162 6.00 15.9994 384 2 O 8 14.800479 14.800103 14.796427 6.00 15.9994 SCF PARAMETERS Density guess: RESTART -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 2 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 3 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.378 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 4836.229 CELL| Vector a [angstrom]: 16.910 0.000 0.000 |a| = 16.910 CELL| Vector b [angstrom]: 0.001 16.914 0.000 |b| = 16.914 CELL| Vector c [angstrom]: 0.002 -0.000 16.909 |c| = 16.909 CELL| Angle (b,c), alpha [degree]: 90.002 CELL| Angle (a,c), beta [degree]: 89.992 CELL| Angle (a,b), gamma [degree]: 89.998 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 918144 cutoff [a.u.] 200.00 count for grid 2: 450432 cutoff [a.u.] 66.67 count for grid 3: 253824 cutoff [a.u.] 22.22 count for grid 4: 127104 cutoff [a.u.] 7.41 total gridlevel count : 1749504 PW_GRID| Information for grid number 5 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 6 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 7 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 8 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32636.4942 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 6 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 7 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 8 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.3 0.00010107 -14339.2374008575 -1.43E+04 2 OT LS 0.91E-01 6.0 -14339.2452408520 3 OT CG 0.91E-01 13.6 0.00009681 -14339.2426365559 -5.24E-03 4 OT LS 0.62E-01 5.7 -14339.2491874145 5 OT CG 0.62E-01 13.2 0.00009472 -14339.2471958580 -4.56E-03 6 OT LS 0.45E-01 5.6 -14339.2522891621 7 OT CG 0.45E-01 13.1 0.00009345 -14339.2509553021 -3.76E-03 8 OT LS 0.35E-01 5.6 -14339.2549667204 9 OT CG 0.35E-01 13.0 0.00009257 -14339.2540554494 -3.10E-03 10 OT LS 0.28E-01 5.6 -14339.2572901824 11 OT CG 0.28E-01 13.2 0.00009193 -14339.2566453902 -2.59E-03 12 OT LS 0.23E-01 5.6 -14339.2593142627 13 OT CG 0.23E-01 13.3 0.00009143 -14339.2588426882 -2.20E-03 14 OT LS 0.19E-01 5.6 -14339.2610897302 15 OT CG 0.19E-01 13.0 0.00009104 -14339.2607348818 -1.89E-03 16 OT LS 0.17E-01 5.6 -14339.2626602605 17 OT CG 0.17E-01 13.1 0.00009071 -14339.2623867531 -1.65E-03 18 OT LS 0.14E-01 5.6 -14339.2640618095 19 OT CG 0.14E-01 13.0 0.00009043 -14339.2638466886 -1.46E-03 20 OT LS 0.13E-01 5.6 -14339.2653234558 21 OT CG 0.13E-01 13.2 0.00009019 -14339.2651513424 -1.30E-03 22 OT LS 0.11E-01 5.6 -14339.2664686184 23 OT CG 0.11E-01 13.2 0.00008998 -14339.2663289087 -1.18E-03 24 OT LS 0.10E-01 5.6 -14339.2675162081 25 OT CG 0.10E-01 13.0 0.00008980 -14339.2674014038 -1.07E-03 26 OT LS 0.94E-02 5.6 -14339.2684815893 27 OT CG 0.94E-02 13.0 0.00008963 -14339.2683862692 -9.85E-04 28 OT LS 0.86E-02 5.6 -14339.2693773426 29 OT CG 0.86E-02 13.0 0.00008948 -14339.2692975101 -9.11E-04 30 OT LS 0.80E-02 5.6 -14339.2702138597 31 OT CG 0.80E-02 13.2 0.00008935 -14339.2701465177 -8.49E-04 32 OT LS 0.74E-02 5.7 -14339.2709998023 33 OT CG 0.74E-02 13.1 0.00008922 -14339.2709426690 -7.96E-04 34 OT LS 0.70E-02 5.6 -14339.2717424581 35 OT CG 0.70E-02 13.1 0.00008911 -14339.2716937735 -7.51E-04 36 OT LS 0.66E-02 5.6 -14339.2724480169 37 OT CG 0.66E-02 13.0 0.00008900 -14339.2724064078 -7.13E-04 38 OT LS 0.63E-02 5.6 -14339.2731217867 39 OT CG 0.63E-02 13.0 0.00008889 -14339.2730861714 -6.80E-04 40 OT LS 0.60E-02 5.6 -14339.2737683648 41 OT CG 0.60E-02 14.3 0.00008880 -14339.2737378840 -6.52E-04 42 OT LS 0.57E-02 5.7 -14339.2743917730 43 OT CG 0.57E-02 13.2 0.00008871 -14339.2743657402 -6.28E-04 44 OT LS 0.55E-02 5.6 -14339.2749955669 45 OT CG 0.55E-02 13.0 0.00008862 -14339.2749734313 -6.08E-04 46 OT LS 0.54E-02 5.6 -14339.2755829250 47 OT CG 0.54E-02 13.0 0.00008853 -14339.2755642436 -5.91E-04 48 OT LS 0.52E-02 5.6 -14339.2761567214 49 OT CG 0.52E-02 13.0 0.00008845 -14339.2761411385 -5.77E-04 50 OT LS 0.51E-02 5.6 -14339.2767195866 51 OT CG 0.51E-02 13.2 0.00008837 -14339.2767068183 -5.66E-04 52 OT LS 0.50E-02 5.6 -14339.2772739597 53 OT CG 0.50E-02 13.0 0.00008830 -14339.2772637818 -5.57E-04 54 OT LS 0.50E-02 5.6 -14339.2778221326 55 OT CG 0.50E-02 13.0 0.00008822 -14339.2778143716 -5.51E-04 56 OT LS 0.49E-02 5.6 -14339.2783662895 57 OT CG 0.49E-02 13.0 0.00008815 -14339.2783608160 -5.46E-04 58 OT LS 0.49E-02 5.6 -14339.2789085422 59 OT CG 0.49E-02 13.1 0.00008807 -14339.2789052662 -5.44E-04 60 OT LS 0.49E-02 5.6 -14339.2794509634 61 OT CG 0.49E-02 13.6 0.00008800 -14339.2794498307 -5.45E-04 62 OT LS 0.49E-02 5.8 -14339.2799956179 63 OT CG 0.49E-02 13.1 0.00008793 -14339.2799966080 -5.47E-04 64 OT LS 0.49E-02 5.6 -14339.2805445937 65 OT CG 0.49E-02 13.0 0.00008786 -14339.2805477190 -5.51E-04 66 OT LS 0.50E-02 5.6 -14339.2811000333 67 OT CG 0.50E-02 13.0 0.00008778 -14339.2811053393 -5.58E-04 68 OT LS 0.50E-02 5.7 -14339.2816641669 69 OT CG 0.50E-02 13.0 0.00008771 -14339.2816717335 -5.66E-04 70 OT LS 0.51E-02 5.6 -14339.2822393481 71 OT CG 0.51E-02 13.3 0.00008764 -14339.2822492915 -5.78E-04 72 OT LS 0.52E-02 5.6 -14339.2828280926 73 OT CG 0.52E-02 13.0 0.00008756 -14339.2828405696 -5.91E-04 74 OT LS 0.54E-02 5.6 -14339.2834331234 75 OT CG 0.54E-02 13.1 0.00008749 -14339.2834483358 -6.08E-04 76 OT LS 0.55E-02 5.6 -14339.2840574212 77 OT CG 0.55E-02 13.0 0.00008741 -14339.2840756234 -6.27E-04 78 OT LS 0.57E-02 5.6 -14339.2847042855 79 OT CG 0.57E-02 13.1 0.00008733 -14339.2847257926 -6.50E-04 80 OT LS 0.59E-02 5.6 -14339.2853774052 81 OT CG 0.59E-02 13.2 0.00008725 -14339.2854026053 -6.77E-04 82 OT LS 0.62E-02 5.7 -14339.2860809456 83 OT CG 0.62E-02 13.1 0.00008716 -14339.2861103148 -7.08E-04 84 OT LS 0.65E-02 5.6 -14339.2868196539 85 OT CG 0.65E-02 13.0 0.00008707 -14339.2868537754 -7.43E-04 86 OT LS 0.68E-02 5.6 -14339.2875989888 87 OT CG 0.68E-02 13.0 0.00008698 -14339.2876385789 -7.85E-04 88 OT LS 0.72E-02 5.6 -14339.2884252835 89 OT CG 0.72E-02 13.1 0.00008688 -14339.2884712247 -8.33E-04 90 OT LS 0.77E-02 5.6 -14339.2893059502 91 OT CG 0.77E-02 13.1 0.00008678 -14339.2893593349 -8.88E-04 92 OT LS 0.82E-02 5.6 -14339.2902497405 93 OT CG 0.82E-02 13.0 0.00008667 -14339.2903119301 -9.53E-04 94 OT LS 0.88E-02 5.6 -14339.2912670819 95 OT CG 0.88E-02 13.0 0.00008656 -14339.2913397847 -1.03E-03 96 OT LS 0.96E-02 5.6 -14339.2923705138 97 OT CG 0.96E-02 13.0 0.00008643 -14339.2924558924 -1.12E-03 98 OT LS 0.10E-01 5.6 -14339.2935752638 99 OT CG 0.10E-01 13.1 0.00008630 -14339.2936760816 -1.22E-03 100 OT LS 0.11E-01 5.6 -14339.2949000143 101 OT CG 0.11E-01 13.1 0.00008616 -14339.2950198409 -1.34E-03 102 OT LS 0.13E-01 5.6 -14339.2963679394 103 OT CG 0.13E-01 13.0 0.00008600 -14339.2965114408 -1.49E-03 104 OT LS 0.14E-01 5.6 -14339.2980081253 105 OT CG 0.14E-01 13.0 0.00008582 -14339.2981814815 -1.67E-03 106 OT LS 0.16E-01 5.7 -14339.2998575478 107 OT CG 0.16E-01 13.0 0.00008563 -14339.3000690643 -1.89E-03 108 OT LS 0.18E-01 5.6 -14339.3019638690 109 OT CG 0.18E-01 13.2 0.00008542 -14339.3022248887 -2.16E-03 110 OT LS 0.21E-01 5.6 -14339.3043894688 111 OT CG 0.21E-01 13.1 0.00008517 -14339.3047157612 -2.49E-03 112 OT LS 0.24E-01 5.5 -14339.3072173661 113 OT CG 0.24E-01 13.0 0.00008490 -14339.3076312910 -2.92E-03 114 OT LS 0.29E-01 5.6 -14339.3105601063 115 OT CG 0.29E-01 13.1 0.00008458 -14339.3110940649 -3.46E-03 116 OT LS 0.35E-01 5.6 -14339.3145734048 117 OT CG 0.35E-01 13.0 0.00008420 -14339.3152754901 -4.18E-03 118 OT LS 0.42E-01 5.6 -14339.3194776072 119 OT CG 0.42E-01 13.2 0.00008376 -14339.3204211047 -5.15E-03 120 OT LS 0.53E-01 5.6 -14339.3255923064 121 OT CG 0.53E-01 13.4 0.00008323 -14339.3268921098 -6.47E-03 122 OT LS 0.68E-01 5.6 -14339.3333935943 123 OT CG 0.68E-01 13.0 0.00008257 -14339.3352352883 -8.34E-03 124 OT LS 0.90E-01 5.6 -14339.3436108891 125 OT CG 0.90E-01 13.0 0.00008175 -14339.3463032085 -1.11E-02 126 OT LS 0.12E+00 5.6 -14339.3573930214 127 OT CG 0.12E+00 13.1 0.00008069 -14339.3614624344 -1.52E-02 128 OT LS 0.18E+00 5.6 -14339.3765912350 129 OT CG 0.18E+00 13.1 0.00007930 -14339.3829445255 -2.15E-02 130 OT LS 0.26E+00 5.7 -14339.4042136666 131 OT CG 0.26E+00 13.3 0.00007742 -14339.4143696399 -3.14E-02 132 OT LS 0.40E+00 5.6 -14339.4450136078 133 OT CG 0.40E+00 13.3 0.00007485 -14339.4612246285 -4.69E-02 134 OT LS 0.63E+00 5.6 -14339.5057073950 135 OT CG 0.63E+00 13.3 0.00007135 -14339.5302927945 -6.91E-02 136 OT LS 0.98E+00 7.5 -14339.5933857691 137 OT CG 0.98E+00 14.2 0.00006671 -14339.6270275195 -9.67E-02 138 OT LS 0.15E+01 6.7 -14339.7122089748 139 OT CG 0.15E+01 14.3 0.00006085 -14339.7553904982 -1.28E-01 140 OT LS 0.23E+01 6.8 -14339.8639170468 141 OT CG 0.23E+01 14.2 0.00005376 -14339.9174292503 -1.62E-01 142 OT LS 0.34E+01 6.6 -14340.0437491573 143 OT CG 0.34E+01 14.2 0.00004606 -14340.0962721281 -1.79E-01 144 OT LS 0.40E+01 6.7 -14340.2162074194 145 OT CG 0.40E+01 14.2 0.00005757 -14340.2359209365 -1.40E-01 146 OT LS 0.66E+00 6.7 -14339.1464071625 147 OT CG 0.66E+00 14.4 0.00007054 -14340.2947854530 -5.89E-02 148 OT LS 0.20E+00 6.7 -14340.2302816744 149 OT CG 0.20E+00 14.2 0.00003900 -14340.2992048671 -4.42E-03 150 OT LS 0.11E+00 6.7 -14340.3000730186 151 OT CG 0.11E+00 14.2 0.00003763 -14340.2997930542 -5.88E-04 152 OT LS 0.77E-01 6.6 -14340.3010933817 153 OT CG 0.77E-01 15.6 0.00003715 -14340.3007193516 -9.26E-04 154 OT LS 0.62E-01 6.6 -14340.3018907642 155 OT CG 0.62E-01 14.2 0.00003690 -14340.3016663434 -9.47E-04 156 OT LS 0.55E-01 6.8 -14340.3027360946 157 OT CG 0.55E-01 14.5 0.00003673 -14340.3026157534 -9.49E-04 158 OT LS 0.53E-01 6.6 -14340.3036429991 159 OT CG 0.53E-01 14.2 0.00003660 -14340.3035974147 -9.82E-04 160 OT LS 0.54E-01 6.7 -14340.3046374316 161 OT CG 0.54E-01 14.3 0.00003649 -14340.3046558363 -1.06E-03 162 OT LS 0.58E-01 6.6 -14340.3057639897 163 OT CG 0.58E-01 14.2 0.00003638 -14340.3058493707 -1.19E-03 164 OT LS 0.66E-01 6.7 -14340.3070897980 165 OT CG 0.66E-01 14.3 0.00003628 -14340.3072585129 -1.41E-03 166 OT LS 0.79E-01 6.7 -14340.3087154463 167 OT CG 0.79E-01 14.3 0.00003616 -14340.3090012538 -1.74E-03 168 OT LS 0.99E-01 6.7 -14340.3107951854 169 OT CG 0.99E-01 14.2 0.00003603 -14340.3112582428 -2.26E-03 170 OT LS 0.13E+00 6.6 -14340.3135701885 171 OT CG 0.13E+00 14.2 0.00003587 -14340.3143115211 -3.05E-03 172 OT LS 0.18E+00 6.7 -14340.3174176298 173 OT CG 0.18E+00 14.2 0.00003565 -14340.3185948350 -4.28E-03 174 OT LS 0.26E+00 6.8 -14340.3229058372 175 OT CG 0.26E+00 14.4 0.00003535 -14340.3247296448 -6.13E-03 176 OT LS 0.37E+00 6.7 -14340.3308091051 177 OT CG 0.37E+00 14.2 0.00003492 -14340.3334844457 -8.75E-03 178 OT LS 0.53E+00 6.6 -14340.3420114177 179 OT CG 0.53E+00 14.2 0.00003431 -14340.3456691014 -1.22E-02 180 OT LS 0.76E+00 6.6 -14340.3574002462 181 OT CG 0.76E+00 14.3 0.00003346 -14340.3622485553 -1.66E-02 182 OT LS 0.11E+01 6.8 -14340.3780502542 183 OT CG 0.11E+01 14.3 0.00003229 -14340.3844763395 -2.22E-02 184 OT LS 0.15E+01 6.8 -14340.4050894713 185 OT CG 0.15E+01 14.3 0.00003073 -14340.4129149000 -2.84E-02 186 OT LS 0.21E+01 6.7 -14340.4389408377 187 OT CG 0.21E+01 14.2 0.00002869 -14340.4489038372 -3.60E-02 188 OT LS 0.25E+01 6.6 -14340.4777825845 189 OT CG 0.25E+01 14.3 0.00002664 -14340.4834322793 -3.45E-02 190 OT LS 0.10E+02 6.7 -14340.5283712211 191 OT CG 0.10E+02 14.3 0.00012942 -14340.5916109441 -1.08E-01 192 OT LS 0.10E+01 6.8 -14320.7907627547 193 OT CG 0.10E+01 14.3 0.00013708 -14340.5991704027 -7.56E-03 194 OT LS 0.10E-01 6.8 -14339.7471037161 195 OT CG 0.10E-01 14.2 0.00013502 -14340.5985830164 5.87E-04 196 OT LS 0.41E-01 6.7 -14340.6050142858 197 OT CG 0.41E-01 14.2 0.00010993 -14340.6226911910 -2.41E-02 198 OT LS 0.17E+00 6.6 -14340.6392345341 199 OT CG 0.17E+00 14.2 0.00003446 -14340.6719973872 -4.93E-02 200 OT LS 0.66E+00 6.6 -14340.6801022964 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995108172 0.0004891828 Core density on regular grids: 3583.9999685826 -0.0000314174 Total charge density on r-space grids: 0.0004577654 Total charge density g-space grids: 0.0004577654 Overlap energy of the core charge distribution: 0.00003021296778 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7153.00201427505090 Hartree energy: 2737.65544301088403 Exchange-correlation energy: -2445.71359807714862 Dispersion energy: -3.52072153675274 DFT+U energy: 20.36117930333675 Total energy: -14340.68010229644642 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000151451 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.376545 5.376545 0.246910 0.000000 2 Cu 1 5.385919 5.385919 0.228162 -0.000000 3 Cu 1 5.384322 5.384322 0.231356 -0.000000 4 Cu 1 5.384981 5.384981 0.230039 -0.000000 5 O 2 3.231407 3.231407 -0.462815 0.000000 6 O 2 3.233894 3.233894 -0.467787 0.000000 7 Cu 1 5.382814 5.382814 0.234373 -0.000000 8 Cu 1 5.385665 5.385665 0.228670 -0.000000 9 Cu 1 5.383143 5.383143 0.233713 -0.000000 10 Cu 1 5.379370 5.379370 0.241261 0.000000 11 O 2 3.233648 3.233648 -0.467295 0.000000 12 O 2 3.234786 3.234786 -0.469573 0.000000 13 Cu 1 5.382136 5.382137 0.235727 -0.000000 14 Cu 1 5.388238 5.388238 0.223524 -0.000000 15 Cu 1 5.384254 5.384254 0.231492 -0.000000 16 Cu 1 5.380977 5.380977 0.238045 -0.000000 17 O 2 3.234077 3.234076 -0.468153 0.000000 18 O 2 3.234708 3.234708 -0.469416 0.000000 19 Cu 1 5.381599 5.381600 0.236801 -0.000000 20 Cu 1 5.387771 5.387771 0.224459 -0.000000 21 Cu 1 5.379339 5.379339 0.241322 -0.000000 22 Cu 1 5.380859 5.380859 0.238281 -0.000000 23 O 2 3.232867 3.232867 -0.465734 0.000000 24 O 2 3.233677 3.233677 -0.467354 0.000000 25 Cu 1 5.386631 5.386632 0.226737 -0.000000 26 Cu 1 5.385803 5.385804 0.228393 -0.000000 27 Cu 1 5.384591 5.384591 0.230818 -0.000000 28 Cu 1 5.381169 5.381169 0.237663 0.000000 29 O 2 3.233912 3.233912 -0.467824 0.000000 30 O 2 3.230900 3.230900 -0.461800 0.000000 31 Cu 1 5.389734 5.389734 0.220532 -0.000000 32 Cu 1 5.383252 5.383252 0.233497 -0.000000 33 Cu 1 5.380453 5.380453 0.239094 -0.000000 34 Cu 1 5.384149 5.384149 0.231702 -0.000000 35 O 2 3.232104 3.232104 -0.464207 0.000000 36 O 2 3.231186 3.231186 -0.462373 0.000000 37 Cu 1 5.388027 5.388027 0.223947 0.000000 38 Cu 1 5.387767 5.387767 0.224465 -0.000000 39 Cu 1 5.377254 5.377254 0.245492 -0.000000 40 Cu 1 5.383753 5.383753 0.232495 -0.000000 41 O 2 3.230926 3.230926 -0.461852 0.000000 42 O 2 3.232263 3.232263 -0.464527 0.000000 43 Cu 1 5.387204 5.387204 0.225593 0.000000 44 Cu 1 5.387841 5.387842 0.224317 -0.000000 45 Cu 1 5.379911 5.379911 0.240178 -0.000000 46 Cu 1 5.384086 5.384086 0.231827 -0.000000 47 O 2 3.230802 3.230802 -0.461604 0.000000 48 O 2 3.232680 3.232680 -0.465360 0.000000 49 Cu 1 5.389198 5.389198 0.221603 -0.000000 50 Cu 1 5.384085 5.384085 0.231831 -0.000000 51 Cu 1 5.378679 5.378679 0.242641 -0.000000 52 Cu 1 5.384339 5.384339 0.231322 -0.000000 53 O 2 3.231513 3.231513 -0.463027 0.000000 54 O 2 3.235312 3.235312 -0.470623 0.000000 55 Cu 1 5.385425 5.385425 0.229151 -0.000000 56 Cu 1 5.383460 5.383460 0.233079 -0.000000 57 Cu 1 5.379597 5.379597 0.240806 -0.000000 58 Cu 1 5.388231 5.388231 0.223539 -0.000000 59 O 2 3.231676 3.231676 -0.463353 0.000000 60 O 2 3.234486 3.234486 -0.468972 0.000000 61 Cu 1 5.385740 5.385740 0.228519 -0.000000 62 Cu 1 5.386161 5.386161 0.227678 -0.000000 63 Cu 1 5.379340 5.379340 0.241320 -0.000000 64 Cu 1 5.383172 5.383172 0.233655 -0.000000 65 O 2 3.233607 3.233607 -0.467213 0.000000 66 O 2 3.234162 3.234162 -0.468325 0.000000 67 Cu 1 5.389183 5.389183 0.221634 -0.000000 68 Cu 1 5.388257 5.388257 0.223486 -0.000000 69 Cu 1 5.375221 5.375221 0.249558 -0.000000 70 Cu 1 5.387807 5.387807 0.224386 -0.000000 71 O 2 3.228432 3.228432 -0.456864 0.000000 72 O 2 3.229734 3.229734 -0.459468 0.000000 73 Cu 1 5.385270 5.385270 0.229460 0.000000 74 Cu 1 5.384994 5.384994 0.230013 0.000000 75 Cu 1 5.383661 5.383661 0.232678 -0.000000 76 Cu 1 5.384657 5.384657 0.230686 -0.000000 77 O 2 3.232337 3.232337 -0.464675 0.000000 78 O 2 3.233237 3.233237 -0.466474 0.000000 79 Cu 1 5.379734 5.379734 0.240532 0.000000 80 Cu 1 5.383999 5.383999 0.232002 -0.000000 81 Cu 1 5.386553 5.386553 0.226893 -0.000000 82 Cu 1 5.382606 5.382606 0.234788 -0.000000 83 O 2 3.234029 3.234028 -0.468057 0.000000 84 O 2 3.235533 3.235533 -0.471066 0.000000 85 Cu 1 5.381323 5.381323 0.237353 -0.000000 86 Cu 1 5.385900 5.385900 0.228201 -0.000000 87 Cu 1 5.380714 5.380714 0.238573 -0.000000 88 Cu 1 5.382430 5.382430 0.235141 -0.000000 89 O 2 3.235516 3.235516 -0.471033 0.000000 90 O 2 3.233869 3.233869 -0.467737 0.000000 91 Cu 1 5.379443 5.379444 0.241113 -0.000000 92 Cu 1 5.386492 5.386492 0.227015 -0.000000 93 Cu 1 5.383724 5.383724 0.232552 -0.000000 94 Cu 1 5.383647 5.383647 0.232707 0.000000 95 O 2 3.234942 3.234942 -0.469885 0.000000 96 O 2 3.230073 3.230073 -0.460147 0.000000 97 Cu 1 5.379815 5.379815 0.240369 0.000000 98 Cu 1 5.386182 5.386182 0.227636 0.000000 99 Cu 1 5.385238 5.385238 0.229524 -0.000000 100 Cu 1 5.384585 5.384585 0.230829 -0.000000 101 O 2 3.232305 3.232305 -0.464609 0.000000 102 O 2 3.231069 3.231069 -0.462138 0.000000 103 Cu 1 5.385858 5.385858 0.228283 -0.000000 104 Cu 1 5.386524 5.386524 0.226952 -0.000000 105 Cu 1 5.384220 5.384220 0.231561 -0.000000 106 Cu 1 5.383876 5.383876 0.232247 -0.000000 107 O 2 3.233035 3.233035 -0.466070 -0.000000 108 O 2 3.231264 3.231264 -0.462528 0.000000 109 Cu 1 5.383432 5.383432 0.233137 0.000000 110 Cu 1 5.382274 5.382274 0.235451 0.000000 111 Cu 1 5.381721 5.381721 0.236558 -0.000000 112 Cu 1 5.384069 5.384069 0.231863 -0.000000 113 O 2 3.233760 3.233760 -0.467520 0.000000 114 O 2 3.232277 3.232277 -0.464554 0.000000 115 Cu 1 5.379604 5.379604 0.240792 -0.000000 116 Cu 1 5.383833 5.383833 0.232334 0.000000 117 Cu 1 5.383031 5.383031 0.233938 -0.000000 118 Cu 1 5.384659 5.384659 0.230681 -0.000000 119 O 2 3.234267 3.234267 -0.468534 0.000000 120 O 2 3.233589 3.233589 -0.467178 0.000000 121 Cu 1 5.387996 5.387996 0.224007 0.000000 122 Cu 1 5.383451 5.383451 0.233098 -0.000000 123 Cu 1 5.382834 5.382834 0.234333 -0.000000 124 Cu 1 5.382776 5.382776 0.234449 0.000000 125 O 2 3.232403 3.232403 -0.464806 -0.000000 126 O 2 3.229495 3.229495 -0.458989 0.000000 127 Cu 1 5.384938 5.384938 0.230124 0.000000 128 Cu 1 5.382932 5.382932 0.234135 -0.000000 129 Cu 1 5.384671 5.384671 0.230658 -0.000000 130 Cu 1 5.385153 5.385153 0.229694 -0.000000 131 O 2 3.232157 3.232157 -0.464313 0.000000 132 O 2 3.232857 3.232857 -0.465715 0.000000 133 Cu 1 5.385653 5.385653 0.228695 -0.000000 134 Cu 1 5.381183 5.381183 0.237635 -0.000000 135 Cu 1 5.387497 5.387497 0.225007 -0.000000 136 Cu 1 5.382030 5.382030 0.235940 0.000000 137 O 2 3.235035 3.235035 -0.470071 0.000000 138 O 2 3.233548 3.233547 -0.467095 0.000000 139 Cu 1 5.383537 5.383537 0.232925 -0.000000 140 Cu 1 5.385391 5.385391 0.229217 0.000000 141 Cu 1 5.383096 5.383096 0.233807 -0.000000 142 Cu 1 5.386433 5.386433 0.227135 0.000000 143 O 2 3.234418 3.234418 -0.468836 0.000000 144 O 2 3.230024 3.230024 -0.460047 0.000000 145 Cu 1 5.385161 5.385161 0.229679 0.000000 146 Cu 1 5.382084 5.382084 0.235832 0.000000 147 Cu 1 5.382294 5.382294 0.235412 -0.000000 148 Cu 1 5.382564 5.382564 0.234873 0.000000 149 O 2 3.233585 3.233585 -0.467170 0.000000 150 O 2 3.233456 3.233455 -0.466911 0.000000 151 Cu 1 5.381797 5.381797 0.236405 0.000000 152 Cu 1 5.378118 5.378118 0.243765 -0.000000 153 Cu 1 5.386076 5.386076 0.227849 0.000000 154 Cu 1 5.386936 5.386936 0.226128 -0.000000 155 O 2 3.235176 3.235176 -0.470353 0.000000 156 O 2 3.234011 3.234011 -0.468023 0.000000 157 Cu 1 5.382158 5.382158 0.235684 -0.000000 158 Cu 1 5.382101 5.382101 0.235798 0.000000 159 Cu 1 5.380144 5.380144 0.239712 -0.000000 160 Cu 1 5.382784 5.382784 0.234432 0.000000 161 O 2 3.236157 3.236157 -0.472313 -0.000000 162 O 2 3.236157 3.236157 -0.472313 0.000000 163 Cu 1 5.388935 5.388935 0.222131 0.000000 164 Cu 1 5.383427 5.383427 0.233146 -0.000000 165 Cu 1 5.379698 5.379698 0.240604 -0.000000 166 Cu 1 5.383224 5.383224 0.233552 0.000000 167 O 2 3.233791 3.233791 -0.467583 0.000000 168 O 2 3.233306 3.233306 -0.466612 0.000000 169 Cu 1 5.381586 5.381586 0.236829 0.000000 170 Cu 1 5.387494 5.387494 0.225013 0.000000 171 Cu 1 5.379335 5.379335 0.241330 -0.000000 172 Cu 1 5.384502 5.384503 0.230995 -0.000000 173 O 2 3.233330 3.233330 -0.466659 0.000000 174 O 2 3.232318 3.232318 -0.464635 0.000000 175 Cu 1 5.380443 5.380443 0.239113 -0.000000 176 Cu 1 5.387566 5.387566 0.224868 -0.000000 177 Cu 1 5.387219 5.387219 0.225562 -0.000000 178 Cu 1 5.389772 5.389772 0.220457 0.000000 179 O 2 3.234600 3.234600 -0.469200 0.000000 180 O 2 3.229705 3.229705 -0.459409 0.000000 181 Cu 1 5.384634 5.384633 0.230733 0.000000 182 Cu 1 5.386045 5.386045 0.227910 0.000000 183 Cu 1 5.385542 5.385542 0.228916 -0.000000 184 Cu 1 5.381846 5.381846 0.236307 -0.000000 185 O 2 3.234519 3.234519 -0.469037 0.000000 186 O 2 3.232851 3.232851 -0.465701 -0.000000 187 Cu 1 5.383195 5.383195 0.233610 -0.000000 188 Cu 1 5.387850 5.387850 0.224301 0.000000 189 Cu 1 5.378978 5.378978 0.242044 -0.000000 190 Cu 1 5.383832 5.383832 0.232335 -0.000000 191 O 2 3.234083 3.234083 -0.468166 0.000000 192 O 2 3.231877 3.231877 -0.463755 0.000000 193 Cu 1 5.384168 5.384168 0.231664 -0.000000 194 Cu 1 5.385966 5.385966 0.228067 -0.000000 195 Cu 1 5.383378 5.383378 0.233245 0.000000 196 Cu 1 5.386081 5.386081 0.227838 0.000000 197 O 2 3.229971 3.229971 -0.459943 0.000000 198 O 2 3.231360 3.231360 -0.462720 0.000000 199 Cu 1 5.381610 5.381610 0.236780 0.000000 200 Cu 1 5.390737 5.390737 0.218527 -0.000000 201 Cu 1 5.382517 5.382517 0.234967 -0.000000 202 Cu 1 5.380298 5.380298 0.239404 0.000000 203 O 2 3.227233 3.227233 -0.454466 0.000000 204 O 2 3.234118 3.234118 -0.468235 0.000000 205 Cu 1 5.387460 5.387460 0.225081 -0.000000 206 Cu 1 5.386100 5.386100 0.227800 -0.000000 207 Cu 1 5.385411 5.385411 0.229178 -0.000000 208 Cu 1 5.383171 5.383171 0.233659 -0.000000 209 O 2 3.229440 3.229440 -0.458880 0.000000 210 O 2 3.233160 3.233160 -0.466321 0.000000 211 Cu 1 5.385188 5.385188 0.229624 -0.000000 212 Cu 1 5.385825 5.385825 0.228350 0.000000 213 Cu 1 5.380991 5.380991 0.238018 -0.000000 214 Cu 1 5.382771 5.382771 0.234457 -0.000000 215 O 2 3.231930 3.231930 -0.463859 0.000000 216 O 2 3.230960 3.230960 -0.461920 0.000000 217 Cu 1 5.383386 5.383386 0.233228 -0.000000 218 Cu 1 5.385472 5.385472 0.229055 -0.000000 219 Cu 1 5.384943 5.384943 0.230115 -0.000000 220 Cu 1 5.385310 5.385310 0.229381 0.000000 221 O 2 3.229289 3.229289 -0.458579 0.000000 222 O 2 3.233280 3.233280 -0.466560 0.000000 223 Cu 1 5.384980 5.384980 0.230040 0.000000 224 Cu 1 5.381842 5.381842 0.236316 -0.000000 225 Cu 1 5.383371 5.383371 0.233257 -0.000000 226 Cu 1 5.381764 5.381764 0.236471 -0.000000 227 O 2 3.233425 3.233425 -0.466849 0.000000 228 O 2 3.234665 3.234665 -0.469331 0.000000 229 Cu 1 5.379797 5.379797 0.240405 0.000000 230 Cu 1 5.387114 5.387114 0.225773 0.000000 231 Cu 1 5.380620 5.380620 0.238759 -0.000000 232 Cu 1 5.383248 5.383248 0.233504 -0.000000 233 O 2 3.230696 3.230696 -0.461392 0.000000 234 O 2 3.233393 3.233393 -0.466786 0.000000 235 Cu 1 5.379323 5.379322 0.241355 0.000000 236 Cu 1 5.384091 5.384091 0.231819 0.000000 237 Cu 1 5.382552 5.382552 0.234896 -0.000000 238 Cu 1 5.384730 5.384730 0.230540 0.000000 239 O 2 3.230427 3.230427 -0.460854 0.000000 240 O 2 3.231075 3.231075 -0.462150 0.000000 241 Cu 1 5.381871 5.381871 0.236258 -0.000000 242 Cu 1 5.381378 5.381378 0.237244 0.000000 243 Cu 1 5.384149 5.384149 0.231702 -0.000000 244 Cu 1 5.384439 5.384439 0.231121 0.000000 245 O 2 3.229563 3.229563 -0.459126 0.000000 246 O 2 3.235852 3.235852 -0.471705 0.000000 247 Cu 1 5.381683 5.381683 0.236635 -0.000000 248 Cu 1 5.383254 5.383254 0.233491 -0.000000 249 Cu 1 5.381271 5.381271 0.237457 -0.000000 250 Cu 1 5.384473 5.384473 0.231053 -0.000000 251 O 2 3.233647 3.233647 -0.467294 0.000000 252 O 2 3.232446 3.232446 -0.464892 0.000000 253 Cu 1 5.383614 5.383614 0.232773 0.000000 254 Cu 1 5.382804 5.382804 0.234393 -0.000000 255 Cu 1 5.376632 5.376632 0.246737 -0.000000 256 Cu 1 5.385643 5.385643 0.228714 0.000000 257 O 2 3.233279 3.233279 -0.466557 0.000000 258 O 2 3.234148 3.234148 -0.468295 0.000000 259 Cu 1 5.385311 5.385311 0.229378 -0.000000 260 Cu 1 5.383833 5.383833 0.232335 0.000000 261 Cu 1 5.379639 5.379639 0.240722 -0.000000 262 Cu 1 5.381701 5.381701 0.236598 -0.000000 263 O 2 3.232729 3.232729 -0.465458 0.000000 264 O 2 3.234363 3.234363 -0.468725 0.000000 265 Cu 1 5.385523 5.385523 0.228955 -0.000000 266 Cu 1 5.389930 5.389930 0.220140 -0.000000 267 Cu 1 5.386496 5.386496 0.227008 -0.000000 268 Cu 1 5.377403 5.377403 0.245193 -0.000000 269 O 2 3.231847 3.231847 -0.463693 0.000000 270 O 2 3.230110 3.230110 -0.460220 0.000000 271 Cu 1 5.385698 5.385698 0.228605 -0.000000 272 Cu 1 5.394395 5.394395 0.211210 -0.000000 273 Cu 1 5.385428 5.385428 0.229145 -0.000000 274 Cu 1 5.385118 5.385119 0.229763 -0.000000 275 O 2 3.230981 3.230981 -0.461962 0.000000 276 O 2 3.228847 3.228847 -0.457694 0.000000 277 Cu 1 5.386408 5.386408 0.227185 -0.000000 278 Cu 1 5.383264 5.383264 0.233473 0.000000 279 Cu 1 5.385675 5.385675 0.228651 -0.000000 280 Cu 1 5.381282 5.381282 0.237436 -0.000000 281 O 2 3.231325 3.231325 -0.462650 0.000000 282 O 2 3.230603 3.230603 -0.461206 0.000000 283 Cu 1 5.382889 5.382889 0.234223 -0.000000 284 Cu 1 5.390468 5.390468 0.219064 0.000000 285 Cu 1 5.385173 5.385173 0.229654 -0.000000 286 Cu 1 5.381151 5.381152 0.237697 -0.000000 287 O 2 3.232381 3.232380 -0.464761 0.000000 288 O 2 3.230718 3.230718 -0.461436 0.000000 289 Cu 1 5.378977 5.378977 0.242047 0.000000 290 Cu 1 5.380343 5.380343 0.239314 -0.000000 291 Cu 1 5.387050 5.387050 0.225901 -0.000000 292 Cu 1 5.382873 5.382873 0.234254 -0.000000 293 O 2 3.230871 3.230871 -0.461742 0.000000 294 O 2 3.233922 3.233922 -0.467844 0.000000 295 Cu 1 5.383163 5.383163 0.233674 -0.000000 296 Cu 1 5.383751 5.383751 0.232498 0.000000 297 Cu 1 5.386271 5.386271 0.227459 -0.000000 298 Cu 1 5.384546 5.384546 0.230908 -0.000000 299 O 2 3.233457 3.233457 -0.466914 0.000000 300 O 2 3.234389 3.234389 -0.468777 0.000000 301 Cu 1 5.384401 5.384401 0.231198 -0.000000 302 Cu 1 5.383876 5.383876 0.232247 0.000000 303 Cu 1 5.382350 5.382350 0.235301 -0.000000 304 Cu 1 5.380460 5.380460 0.239081 -0.000000 305 O 2 3.232207 3.232206 -0.464413 0.000000 306 O 2 3.235612 3.235612 -0.471224 0.000000 307 Cu 1 5.379416 5.379416 0.241169 -0.000000 308 Cu 1 5.383615 5.383615 0.232770 -0.000000 309 Cu 1 5.386440 5.386440 0.227120 -0.000000 310 Cu 1 5.384809 5.384809 0.230383 -0.000000 311 O 2 3.231996 3.231996 -0.463992 0.000000 312 O 2 3.234696 3.234696 -0.469392 -0.000000 313 Cu 1 5.388588 5.388588 0.222824 0.000000 314 Cu 1 5.383071 5.383071 0.233859 0.000000 315 Cu 1 5.383403 5.383403 0.233193 -0.000000 316 Cu 1 5.388069 5.388070 0.223861 -0.000000 317 O 2 3.233559 3.233559 -0.467118 0.000000 318 O 2 3.231608 3.231608 -0.463216 0.000000 319 Cu 1 5.386238 5.386238 0.227524 -0.000000 320 Cu 1 5.385213 5.385213 0.229574 -0.000000 321 Cu 1 5.380537 5.380537 0.238925 -0.000000 322 Cu 1 5.381982 5.381983 0.236035 -0.000000 323 O 2 3.232907 3.232907 -0.465814 0.000000 324 O 2 3.231354 3.231354 -0.462708 0.000000 325 Cu 1 5.383224 5.383224 0.233552 -0.000000 326 Cu 1 5.385174 5.385174 0.229652 -0.000000 327 Cu 1 5.380444 5.380444 0.239112 -0.000000 328 Cu 1 5.384840 5.384840 0.230320 -0.000000 329 O 2 3.233425 3.233425 -0.466849 0.000000 330 O 2 3.231165 3.231165 -0.462329 0.000000 331 Cu 1 5.385719 5.385719 0.228563 0.000000 332 Cu 1 5.385709 5.385709 0.228583 -0.000000 333 Cu 1 5.385985 5.385985 0.228030 -0.000000 334 Cu 1 5.382102 5.382102 0.235796 -0.000000 335 O 2 3.231059 3.231059 -0.462117 -0.000000 336 O 2 3.231791 3.231791 -0.463582 0.000000 337 Cu 1 5.384036 5.384036 0.231929 0.000000 338 Cu 1 5.380927 5.380927 0.238146 0.000000 339 Cu 1 5.379799 5.379799 0.240403 0.000000 340 Cu 1 5.382844 5.382844 0.234312 -0.000000 341 O 2 3.232455 3.232455 -0.464910 0.000000 342 O 2 3.233544 3.233544 -0.467087 0.000000 343 Cu 1 5.383391 5.383391 0.233219 0.000000 344 Cu 1 5.382217 5.382217 0.235566 0.000000 345 Cu 1 5.381851 5.381851 0.236298 -0.000000 346 Cu 1 5.381615 5.381615 0.236769 0.000000 347 O 2 3.233131 3.233131 -0.466262 0.000000 348 O 2 3.234781 3.234781 -0.469562 0.000000 349 Cu 1 5.382943 5.382943 0.234113 0.000000 350 Cu 1 5.379700 5.379700 0.240600 0.000000 351 Cu 1 5.383028 5.383028 0.233943 -0.000000 352 Cu 1 5.381434 5.381434 0.237132 0.000000 353 O 2 3.236300 3.236300 -0.472600 -0.000000 354 O 2 3.232478 3.232477 -0.464955 0.000000 355 Cu 1 5.385775 5.385775 0.228450 -0.000000 356 Cu 1 5.381809 5.381809 0.236382 -0.000000 357 Cu 1 5.377133 5.377133 0.245733 0.000000 358 Cu 1 5.384485 5.384486 0.231029 -0.000000 359 O 2 3.233294 3.233293 -0.466587 0.000000 360 O 2 3.234264 3.234264 -0.468528 0.000000 361 Cu 1 5.382945 5.382945 0.234109 0.000000 362 Cu 1 5.386612 5.386612 0.226776 -0.000000 363 Cu 1 5.384724 5.384724 0.230552 -0.000000 364 Cu 1 5.381738 5.381738 0.236525 0.000000 365 O 2 3.232900 3.232900 -0.465800 0.000000 366 O 2 3.232076 3.232076 -0.464151 0.000000 367 Cu 1 5.380363 5.380363 0.239273 0.000000 368 Cu 1 5.381817 5.381817 0.236366 0.000000 369 Cu 1 5.380924 5.380924 0.238153 -0.000000 370 Cu 1 5.379301 5.379301 0.241398 -0.000000 371 O 2 3.235397 3.235397 -0.470793 0.000000 372 O 2 3.235116 3.235116 -0.470231 0.000000 373 Cu 1 5.377609 5.377609 0.244783 -0.000000 374 Cu 1 5.385708 5.385708 0.228584 0.000000 375 Cu 1 5.383181 5.383181 0.233639 0.000000 376 Cu 1 5.379320 5.379320 0.241361 -0.000000 377 O 2 3.233695 3.233695 -0.467389 0.000000 378 O 2 3.234493 3.234493 -0.468985 0.000000 379 Cu 1 5.381017 5.381017 0.237965 -0.000000 380 Cu 1 5.384205 5.384205 0.231590 0.000000 381 Cu 1 5.382797 5.382797 0.234406 -0.000000 382 Cu 1 5.379080 5.379080 0.241840 -0.000000 383 O 2 3.233239 3.233239 -0.466479 0.000000 384 O 2 3.231239 3.231239 -0.462478 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.373 2 Cu 1 11.000 5.688 5.688 -0.000 -0.377 3 Cu 1 11.000 5.687 5.687 -0.000 -0.375 4 Cu 1 11.000 5.687 5.687 -0.000 -0.374 5 O 2 6.000 2.625 2.625 0.000 0.751 6 O 2 6.000 2.625 2.625 0.000 0.750 7 Cu 1 11.000 5.688 5.688 -0.000 -0.377 8 Cu 1 11.000 5.688 5.688 -0.000 -0.376 9 Cu 1 11.000 5.688 5.688 -0.000 -0.376 10 Cu 1 11.000 5.687 5.687 0.000 -0.373 11 O 2 6.000 2.625 2.625 0.000 0.750 12 O 2 6.000 2.625 2.625 0.000 0.750 13 Cu 1 11.000 5.689 5.689 0.000 -0.377 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.379 16 Cu 1 11.000 5.688 5.688 -0.000 -0.377 17 O 2 6.000 2.625 2.625 0.000 0.750 18 O 2 6.000 2.625 2.625 0.000 0.749 19 Cu 1 11.000 5.690 5.690 0.000 -0.379 20 Cu 1 11.000 5.689 5.689 0.000 -0.379 21 Cu 1 11.000 5.686 5.686 0.000 -0.373 22 Cu 1 11.000 5.687 5.687 0.000 -0.373 23 O 2 6.000 2.625 2.625 0.000 0.749 24 O 2 6.000 2.625 2.625 0.000 0.750 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.687 5.687 -0.000 -0.374 27 Cu 1 11.000 5.687 5.687 -0.000 -0.375 28 Cu 1 11.000 5.686 5.686 0.000 -0.371 29 O 2 6.000 2.625 2.625 0.000 0.749 30 O 2 6.000 2.623 2.623 -0.000 0.753 31 Cu 1 11.000 5.687 5.687 -0.000 -0.373 32 Cu 1 11.000 5.688 5.688 -0.000 -0.376 33 Cu 1 11.000 5.688 5.688 -0.000 -0.375 34 Cu 1 11.000 5.686 5.686 -0.000 -0.373 35 O 2 6.000 2.624 2.624 -0.000 0.751 36 O 2 6.000 2.623 2.623 -0.000 0.753 37 Cu 1 11.000 5.688 5.688 -0.000 -0.376 38 Cu 1 11.000 5.688 5.688 -0.000 -0.376 39 Cu 1 11.000 5.687 5.687 -0.000 -0.374 40 Cu 1 11.000 5.687 5.687 -0.000 -0.375 41 O 2 6.000 2.624 2.624 0.000 0.753 42 O 2 6.000 2.625 2.625 0.000 0.751 43 Cu 1 11.000 5.689 5.689 -0.000 -0.377 44 Cu 1 11.000 5.688 5.688 -0.000 -0.376 45 Cu 1 11.000 5.688 5.688 0.000 -0.375 46 Cu 1 11.000 5.688 5.688 0.000 -0.377 47 O 2 6.000 2.624 2.624 0.000 0.752 48 O 2 6.000 2.625 2.625 0.000 0.750 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.687 5.687 -0.000 -0.375 51 Cu 1 11.000 5.688 5.688 -0.000 -0.376 52 Cu 1 11.000 5.688 5.688 -0.000 -0.376 53 O 2 6.000 2.624 2.624 0.000 0.751 54 O 2 6.000 2.625 2.625 0.000 0.749 55 Cu 1 11.000 5.688 5.688 -0.000 -0.376 56 Cu 1 11.000 5.688 5.688 -0.000 -0.377 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.379 59 O 2 6.000 2.624 2.624 -0.000 0.752 60 O 2 6.000 2.626 2.626 -0.000 0.749 61 Cu 1 11.000 5.688 5.688 -0.000 -0.376 62 Cu 1 11.000 5.688 5.688 -0.000 -0.376 63 Cu 1 11.000 5.688 5.688 -0.000 -0.375 64 Cu 1 11.000 5.689 5.689 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.751 66 O 2 6.000 2.625 2.625 -0.000 0.751 67 Cu 1 11.000 5.689 5.689 -0.000 -0.377 68 Cu 1 11.000 5.689 5.689 -0.000 -0.379 69 Cu 1 11.000 5.686 5.686 0.000 -0.372 70 Cu 1 11.000 5.689 5.689 -0.000 -0.377 71 O 2 6.000 2.624 2.624 -0.000 0.752 72 O 2 6.000 2.624 2.624 -0.000 0.752 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.688 5.688 -0.000 -0.376 76 Cu 1 11.000 5.688 5.688 -0.000 -0.377 77 O 2 6.000 2.625 2.625 0.000 0.749 78 O 2 6.000 2.625 2.625 -0.000 0.750 79 Cu 1 11.000 5.689 5.689 -0.000 -0.378 80 Cu 1 11.000 5.689 5.689 -0.000 -0.379 81 Cu 1 11.000 5.689 5.689 -0.000 -0.377 82 Cu 1 11.000 5.688 5.688 -0.000 -0.376 83 O 2 6.000 2.625 2.625 0.000 0.749 84 O 2 6.000 2.625 2.625 -0.000 0.750 85 Cu 1 11.000 5.688 5.688 0.000 -0.376 86 Cu 1 11.000 5.688 5.688 -0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.375 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.625 2.625 0.000 0.750 90 O 2 6.000 2.625 2.625 0.000 0.751 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.685 5.685 -0.000 -0.370 93 Cu 1 11.000 5.687 5.687 -0.000 -0.373 94 Cu 1 11.000 5.687 5.687 0.000 -0.374 95 O 2 6.000 2.625 2.625 0.000 0.749 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.685 5.685 0.000 -0.371 98 Cu 1 11.000 5.684 5.684 0.000 -0.368 99 Cu 1 11.000 5.688 5.688 -0.000 -0.376 100 Cu 1 11.000 5.687 5.687 -0.000 -0.373 101 O 2 6.000 2.624 2.624 -0.000 0.752 102 O 2 6.000 2.623 2.623 0.000 0.753 103 Cu 1 11.000 5.687 5.687 -0.000 -0.375 104 Cu 1 11.000 5.688 5.688 -0.000 -0.375 105 Cu 1 11.000 5.688 5.688 -0.000 -0.376 106 Cu 1 11.000 5.688 5.688 0.000 -0.375 107 O 2 6.000 2.624 2.624 -0.000 0.753 108 O 2 6.000 2.623 2.623 -0.000 0.753 109 Cu 1 11.000 5.688 5.688 -0.000 -0.377 110 Cu 1 11.000 5.686 5.686 0.000 -0.372 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.687 5.687 -0.000 -0.373 113 O 2 6.000 2.624 2.624 0.000 0.751 114 O 2 6.000 2.624 2.624 -0.000 0.753 115 Cu 1 11.000 5.687 5.687 0.000 -0.375 116 Cu 1 11.000 5.685 5.685 -0.000 -0.371 117 Cu 1 11.000 5.686 5.686 0.000 -0.373 118 Cu 1 11.000 5.687 5.687 -0.000 -0.375 119 O 2 6.000 2.624 2.624 -0.000 0.751 120 O 2 6.000 2.624 2.624 -0.000 0.752 121 Cu 1 11.000 5.687 5.687 0.000 -0.373 122 Cu 1 11.000 5.686 5.686 0.000 -0.372 123 Cu 1 11.000 5.687 5.687 0.000 -0.373 124 Cu 1 11.000 5.683 5.683 0.000 -0.366 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.687 5.687 0.000 -0.373 128 Cu 1 11.000 5.688 5.688 -0.000 -0.377 129 Cu 1 11.000 5.687 5.687 -0.000 -0.375 130 Cu 1 11.000 5.688 5.688 -0.000 -0.375 131 O 2 6.000 2.625 2.625 0.000 0.751 132 O 2 6.000 2.624 2.624 -0.000 0.752 133 Cu 1 11.000 5.687 5.687 -0.000 -0.373 134 Cu 1 11.000 5.688 5.688 0.000 -0.376 135 Cu 1 11.000 5.688 5.688 0.000 -0.375 136 Cu 1 11.000 5.688 5.688 0.000 -0.376 137 O 2 6.000 2.625 2.625 0.000 0.750 138 O 2 6.000 2.625 2.625 0.000 0.751 139 Cu 1 11.000 5.686 5.686 0.000 -0.372 140 Cu 1 11.000 5.686 5.686 0.000 -0.372 141 Cu 1 11.000 5.684 5.684 0.000 -0.369 142 Cu 1 11.000 5.687 5.687 -0.000 -0.373 143 O 2 6.000 2.624 2.624 0.000 0.752 144 O 2 6.000 2.623 2.623 0.000 0.754 145 Cu 1 11.000 5.687 5.687 0.000 -0.375 146 Cu 1 11.000 5.688 5.688 -0.000 -0.376 147 Cu 1 11.000 5.687 5.687 0.000 -0.375 148 Cu 1 11.000 5.685 5.685 0.000 -0.371 149 O 2 6.000 2.626 2.626 0.000 0.749 150 O 2 6.000 2.624 2.624 0.000 0.751 151 Cu 1 11.000 5.687 5.687 0.000 -0.374 152 Cu 1 11.000 5.687 5.687 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.378 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.625 2.625 -0.000 0.749 156 O 2 6.000 2.625 2.625 -0.000 0.750 157 Cu 1 11.000 5.687 5.687 -0.000 -0.373 158 Cu 1 11.000 5.689 5.689 0.000 -0.377 159 Cu 1 11.000 5.687 5.687 0.000 -0.374 160 Cu 1 11.000 5.690 5.690 -0.000 -0.380 161 O 2 6.000 2.625 2.625 -0.000 0.750 162 O 2 6.000 2.626 2.626 0.000 0.748 163 Cu 1 11.000 5.688 5.688 0.000 -0.376 164 Cu 1 11.000 5.687 5.687 -0.000 -0.374 165 Cu 1 11.000 5.685 5.685 0.000 -0.370 166 Cu 1 11.000 5.687 5.687 -0.000 -0.374 167 O 2 6.000 2.625 2.625 0.000 0.750 168 O 2 6.000 2.625 2.625 0.000 0.749 169 Cu 1 11.000 5.688 5.688 0.000 -0.376 170 Cu 1 11.000 5.687 5.687 -0.000 -0.375 171 Cu 1 11.000 5.687 5.687 0.000 -0.375 172 Cu 1 11.000 5.688 5.688 -0.000 -0.376 173 O 2 6.000 2.625 2.625 0.000 0.751 174 O 2 6.000 2.625 2.625 0.000 0.751 175 Cu 1 11.000 5.688 5.688 -0.000 -0.375 176 Cu 1 11.000 5.689 5.689 -0.000 -0.377 177 Cu 1 11.000 5.690 5.690 -0.000 -0.380 178 Cu 1 11.000 5.688 5.688 -0.000 -0.377 179 O 2 6.000 2.625 2.625 -0.000 0.750 180 O 2 6.000 2.623 2.623 -0.000 0.753 181 Cu 1 11.000 5.688 5.688 -0.000 -0.376 182 Cu 1 11.000 5.688 5.688 -0.000 -0.377 183 Cu 1 11.000 5.689 5.689 0.000 -0.377 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.625 2.625 -0.000 0.750 186 O 2 6.000 2.624 2.624 -0.000 0.752 187 Cu 1 11.000 5.688 5.688 -0.000 -0.376 188 Cu 1 11.000 5.686 5.686 -0.000 -0.373 189 Cu 1 11.000 5.686 5.686 0.000 -0.372 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.625 2.625 -0.000 0.750 192 O 2 6.000 2.624 2.624 0.000 0.752 193 Cu 1 11.000 5.687 5.687 0.000 -0.374 194 Cu 1 11.000 5.688 5.688 -0.000 -0.376 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.688 5.688 0.000 -0.376 197 O 2 6.000 2.623 2.623 0.000 0.753 198 O 2 6.000 2.624 2.624 0.000 0.752 199 Cu 1 11.000 5.688 5.688 -0.000 -0.376 200 Cu 1 11.000 5.689 5.689 -0.000 -0.378 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.622 2.622 0.000 0.756 204 O 2 6.000 2.626 2.626 0.000 0.748 205 Cu 1 11.000 5.691 5.691 -0.000 -0.382 206 Cu 1 11.000 5.686 5.686 -0.000 -0.372 207 Cu 1 11.000 5.689 5.689 -0.000 -0.379 208 Cu 1 11.000 5.688 5.688 -0.000 -0.377 209 O 2 6.000 2.625 2.625 0.000 0.751 210 O 2 6.000 2.625 2.625 0.000 0.749 211 Cu 1 11.000 5.689 5.689 -0.000 -0.377 212 Cu 1 11.000 5.683 5.683 0.000 -0.366 213 Cu 1 11.000 5.687 5.687 -0.000 -0.373 214 Cu 1 11.000 5.687 5.687 -0.000 -0.374 215 O 2 6.000 2.625 2.625 0.000 0.751 216 O 2 6.000 2.624 2.624 0.000 0.752 217 Cu 1 11.000 5.687 5.687 0.000 -0.373 218 Cu 1 11.000 5.689 5.689 -0.000 -0.378 219 Cu 1 11.000 5.687 5.687 -0.000 -0.374 220 Cu 1 11.000 5.688 5.688 -0.000 -0.376 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.625 2.625 0.000 0.751 223 Cu 1 11.000 5.688 5.688 -0.000 -0.377 224 Cu 1 11.000 5.688 5.688 0.000 -0.376 225 Cu 1 11.000 5.688 5.688 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.375 227 O 2 6.000 2.625 2.625 -0.000 0.751 228 O 2 6.000 2.625 2.625 0.000 0.749 229 Cu 1 11.000 5.688 5.688 -0.000 -0.376 230 Cu 1 11.000 5.688 5.688 -0.000 -0.375 231 Cu 1 11.000 5.686 5.686 0.000 -0.373 232 Cu 1 11.000 5.688 5.688 -0.000 -0.376 233 O 2 6.000 2.624 2.624 -0.000 0.752 234 O 2 6.000 2.624 2.624 0.000 0.751 235 Cu 1 11.000 5.685 5.685 0.000 -0.369 236 Cu 1 11.000 5.686 5.686 0.000 -0.371 237 Cu 1 11.000 5.686 5.686 0.000 -0.371 238 Cu 1 11.000 5.687 5.687 0.000 -0.374 239 O 2 6.000 2.624 2.624 0.000 0.752 240 O 2 6.000 2.623 2.623 0.000 0.753 241 Cu 1 11.000 5.688 5.688 0.000 -0.375 242 Cu 1 11.000 5.690 5.690 -0.000 -0.379 243 Cu 1 11.000 5.688 5.688 0.000 -0.376 244 Cu 1 11.000 5.689 5.689 -0.000 -0.377 245 O 2 6.000 2.624 2.624 0.000 0.752 246 O 2 6.000 2.625 2.625 0.000 0.749 247 Cu 1 11.000 5.689 5.689 -0.000 -0.377 248 Cu 1 11.000 5.689 5.689 -0.000 -0.377 249 Cu 1 11.000 5.689 5.689 -0.000 -0.379 250 Cu 1 11.000 5.690 5.690 -0.000 -0.380 251 O 2 6.000 2.625 2.625 0.000 0.750 252 O 2 6.000 2.625 2.625 0.000 0.751 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.686 5.686 0.000 -0.372 256 Cu 1 11.000 5.690 5.690 0.000 -0.380 257 O 2 6.000 2.624 2.624 0.000 0.752 258 O 2 6.000 2.626 2.626 -0.000 0.749 259 Cu 1 11.000 5.688 5.688 -0.000 -0.376 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.375 262 Cu 1 11.000 5.688 5.688 -0.000 -0.375 263 O 2 6.000 2.624 2.624 -0.000 0.751 264 O 2 6.000 2.625 2.625 -0.000 0.750 265 Cu 1 11.000 5.689 5.689 -0.000 -0.379 266 Cu 1 11.000 5.688 5.688 0.000 -0.376 267 Cu 1 11.000 5.689 5.689 0.000 -0.379 268 Cu 1 11.000 5.685 5.685 0.000 -0.370 269 O 2 6.000 2.625 2.625 0.000 0.751 270 O 2 6.000 2.624 2.624 0.000 0.752 271 Cu 1 11.000 5.688 5.688 -0.000 -0.376 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.379 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.624 2.624 -0.000 0.752 276 O 2 6.000 2.624 2.624 0.000 0.751 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.688 5.688 0.000 -0.376 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.690 5.690 0.000 -0.379 281 O 2 6.000 2.625 2.625 -0.000 0.751 282 O 2 6.000 2.624 2.624 0.000 0.752 283 Cu 1 11.000 5.688 5.688 -0.000 -0.376 284 Cu 1 11.000 5.686 5.686 -0.000 -0.372 285 Cu 1 11.000 5.688 5.688 -0.000 -0.377 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.623 2.623 0.000 0.753 288 O 2 6.000 2.624 2.624 -0.000 0.751 289 Cu 1 11.000 5.687 5.687 0.000 -0.375 290 Cu 1 11.000 5.685 5.685 0.000 -0.370 291 Cu 1 11.000 5.688 5.688 -0.000 -0.377 292 Cu 1 11.000 5.688 5.688 -0.000 -0.375 293 O 2 6.000 2.624 2.624 0.000 0.751 294 O 2 6.000 2.625 2.625 -0.000 0.751 295 Cu 1 11.000 5.690 5.690 -0.000 -0.379 296 Cu 1 11.000 5.688 5.688 -0.000 -0.377 297 Cu 1 11.000 5.690 5.690 -0.000 -0.380 298 Cu 1 11.000 5.689 5.689 -0.000 -0.379 299 O 2 6.000 2.625 2.625 -0.000 0.751 300 O 2 6.000 2.625 2.625 -0.000 0.749 301 Cu 1 11.000 5.690 5.690 -0.000 -0.380 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.689 5.689 -0.000 -0.379 304 Cu 1 11.000 5.688 5.688 -0.000 -0.377 305 O 2 6.000 2.625 2.625 0.000 0.750 306 O 2 6.000 2.626 2.626 -0.000 0.747 307 Cu 1 11.000 5.688 5.688 -0.000 -0.375 308 Cu 1 11.000 5.689 5.689 -0.000 -0.377 309 Cu 1 11.000 5.690 5.690 -0.000 -0.380 310 Cu 1 11.000 5.688 5.688 -0.000 -0.377 311 O 2 6.000 2.624 2.624 0.000 0.751 312 O 2 6.000 2.625 2.625 -0.000 0.750 313 Cu 1 11.000 5.689 5.689 -0.000 -0.378 314 Cu 1 11.000 5.688 5.688 -0.000 -0.376 315 Cu 1 11.000 5.688 5.688 -0.000 -0.376 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.624 2.624 -0.000 0.752 318 O 2 6.000 2.625 2.625 -0.000 0.751 319 Cu 1 11.000 5.688 5.688 -0.000 -0.375 320 Cu 1 11.000 5.689 5.689 -0.000 -0.378 321 Cu 1 11.000 5.686 5.686 0.000 -0.372 322 Cu 1 11.000 5.687 5.687 -0.000 -0.374 323 O 2 6.000 2.623 2.623 0.000 0.753 324 O 2 6.000 2.624 2.624 -0.000 0.752 325 Cu 1 11.000 5.686 5.686 -0.000 -0.372 326 Cu 1 11.000 5.687 5.687 0.000 -0.374 327 Cu 1 11.000 5.687 5.687 -0.000 -0.373 328 Cu 1 11.000 5.687 5.687 -0.000 -0.374 329 O 2 6.000 2.624 2.624 -0.000 0.752 330 O 2 6.000 2.624 2.624 -0.000 0.753 331 Cu 1 11.000 5.688 5.688 -0.000 -0.376 332 Cu 1 11.000 5.687 5.687 0.000 -0.373 333 Cu 1 11.000 5.689 5.689 -0.000 -0.379 334 Cu 1 11.000 5.688 5.688 -0.000 -0.375 335 O 2 6.000 2.624 2.624 -0.000 0.752 336 O 2 6.000 2.624 2.624 -0.000 0.751 337 Cu 1 11.000 5.688 5.688 0.000 -0.375 338 Cu 1 11.000 5.689 5.689 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.377 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.623 2.623 0.000 0.753 342 O 2 6.000 2.625 2.625 0.000 0.749 343 Cu 1 11.000 5.686 5.686 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.377 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.687 5.687 0.000 -0.374 347 O 2 6.000 2.624 2.624 0.000 0.752 348 O 2 6.000 2.625 2.625 0.000 0.750 349 Cu 1 11.000 5.688 5.688 0.000 -0.376 350 Cu 1 11.000 5.684 5.684 0.000 -0.369 351 Cu 1 11.000 5.686 5.686 -0.000 -0.373 352 Cu 1 11.000 5.688 5.688 0.000 -0.377 353 O 2 6.000 2.626 2.626 -0.000 0.748 354 O 2 6.000 2.624 2.624 0.000 0.752 355 Cu 1 11.000 5.688 5.688 -0.000 -0.376 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.689 5.689 -0.000 -0.379 359 O 2 6.000 2.624 2.624 0.000 0.751 360 O 2 6.000 2.624 2.624 -0.000 0.751 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.378 363 Cu 1 11.000 5.688 5.688 -0.000 -0.376 364 Cu 1 11.000 5.687 5.687 0.000 -0.375 365 O 2 6.000 2.624 2.624 0.000 0.752 366 O 2 6.000 2.626 2.626 -0.000 0.748 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.373 369 Cu 1 11.000 5.687 5.687 -0.000 -0.374 370 Cu 1 11.000 5.686 5.686 0.000 -0.373 371 O 2 6.000 2.626 2.626 0.000 0.748 372 O 2 6.000 2.625 2.625 0.000 0.751 373 Cu 1 11.000 5.688 5.688 0.000 -0.376 374 Cu 1 11.000 5.685 5.685 0.000 -0.371 375 Cu 1 11.000 5.690 5.690 0.000 -0.379 376 Cu 1 11.000 5.689 5.689 0.000 -0.378 377 O 2 6.000 2.625 2.625 0.000 0.750 378 O 2 6.000 2.626 2.626 0.000 0.749 379 Cu 1 11.000 5.687 5.687 0.000 -0.373 380 Cu 1 11.000 5.683 5.683 0.000 -0.366 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.624 2.624 0.000 0.751 384 O 2 6.000 2.624 2.624 0.000 0.752 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.725 4 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.725 34 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.725 44 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.725 55 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.725 75 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.725 93 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.725 94 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.725 122 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.725 142 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.725 151 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.725 170 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.725 219 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.725 236 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.725 237 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.725 271 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.725 319 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.725 345 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.725 4 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.725 34 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.725 44 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.725 55 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.725 75 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.725 93 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.725 94 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.725 122 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.725 142 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.725 151 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.725 170 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.725 219 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.725 236 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.725 237 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.725 271 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.725 319 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.725 345 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.689227938190015 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -14340.6892279382 Internal Pressure [bar] = -4582.1789190481 Used time = 1983.887 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 -------------------------- CELL| Volume [angstrom^3]: 4828.854 CELL| Vector a [angstrom]: 16.901 0.000 0.000 |a| = 16.901 CELL| Vector b [angstrom]: -0.000 16.905 0.000 |b| = 16.905 CELL| Vector c [angstrom]: 0.003 -0.000 16.901 |c| = 16.901 CELL| Angle (b,c), alpha [degree]: 90.001 CELL| Angle (a,c), beta [degree]: 89.991 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 9 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3234E-02 Volume (a.u.^3) 32586.7249 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 10 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1886E-01 Volume (a.u.^3) 32586.7249 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 11 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8731E-01 Volume (a.u.^3) 32586.7249 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 12 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5092 Volume (a.u.^3) 32586.7249 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 9 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 10 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 11 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 12 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.0 0.00005802 -14340.6804022051 -1.43E+04 2 OT LS 0.37E-01 5.7 -14340.6654332895 3 OT CG 0.37E-01 13.0 0.00005069 -14340.6774761154 2.93E-03 4 OT LS 0.86E-02 5.6 -14340.6743291043 5 OT CG 0.86E-02 12.9 0.00004931 -14340.6767737810 7.02E-04 6 OT LS 0.20E-02 5.6 -14340.6760652143 7 OT CG 0.20E-02 13.2 0.00004900 -14340.6766119618 1.62E-04 8 OT LS 0.46E-03 5.7 -14340.6764498633 9 OT CG 0.46E-03 13.1 0.00004893 -14340.6765747572 3.72E-05 10 OT LS 0.11E-03 5.6 -14340.6765375383 11 OT CG 0.11E-03 13.0 0.00004892 -14340.6765662050 8.55E-06 12 OT LS 0.24E-04 5.6 -14340.6765576522 13 OT CG 0.24E-04 13.1 0.00004891 -14340.6765642393 1.97E-06 14 OT LS 0.56E-05 5.6 -14340.6765622734 15 OT CG 0.56E-05 13.1 0.00004891 -14340.6765637874 4.52E-07 16 OT LS 0.13E-05 5.7 -14340.6765633356 17 OT CG 0.13E-05 13.2 0.00004891 -14340.6765636835 1.04E-07 18 OT LS 0.29E-06 5.6 -14340.6765635797 19 OT CG 0.29E-06 13.1 0.00004891 -14340.6765636597 2.39E-08 20 OT LS 0.68E-07 5.6 -14340.6765636358 21 OT CG 0.68E-07 13.2 0.00004891 -14340.6765636542 5.49E-09 22 OT LS 0.16E-07 5.6 -14340.6765636487 23 OT CG 0.16E-07 13.0 0.00004891 -14340.6765636529 1.26E-09 24 OT LS 0.36E-08 5.6 -14340.6765636517 25 OT CG 0.36E-08 13.2 0.00004891 -14340.6765636526 2.89E-10 26 OT LS 0.82E-09 5.7 -14340.6765636523 27 OT CG 0.82E-09 13.2 0.00004891 -14340.6765636526 6.73E-11 28 OT LS 0.19E-09 5.6 -14340.6765636525 29 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636525 1.64E-11 30 OT LS 0.46E-10 5.6 -14340.6765636525 31 OT CG 0.46E-10 13.1 0.00004891 -14340.6765636525 3.64E-12 32 OT LS 0.91E-10 5.6 -14340.6765636525 33 OT CG 0.91E-10 13.1 0.00004891 -14340.6765636525 9.09E-12 34 OT LS 0.26E-10 5.6 -14340.6765636525 35 OT CG 0.26E-10 13.1 0.00004891 -14340.6765636525 0.00E+00 36 OT LS 0.53E-10 5.7 -14340.6765636525 37 OT CG 0.53E-10 13.1 0.00004891 -14340.6765636525 3.64E-12 38 OT LS 0.11E-09 5.6 -14340.6765636525 39 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636525 9.09E-12 40 OT LS 0.21E-09 5.6 -14340.6765636525 41 OT CG 0.21E-09 13.1 0.00004891 -14340.6765636525 1.64E-11 42 OT LS 0.47E-10 5.6 -14340.6765636525 43 OT CG 0.47E-10 13.0 0.00004891 -14340.6765636525 3.64E-12 44 OT LS 0.94E-10 5.6 -14340.6765636525 45 OT CG 0.94E-10 13.2 0.00004891 -14340.6765636525 7.28E-12 46 OT LS 0.19E-09 5.7 -14340.6765636525 47 OT CG 0.19E-09 13.1 0.00004891 -14340.6765636525 1.64E-11 48 OT LS 0.45E-10 5.6 -14340.6765636525 49 OT CG 0.45E-10 13.1 0.00004891 -14340.6765636525 3.64E-12 50 OT LS 0.90E-10 5.6 -14340.6765636525 51 OT CG 0.90E-10 13.1 0.00004891 -14340.6765636525 7.28E-12 52 OT LS 0.18E-09 5.6 -14340.6765636525 53 OT CG 0.18E-09 13.1 0.00004891 -14340.6765636524 1.82E-11 54 OT LS 0.47E-10 5.6 -14340.6765636524 55 OT CG 0.47E-10 13.1 0.00004891 -14340.6765636524 1.82E-12 56 OT LS 0.95E-10 5.6 -14340.6765636524 57 OT CG 0.95E-10 13.1 0.00004891 -14340.6765636524 5.46E-12 58 OT LS 0.19E-09 5.6 -14340.6765636524 59 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636524 1.46E-11 60 OT LS 0.42E-10 5.6 -14340.6765636524 61 OT CG 0.42E-10 13.1 0.00004891 -14340.6765636524 3.64E-12 62 OT LS 0.85E-10 5.6 -14340.6765636524 63 OT CG 0.85E-10 13.0 0.00004891 -14340.6765636524 7.28E-12 64 OT LS 0.17E-09 5.6 -14340.6765636524 65 OT CG 0.17E-09 13.1 0.00004891 -14340.6765636524 1.46E-11 66 OT LS 0.42E-10 5.6 -14340.6765636524 67 OT CG 0.42E-10 13.1 0.00004891 -14340.6765636524 5.46E-12 68 OT LS 0.84E-10 5.6 -14340.6765636524 69 OT CG 0.84E-10 13.1 0.00004891 -14340.6765636524 5.46E-12 70 OT LS 0.17E-09 5.6 -14340.6765636524 71 OT CG 0.17E-09 13.0 0.00004891 -14340.6765636524 1.27E-11 72 OT LS 0.39E-10 5.6 -14340.6765636524 73 OT CG 0.39E-10 13.1 0.00004891 -14340.6765636524 1.82E-12 74 OT LS 0.77E-10 5.6 -14340.6765636524 75 OT CG 0.77E-10 13.1 0.00004891 -14340.6765636524 7.28E-12 76 OT LS 0.15E-09 5.9 -14340.6765636524 77 OT CG 0.15E-09 13.1 0.00004891 -14340.6765636524 1.46E-11 78 OT LS 0.38E-10 5.6 -14340.6765636523 79 OT CG 0.38E-10 13.1 0.00004891 -14340.6765636524 0.00E+00 80 OT LS 0.76E-10 5.6 -14340.6765636523 81 OT CG 0.76E-10 13.2 0.00004891 -14340.6765636523 7.28E-12 82 OT LS 0.15E-09 5.6 -14340.6765636523 83 OT CG 0.15E-09 13.0 0.00004891 -14340.6765636523 1.09E-11 84 OT LS 0.33E-10 5.6 -14340.6765636523 85 OT CG 0.33E-10 13.2 0.00004891 -14340.6765636523 3.64E-12 86 OT LS 0.67E-10 5.7 -14340.6765636523 87 OT CG 0.67E-10 13.1 0.00004891 -14340.6765636523 5.46E-12 88 OT LS 0.13E-09 5.6 -14340.6765636523 89 OT CG 0.13E-09 13.1 0.00004891 -14340.6765636523 1.27E-11 90 OT LS 0.28E-10 5.6 -14340.6765636523 91 OT CG 0.28E-10 13.0 0.00004891 -14340.6765636523 1.82E-12 92 OT LS 0.57E-10 5.6 -14340.6765636523 93 OT CG 0.57E-10 13.1 0.00004891 -14340.6765636523 5.46E-12 94 OT LS 0.11E-09 5.6 -14340.6765636523 95 OT CG 0.11E-09 13.3 0.00004891 -14340.6765636523 1.09E-11 96 OT LS 0.31E-10 5.7 -14340.6765636523 97 OT CG 0.31E-10 13.1 0.00004891 -14340.6765636523 -1.82E-12 98 OT LS 0.61E-10 5.6 -14340.6765636523 99 OT CG 0.61E-10 13.0 0.00004891 -14340.6765636523 7.28E-12 100 OT LS 0.36E-10 5.6 -14340.6765636523 101 OT CG 0.36E-10 13.1 0.00004891 -14340.6765636523 0.00E+00 102 OT LS 0.71E-10 5.6 -14340.6765636523 103 OT CG 0.71E-10 13.0 0.00004891 -14340.6765636523 1.09E-11 104 OT LS 0.14E-09 5.6 -14340.6765636523 105 OT CG 0.14E-09 13.3 0.00004891 -14340.6765636523 9.09E-12 106 OT LS 0.30E-10 5.6 -14340.6765636523 107 OT CG 0.30E-10 13.2 0.00004891 -14340.6765636523 1.82E-12 108 OT LS 0.59E-10 5.6 -14340.6765636523 109 OT CG 0.59E-10 13.1 0.00004891 -14340.6765636523 5.46E-12 110 OT LS 0.12E-09 5.5 -14340.6765636523 111 OT CG 0.12E-09 13.0 0.00004891 -14340.6765636523 1.09E-11 112 OT LS 0.27E-10 5.6 -14340.6765636522 113 OT CG 0.27E-10 13.1 0.00004891 -14340.6765636523 0.00E+00 114 OT LS 0.54E-10 5.6 -14340.6765636522 115 OT CG 0.54E-10 13.4 0.00004891 -14340.6765636522 3.64E-12 116 OT LS 0.11E-09 5.6 -14340.6765636522 117 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636522 1.09E-11 118 OT LS 0.28E-10 5.6 -14340.6765636522 119 OT CG 0.28E-10 13.0 0.00004891 -14340.6765636522 1.82E-12 120 OT LS 0.55E-10 5.6 -14340.6765636522 121 OT CG 0.55E-10 13.1 0.00004891 -14340.6765636522 1.82E-12 122 OT LS 0.11E-09 5.6 -14340.6765636522 123 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636522 1.27E-11 124 OT LS 0.22E-09 5.6 -14340.6765636522 125 OT CG 0.22E-09 13.3 0.00004891 -14340.6765636522 1.64E-11 126 OT LS 0.48E-10 5.6 -14340.6765636522 127 OT CG 0.48E-10 13.1 0.00004891 -14340.6765636522 5.46E-12 128 OT LS 0.97E-10 5.6 -14340.6765636522 129 OT CG 0.97E-10 13.1 0.00004891 -14340.6765636522 3.64E-12 130 OT LS 0.19E-09 5.6 -14340.6765636522 131 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636522 1.82E-11 132 OT LS 0.48E-10 5.6 -14340.6765636522 133 OT CG 0.48E-10 13.1 0.00004891 -14340.6765636522 3.64E-12 134 OT LS 0.95E-10 5.6 -14340.6765636522 135 OT CG 0.95E-10 13.3 0.00004891 -14340.6765636522 5.46E-12 136 OT LS 0.19E-09 5.5 -14340.6765636522 137 OT CG 0.19E-09 13.1 0.00004891 -14340.6765636522 1.64E-11 138 OT LS 0.41E-10 5.6 -14340.6765636521 139 OT CG 0.41E-10 13.0 0.00004891 -14340.6765636521 5.46E-12 140 OT LS 0.81E-10 5.6 -14340.6765636521 141 OT CG 0.81E-10 13.1 0.00004891 -14340.6765636521 7.28E-12 142 OT LS 0.16E-09 5.6 -14340.6765636521 143 OT CG 0.16E-09 13.1 0.00004891 -14340.6765636521 1.09E-11 144 OT LS 0.39E-10 5.7 -14340.6765636521 145 OT CG 0.39E-10 13.2 0.00004891 -14340.6765636521 3.64E-12 146 OT LS 0.77E-10 5.6 -14340.6765636521 147 OT CG 0.77E-10 13.1 0.00004891 -14340.6765636521 5.46E-12 148 OT LS 0.15E-09 5.6 -14340.6765636521 149 OT CG 0.15E-09 13.0 0.00004891 -14340.6765636521 1.46E-11 150 OT LS 0.35E-10 5.6 -14340.6765636521 151 OT CG 0.35E-10 14.3 0.00004891 -14340.6765636521 3.64E-12 152 OT LS 0.69E-10 5.6 -14340.6765636521 153 OT CG 0.69E-10 13.1 0.00004891 -14340.6765636521 5.46E-12 154 OT LS 0.14E-09 5.7 -14340.6765636521 155 OT CG 0.14E-09 13.1 0.00004891 -14340.6765636521 9.09E-12 156 OT LS 0.31E-10 5.6 -14340.6765636521 157 OT CG 0.31E-10 13.0 0.00004891 -14340.6765636521 1.82E-12 158 OT LS 0.61E-10 5.6 -14340.6765636521 159 OT CG 0.61E-10 13.1 0.00004891 -14340.6765636521 7.28E-12 160 OT LS 0.12E-09 5.5 -14340.6765636521 161 OT CG 0.12E-09 13.1 0.00004891 -14340.6765636521 9.09E-12 162 OT LS 0.28E-10 5.6 -14340.6765636521 163 OT CG 0.28E-10 13.1 0.00004891 -14340.6765636521 3.64E-12 164 OT LS 0.11E-09 5.6 -14340.6765636521 165 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636521 9.09E-12 166 OT LS 0.27E-10 5.6 -14340.6765636520 167 OT CG 0.27E-10 13.0 0.00004891 -14340.6765636521 1.82E-12 168 OT LS 0.55E-10 5.6 -14340.6765636521 169 OT CG 0.55E-10 13.0 0.00004891 -14340.6765636521 1.82E-12 170 OT LS 0.11E-09 5.5 -14340.6765636520 171 OT CG 0.11E-09 13.0 0.00004891 -14340.6765636520 1.09E-11 172 OT LS 0.29E-10 5.6 -14340.6765636520 173 OT CG 0.29E-10 13.2 0.00004891 -14340.6765636520 3.64E-12 174 OT LS 0.57E-10 5.6 -14340.6765636520 175 OT CG 0.57E-10 13.0 0.00004891 -14340.6765636520 1.82E-12 176 OT LS 0.11E-09 5.6 -14340.6765636520 177 OT CG 0.11E-09 13.1 0.00004891 -14340.6765636520 1.09E-11 178 OT LS 0.23E-09 5.6 -14340.6765636520 179 OT CG 0.23E-09 13.1 0.00004891 -14340.6765636520 2.00E-11 180 OT LS 0.55E-10 5.6 -14340.6765636520 181 OT CG 0.55E-10 13.1 0.00004891 -14340.6765636520 3.64E-12 182 OT LS 0.11E-09 5.6 -14340.6765636520 183 OT CG 0.11E-09 13.2 0.00004891 -14340.6765636520 9.09E-12 184 OT LS 0.22E-09 5.6 -14340.6765636520 185 OT CG 0.22E-09 13.2 0.00004891 -14340.6765636520 1.64E-11 186 OT LS 0.49E-10 5.6 -14340.6765636520 187 OT CG 0.49E-10 13.1 0.00004891 -14340.6765636520 5.46E-12 188 OT LS 0.97E-10 7.5 -14340.6765636520 189 OT CG 0.97E-10 13.0 0.00004891 -14340.6765636520 7.28E-12 190 OT LS 0.19E-09 5.6 -14340.6765636520 191 OT CG 0.19E-09 13.0 0.00004891 -14340.6765636519 1.46E-11 192 OT LS 0.45E-10 5.6 -14340.6765636519 193 OT CG 0.45E-10 13.7 0.00004891 -14340.6765636519 3.64E-12 194 OT LS 0.90E-10 5.6 -14340.6765636519 195 OT CG 0.90E-10 13.1 0.00004891 -14340.6765636519 7.28E-12 196 OT LS 0.18E-09 5.6 -14340.6765636519 197 OT CG 0.18E-09 13.0 0.00004891 -14340.6765636519 1.27E-11 198 OT LS 0.38E-10 5.6 -14340.6765636519 199 OT CG 0.38E-10 13.0 0.00004891 -14340.6765636519 5.46E-12 200 OT LS 0.76E-10 5.6 -14340.6765636519 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995133874 0.0004866126 Core density on regular grids: 3583.9999687464 -0.0000312536 Total charge density on r-space grids: 0.0004553590 Total charge density g-space grids: 0.0004553590 Overlap energy of the core charge distribution: 0.00003076457887 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7153.94268511824521 Hartree energy: 2737.08023619629876 Exchange-correlation energy: -2446.05729627863639 Dispersion energy: -3.52619429039893 DFT+U energy: 20.34842432277907 Total energy: -14340.67656365191397 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000151076 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.376683 5.376683 0.246635 0.000000 2 Cu 1 5.385567 5.385567 0.228865 -0.000000 3 Cu 1 5.383981 5.383981 0.232038 -0.000000 4 Cu 1 5.384797 5.384797 0.230406 -0.000000 5 O 2 3.231329 3.231329 -0.462657 0.000000 6 O 2 3.234103 3.234103 -0.468205 0.000000 7 Cu 1 5.382850 5.382850 0.234300 -0.000000 8 Cu 1 5.385479 5.385479 0.229042 -0.000000 9 Cu 1 5.383175 5.383175 0.233649 -0.000000 10 Cu 1 5.379055 5.379055 0.241890 -0.000000 11 O 2 3.233679 3.233679 -0.467357 0.000000 12 O 2 3.234837 3.234837 -0.469674 0.000000 13 Cu 1 5.382332 5.382332 0.235337 -0.000000 14 Cu 1 5.388220 5.388220 0.223559 -0.000000 15 Cu 1 5.384118 5.384118 0.231765 -0.000000 16 Cu 1 5.381248 5.381248 0.237504 -0.000000 17 O 2 3.234080 3.234080 -0.468161 0.000000 18 O 2 3.234449 3.234449 -0.468897 0.000000 19 Cu 1 5.381331 5.381331 0.237337 -0.000000 20 Cu 1 5.387990 5.387990 0.224020 -0.000000 21 Cu 1 5.379442 5.379442 0.241116 -0.000000 22 Cu 1 5.381163 5.381163 0.237674 -0.000000 23 O 2 3.232850 3.232850 -0.465699 0.000000 24 O 2 3.233670 3.233670 -0.467339 0.000000 25 Cu 1 5.386368 5.386368 0.227265 -0.000000 26 Cu 1 5.385978 5.385979 0.228043 -0.000000 27 Cu 1 5.384184 5.384184 0.231632 -0.000000 28 Cu 1 5.381092 5.381092 0.237816 0.000000 29 O 2 3.233653 3.233653 -0.467306 0.000000 30 O 2 3.231230 3.231230 -0.462459 0.000000 31 Cu 1 5.389338 5.389338 0.221324 -0.000000 32 Cu 1 5.383174 5.383174 0.233652 -0.000000 33 Cu 1 5.380563 5.380563 0.238874 -0.000000 34 Cu 1 5.383786 5.383786 0.232428 -0.000000 35 O 2 3.232299 3.232299 -0.464598 0.000000 36 O 2 3.231469 3.231469 -0.462939 0.000000 37 Cu 1 5.387990 5.387990 0.224020 0.000000 38 Cu 1 5.387325 5.387325 0.225349 -0.000000 39 Cu 1 5.377164 5.377164 0.245672 -0.000000 40 Cu 1 5.383889 5.383889 0.232222 -0.000000 41 O 2 3.231144 3.231144 -0.462288 0.000000 42 O 2 3.232396 3.232396 -0.464791 0.000000 43 Cu 1 5.387164 5.387164 0.225673 0.000000 44 Cu 1 5.387692 5.387692 0.224616 -0.000000 45 Cu 1 5.379829 5.379829 0.240343 -0.000000 46 Cu 1 5.383959 5.383959 0.232082 -0.000000 47 O 2 3.230980 3.230980 -0.461961 0.000000 48 O 2 3.232701 3.232701 -0.465402 0.000000 49 Cu 1 5.389202 5.389202 0.221596 -0.000000 50 Cu 1 5.383971 5.383971 0.232058 -0.000000 51 Cu 1 5.378796 5.378796 0.242408 -0.000000 52 Cu 1 5.384123 5.384123 0.231753 -0.000000 53 O 2 3.231397 3.231397 -0.462793 0.000000 54 O 2 3.235318 3.235318 -0.470635 0.000000 55 Cu 1 5.385289 5.385290 0.229421 -0.000000 56 Cu 1 5.383119 5.383119 0.233763 -0.000000 57 Cu 1 5.379654 5.379654 0.240693 -0.000000 58 Cu 1 5.387816 5.387816 0.224369 -0.000000 59 O 2 3.231781 3.231781 -0.463562 0.000000 60 O 2 3.234717 3.234717 -0.469434 0.000000 61 Cu 1 5.385544 5.385544 0.228912 -0.000000 62 Cu 1 5.385743 5.385743 0.228515 -0.000000 63 Cu 1 5.379491 5.379491 0.241018 -0.000000 64 Cu 1 5.383156 5.383156 0.233688 -0.000000 65 O 2 3.233810 3.233810 -0.467621 0.000000 66 O 2 3.234366 3.234366 -0.468732 0.000000 67 Cu 1 5.389147 5.389147 0.221707 -0.000000 68 Cu 1 5.388332 5.388332 0.223335 -0.000000 69 Cu 1 5.375143 5.375143 0.249715 -0.000000 70 Cu 1 5.387130 5.387130 0.225739 -0.000000 71 O 2 3.229121 3.229121 -0.458242 0.000000 72 O 2 3.230167 3.230167 -0.460334 0.000000 73 Cu 1 5.384847 5.384847 0.230305 0.000000 74 Cu 1 5.384807 5.384807 0.230387 0.000000 75 Cu 1 5.383600 5.383600 0.232800 -0.000000 76 Cu 1 5.384385 5.384385 0.231231 -0.000000 77 O 2 3.232385 3.232385 -0.464769 0.000000 78 O 2 3.233596 3.233596 -0.467192 0.000000 79 Cu 1 5.379707 5.379707 0.240587 0.000000 80 Cu 1 5.384021 5.384021 0.231958 -0.000000 81 Cu 1 5.386017 5.386017 0.227966 -0.000000 82 Cu 1 5.382690 5.382690 0.234620 -0.000000 83 O 2 3.234138 3.234138 -0.468277 0.000000 84 O 2 3.235748 3.235748 -0.471495 0.000000 85 Cu 1 5.381302 5.381302 0.237395 -0.000000 86 Cu 1 5.386114 5.386114 0.227772 -0.000000 87 Cu 1 5.380782 5.380782 0.238437 -0.000000 88 Cu 1 5.382153 5.382153 0.235695 -0.000000 89 O 2 3.235224 3.235224 -0.470448 0.000000 90 O 2 3.233918 3.233917 -0.467835 0.000000 91 Cu 1 5.379583 5.379583 0.240835 -0.000000 92 Cu 1 5.386245 5.386245 0.227510 -0.000000 93 Cu 1 5.383538 5.383538 0.232925 -0.000000 94 Cu 1 5.383381 5.383381 0.233238 0.000000 95 O 2 3.234797 3.234797 -0.469594 0.000000 96 O 2 3.230488 3.230487 -0.460975 0.000000 97 Cu 1 5.379638 5.379638 0.240725 0.000000 98 Cu 1 5.385987 5.385987 0.228026 0.000000 99 Cu 1 5.385233 5.385233 0.229534 -0.000000 100 Cu 1 5.384240 5.384240 0.231520 -0.000000 101 O 2 3.232787 3.232787 -0.465575 0.000000 102 O 2 3.231664 3.231664 -0.463328 0.000000 103 Cu 1 5.385751 5.385751 0.228499 -0.000000 104 Cu 1 5.386241 5.386241 0.227518 -0.000000 105 Cu 1 5.383652 5.383652 0.232697 -0.000000 106 Cu 1 5.383859 5.383859 0.232283 -0.000000 107 O 2 3.233378 3.233378 -0.466756 -0.000000 108 O 2 3.231806 3.231806 -0.463611 0.000000 109 Cu 1 5.383415 5.383415 0.233171 0.000000 110 Cu 1 5.382257 5.382257 0.235485 0.000000 111 Cu 1 5.381862 5.381862 0.236277 -0.000000 112 Cu 1 5.383721 5.383721 0.232557 -0.000000 113 O 2 3.234028 3.234028 -0.468056 0.000000 114 O 2 3.232586 3.232586 -0.465173 0.000000 115 Cu 1 5.379970 5.379970 0.240060 -0.000000 116 Cu 1 5.384084 5.384083 0.231833 0.000000 117 Cu 1 5.382731 5.382732 0.234537 -0.000000 118 Cu 1 5.384235 5.384235 0.231530 -0.000000 119 O 2 3.234266 3.234266 -0.468532 0.000000 120 O 2 3.233790 3.233790 -0.467580 0.000000 121 Cu 1 5.387238 5.387238 0.225524 0.000000 122 Cu 1 5.383099 5.383099 0.233802 -0.000000 123 Cu 1 5.382760 5.382760 0.234479 -0.000000 124 Cu 1 5.382733 5.382733 0.234535 0.000000 125 O 2 3.232996 3.232996 -0.465992 -0.000000 126 O 2 3.230254 3.230254 -0.460508 0.000000 127 Cu 1 5.384540 5.384540 0.230921 0.000000 128 Cu 1 5.382786 5.382786 0.234428 -0.000000 129 Cu 1 5.384433 5.384433 0.231133 -0.000000 130 Cu 1 5.384876 5.384876 0.230247 0.000000 131 O 2 3.232747 3.232747 -0.465493 0.000000 132 O 2 3.233384 3.233384 -0.466767 0.000000 133 Cu 1 5.385094 5.385094 0.229812 -0.000000 134 Cu 1 5.381258 5.381258 0.237484 -0.000000 135 Cu 1 5.387048 5.387048 0.225904 -0.000000 136 Cu 1 5.382033 5.382033 0.235933 0.000000 137 O 2 3.235288 3.235288 -0.470576 0.000000 138 O 2 3.233999 3.233999 -0.467997 0.000000 139 Cu 1 5.383407 5.383407 0.233185 -0.000000 140 Cu 1 5.385047 5.385047 0.229906 0.000000 141 Cu 1 5.382724 5.382724 0.234552 -0.000000 142 Cu 1 5.386077 5.386077 0.227846 0.000000 143 O 2 3.234563 3.234562 -0.469125 0.000000 144 O 2 3.230662 3.230662 -0.461324 0.000000 145 Cu 1 5.384988 5.384988 0.230024 0.000000 146 Cu 1 5.382161 5.382161 0.235678 0.000000 147 Cu 1 5.382353 5.382353 0.235295 -0.000000 148 Cu 1 5.383038 5.383038 0.233923 0.000000 149 O 2 3.233772 3.233772 -0.467544 0.000000 150 O 2 3.233285 3.233285 -0.466569 0.000000 151 Cu 1 5.381910 5.381910 0.236180 0.000000 152 Cu 1 5.378147 5.378147 0.243706 -0.000000 153 Cu 1 5.386114 5.386114 0.227771 0.000000 154 Cu 1 5.386962 5.386962 0.226076 -0.000000 155 O 2 3.235422 3.235422 -0.470844 0.000000 156 O 2 3.233657 3.233657 -0.467314 0.000000 157 Cu 1 5.382422 5.382422 0.235156 -0.000000 158 Cu 1 5.382258 5.382258 0.235483 0.000000 159 Cu 1 5.380233 5.380233 0.239534 -0.000000 160 Cu 1 5.382916 5.382916 0.234167 0.000000 161 O 2 3.235914 3.235914 -0.471828 -0.000000 162 O 2 3.235898 3.235898 -0.471796 0.000000 163 Cu 1 5.388374 5.388374 0.223252 0.000000 164 Cu 1 5.383424 5.383424 0.233151 0.000000 165 Cu 1 5.379443 5.379443 0.241113 -0.000000 166 Cu 1 5.383284 5.383284 0.233433 0.000000 167 O 2 3.234030 3.234030 -0.468060 0.000000 168 O 2 3.233304 3.233304 -0.466607 0.000000 169 Cu 1 5.381890 5.381890 0.236219 0.000000 170 Cu 1 5.387240 5.387240 0.225520 0.000000 171 Cu 1 5.379179 5.379179 0.241643 -0.000000 172 Cu 1 5.384343 5.384343 0.231314 -0.000000 173 O 2 3.233569 3.233569 -0.467137 0.000000 174 O 2 3.232703 3.232703 -0.465407 0.000000 175 Cu 1 5.380397 5.380397 0.239206 -0.000000 176 Cu 1 5.387107 5.387107 0.225787 -0.000000 177 Cu 1 5.387189 5.387189 0.225621 -0.000000 178 Cu 1 5.389439 5.389439 0.221122 0.000000 179 O 2 3.234793 3.234793 -0.469586 0.000000 180 O 2 3.230170 3.230170 -0.460340 0.000000 181 Cu 1 5.384757 5.384757 0.230487 0.000000 182 Cu 1 5.385857 5.385857 0.228286 0.000000 183 Cu 1 5.385437 5.385437 0.229126 -0.000000 184 Cu 1 5.382150 5.382150 0.235700 -0.000000 185 O 2 3.234498 3.234498 -0.468996 0.000000 186 O 2 3.233004 3.233004 -0.466009 -0.000000 187 Cu 1 5.383197 5.383197 0.233605 -0.000000 188 Cu 1 5.387450 5.387450 0.225101 0.000000 189 Cu 1 5.378835 5.378835 0.242331 -0.000000 190 Cu 1 5.383901 5.383901 0.232197 -0.000000 191 O 2 3.234504 3.234504 -0.469007 0.000000 192 O 2 3.232197 3.232197 -0.464395 0.000000 193 Cu 1 5.384503 5.384503 0.230994 -0.000000 194 Cu 1 5.385743 5.385743 0.228513 -0.000000 195 Cu 1 5.383686 5.383686 0.232628 0.000000 196 Cu 1 5.385578 5.385578 0.228844 -0.000000 197 O 2 3.230040 3.230040 -0.460081 0.000000 198 O 2 3.231504 3.231504 -0.463008 0.000000 199 Cu 1 5.381497 5.381497 0.237006 0.000000 200 Cu 1 5.390488 5.390488 0.219025 -0.000000 201 Cu 1 5.382328 5.382328 0.235343 -0.000000 202 Cu 1 5.380737 5.380737 0.238525 -0.000000 203 O 2 3.227779 3.227779 -0.455558 0.000000 204 O 2 3.233995 3.233995 -0.467990 0.000000 205 Cu 1 5.387254 5.387254 0.225492 -0.000000 206 Cu 1 5.386110 5.386110 0.227781 -0.000000 207 Cu 1 5.385354 5.385355 0.229291 -0.000000 208 Cu 1 5.383262 5.383262 0.233476 -0.000000 209 O 2 3.229743 3.229743 -0.459486 0.000000 210 O 2 3.232952 3.232952 -0.465904 0.000000 211 Cu 1 5.384845 5.384846 0.230309 -0.000000 212 Cu 1 5.385511 5.385511 0.228979 0.000000 213 Cu 1 5.381167 5.381167 0.237667 -0.000000 214 Cu 1 5.382792 5.382792 0.234417 -0.000000 215 O 2 3.231878 3.231877 -0.463755 0.000000 216 O 2 3.231182 3.231182 -0.462365 0.000000 217 Cu 1 5.383189 5.383189 0.233622 -0.000000 218 Cu 1 5.385263 5.385263 0.229473 -0.000000 219 Cu 1 5.384412 5.384412 0.231176 -0.000000 220 Cu 1 5.384957 5.384957 0.230085 0.000000 221 O 2 3.229908 3.229907 -0.459815 0.000000 222 O 2 3.233874 3.233874 -0.467749 0.000000 223 Cu 1 5.384663 5.384663 0.230675 0.000000 224 Cu 1 5.382078 5.382078 0.235845 -0.000000 225 Cu 1 5.383297 5.383297 0.233406 -0.000000 226 Cu 1 5.381483 5.381483 0.237035 -0.000000 227 O 2 3.233687 3.233687 -0.467373 0.000000 228 O 2 3.234824 3.234824 -0.469648 0.000000 229 Cu 1 5.379868 5.379868 0.240265 0.000000 230 Cu 1 5.386876 5.386876 0.226249 0.000000 231 Cu 1 5.380349 5.380349 0.239302 -0.000000 232 Cu 1 5.383492 5.383492 0.233015 -0.000000 233 O 2 3.231181 3.231181 -0.462361 0.000000 234 O 2 3.233653 3.233652 -0.467305 0.000000 235 Cu 1 5.378928 5.378928 0.242145 0.000000 236 Cu 1 5.383747 5.383747 0.232507 0.000000 237 Cu 1 5.382424 5.382424 0.235153 -0.000000 238 Cu 1 5.384589 5.384589 0.230823 0.000000 239 O 2 3.231026 3.231026 -0.462052 0.000000 240 O 2 3.231807 3.231807 -0.463613 0.000000 241 Cu 1 5.381782 5.381782 0.236436 -0.000000 242 Cu 1 5.381454 5.381454 0.237093 0.000000 243 Cu 1 5.384077 5.384077 0.231846 -0.000000 244 Cu 1 5.384618 5.384618 0.230765 0.000000 245 O 2 3.230075 3.230075 -0.460150 0.000000 246 O 2 3.235546 3.235546 -0.471091 0.000000 247 Cu 1 5.381706 5.381706 0.236587 -0.000000 248 Cu 1 5.383006 5.383006 0.233989 -0.000000 249 Cu 1 5.381301 5.381301 0.237397 -0.000000 250 Cu 1 5.384541 5.384541 0.230918 -0.000000 251 O 2 3.233804 3.233804 -0.467609 0.000000 252 O 2 3.232590 3.232590 -0.465180 0.000000 253 Cu 1 5.383916 5.383916 0.232169 0.000000 254 Cu 1 5.382810 5.382810 0.234381 -0.000000 255 Cu 1 5.376577 5.376577 0.246845 -0.000000 256 Cu 1 5.385406 5.385406 0.229188 0.000000 257 O 2 3.233082 3.233082 -0.466164 0.000000 258 O 2 3.234257 3.234257 -0.468514 0.000000 259 Cu 1 5.385097 5.385097 0.229806 -0.000000 260 Cu 1 5.383955 5.383955 0.232090 0.000000 261 Cu 1 5.379733 5.379733 0.240533 -0.000000 262 Cu 1 5.381697 5.381697 0.236605 -0.000000 263 O 2 3.232952 3.232952 -0.465904 0.000000 264 O 2 3.234444 3.234444 -0.468889 0.000000 265 Cu 1 5.385152 5.385152 0.229696 -0.000000 266 Cu 1 5.390108 5.390108 0.219784 -0.000000 267 Cu 1 5.386231 5.386231 0.227537 -0.000000 268 Cu 1 5.377353 5.377353 0.245295 -0.000000 269 O 2 3.231829 3.231829 -0.463659 0.000000 270 O 2 3.230306 3.230306 -0.460612 0.000000 271 Cu 1 5.385738 5.385738 0.228523 -0.000000 272 Cu 1 5.394024 5.394024 0.211953 -0.000000 273 Cu 1 5.385414 5.385414 0.229172 -0.000000 274 Cu 1 5.384922 5.384922 0.230157 -0.000000 275 O 2 3.230970 3.230970 -0.461941 0.000000 276 O 2 3.229103 3.229103 -0.458206 0.000000 277 Cu 1 5.386597 5.386597 0.226805 -0.000000 278 Cu 1 5.383371 5.383371 0.233258 0.000000 279 Cu 1 5.385522 5.385522 0.228957 -0.000000 280 Cu 1 5.381169 5.381169 0.237661 -0.000000 281 O 2 3.231259 3.231259 -0.462518 0.000000 282 O 2 3.230506 3.230505 -0.461011 0.000000 283 Cu 1 5.383177 5.383177 0.233645 -0.000000 284 Cu 1 5.390137 5.390137 0.219727 0.000000 285 Cu 1 5.385044 5.385044 0.229912 -0.000000 286 Cu 1 5.380865 5.380865 0.238270 -0.000000 287 O 2 3.232289 3.232289 -0.464579 0.000000 288 O 2 3.230997 3.230997 -0.461994 0.000000 289 Cu 1 5.379152 5.379152 0.241695 0.000000 290 Cu 1 5.380446 5.380446 0.239108 -0.000000 291 Cu 1 5.387211 5.387211 0.225578 -0.000000 292 Cu 1 5.382859 5.382859 0.234282 -0.000000 293 O 2 3.231019 3.231019 -0.462039 0.000000 294 O 2 3.233733 3.233733 -0.467465 0.000000 295 Cu 1 5.383106 5.383106 0.233788 -0.000000 296 Cu 1 5.383792 5.383792 0.232415 0.000000 297 Cu 1 5.386063 5.386063 0.227874 -0.000000 298 Cu 1 5.384436 5.384436 0.231128 -0.000000 299 O 2 3.233447 3.233447 -0.466894 0.000000 300 O 2 3.234567 3.234567 -0.469134 -0.000000 301 Cu 1 5.384161 5.384161 0.231678 -0.000000 302 Cu 1 5.383923 5.383923 0.232154 0.000000 303 Cu 1 5.382236 5.382236 0.235528 -0.000000 304 Cu 1 5.380740 5.380740 0.238519 -0.000000 305 O 2 3.232147 3.232147 -0.464294 0.000000 306 O 2 3.235410 3.235410 -0.470821 0.000000 307 Cu 1 5.379800 5.379801 0.240399 -0.000000 308 Cu 1 5.384009 5.384009 0.231981 -0.000000 309 Cu 1 5.386534 5.386534 0.226931 -0.000000 310 Cu 1 5.384545 5.384545 0.230910 -0.000000 311 O 2 3.232172 3.232171 -0.464343 0.000000 312 O 2 3.234672 3.234672 -0.469344 -0.000000 313 Cu 1 5.387925 5.387925 0.224150 0.000000 314 Cu 1 5.383137 5.383137 0.233727 0.000000 315 Cu 1 5.383302 5.383302 0.233396 -0.000000 316 Cu 1 5.387947 5.387947 0.224106 -0.000000 317 O 2 3.233794 3.233794 -0.467589 0.000000 318 O 2 3.231974 3.231974 -0.463949 0.000000 319 Cu 1 5.386023 5.386023 0.227955 -0.000000 320 Cu 1 5.384870 5.384870 0.230260 -0.000000 321 Cu 1 5.380217 5.380217 0.239566 -0.000000 322 Cu 1 5.381978 5.381979 0.236043 -0.000000 323 O 2 3.233012 3.233012 -0.466025 0.000000 324 O 2 3.231774 3.231774 -0.463548 0.000000 325 Cu 1 5.383300 5.383300 0.233399 -0.000000 326 Cu 1 5.385078 5.385078 0.229844 -0.000000 327 Cu 1 5.380305 5.380305 0.239390 -0.000000 328 Cu 1 5.384621 5.384621 0.230758 -0.000000 329 O 2 3.233556 3.233556 -0.467113 0.000000 330 O 2 3.231451 3.231451 -0.462902 0.000000 331 Cu 1 5.385616 5.385616 0.228767 0.000000 332 Cu 1 5.385734 5.385734 0.228532 -0.000000 333 Cu 1 5.385691 5.385691 0.228618 -0.000000 334 Cu 1 5.382092 5.382092 0.235816 -0.000000 335 O 2 3.231604 3.231604 -0.463208 -0.000000 336 O 2 3.231956 3.231956 -0.463913 0.000000 337 Cu 1 5.384175 5.384175 0.231651 0.000000 338 Cu 1 5.381040 5.381040 0.237920 0.000000 339 Cu 1 5.379655 5.379655 0.240690 -0.000000 340 Cu 1 5.382696 5.382696 0.234609 -0.000000 341 O 2 3.232675 3.232675 -0.465350 0.000000 342 O 2 3.233531 3.233531 -0.467061 0.000000 343 Cu 1 5.383393 5.383393 0.233214 0.000000 344 Cu 1 5.382541 5.382541 0.234917 0.000000 345 Cu 1 5.381844 5.381844 0.236311 -0.000000 346 Cu 1 5.381635 5.381635 0.236731 0.000000 347 O 2 3.233337 3.233337 -0.466675 0.000000 348 O 2 3.234401 3.234401 -0.468802 0.000000 349 Cu 1 5.382822 5.382822 0.234356 0.000000 350 Cu 1 5.379749 5.379749 0.240503 0.000000 351 Cu 1 5.382625 5.382625 0.234751 -0.000000 352 Cu 1 5.381695 5.381695 0.236609 0.000000 353 O 2 3.236320 3.236320 -0.472641 -0.000000 354 O 2 3.232690 3.232690 -0.465380 0.000000 355 Cu 1 5.385725 5.385725 0.228550 -0.000000 356 Cu 1 5.382135 5.382135 0.235730 -0.000000 357 Cu 1 5.377405 5.377405 0.245191 0.000000 358 Cu 1 5.384580 5.384580 0.230840 -0.000000 359 O 2 3.233449 3.233449 -0.466898 0.000000 360 O 2 3.234188 3.234188 -0.468376 0.000000 361 Cu 1 5.382678 5.382678 0.234644 -0.000000 362 Cu 1 5.386559 5.386559 0.226881 -0.000000 363 Cu 1 5.384743 5.384743 0.230514 -0.000000 364 Cu 1 5.381518 5.381518 0.236964 0.000000 365 O 2 3.232983 3.232983 -0.465965 0.000000 366 O 2 3.232280 3.232280 -0.464561 0.000000 367 Cu 1 5.380344 5.380344 0.239312 0.000000 368 Cu 1 5.382333 5.382333 0.235335 0.000000 369 Cu 1 5.381574 5.381574 0.236852 0.000000 370 Cu 1 5.379073 5.379073 0.241854 -0.000000 371 O 2 3.235280 3.235280 -0.470561 0.000000 372 O 2 3.234612 3.234612 -0.469225 0.000000 373 Cu 1 5.378015 5.378015 0.243970 -0.000000 374 Cu 1 5.385409 5.385409 0.229183 0.000000 375 Cu 1 5.383250 5.383250 0.233499 0.000000 376 Cu 1 5.379507 5.379507 0.240986 -0.000000 377 O 2 3.233480 3.233480 -0.466960 0.000000 378 O 2 3.234282 3.234281 -0.468563 0.000000 379 Cu 1 5.381207 5.381207 0.237586 -0.000000 380 Cu 1 5.383953 5.383953 0.232095 0.000000 381 Cu 1 5.382845 5.382845 0.234310 -0.000000 382 Cu 1 5.379068 5.379068 0.241863 -0.000000 383 O 2 3.233380 3.233380 -0.466760 0.000000 384 O 2 3.231237 3.231237 -0.462473 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.686 5.686 0.000 -0.373 2 Cu 1 11.000 5.689 5.689 -0.000 -0.377 3 Cu 1 11.000 5.688 5.688 -0.000 -0.376 4 Cu 1 11.000 5.688 5.688 -0.000 -0.375 5 O 2 6.000 2.624 2.624 0.000 0.753 6 O 2 6.000 2.624 2.624 0.000 0.752 7 Cu 1 11.000 5.689 5.689 -0.000 -0.377 8 Cu 1 11.000 5.688 5.688 -0.000 -0.376 9 Cu 1 11.000 5.688 5.688 -0.000 -0.377 10 Cu 1 11.000 5.687 5.687 0.000 -0.374 11 O 2 6.000 2.624 2.624 0.000 0.752 12 O 2 6.000 2.624 2.624 0.000 0.751 13 Cu 1 11.000 5.688 5.688 0.000 -0.377 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.377 17 O 2 6.000 2.624 2.624 0.000 0.751 18 O 2 6.000 2.624 2.624 0.000 0.751 19 Cu 1 11.000 5.689 5.689 0.000 -0.379 20 Cu 1 11.000 5.689 5.689 0.000 -0.379 21 Cu 1 11.000 5.687 5.687 0.000 -0.374 22 Cu 1 11.000 5.687 5.687 0.000 -0.375 23 O 2 6.000 2.624 2.624 0.000 0.752 24 O 2 6.000 2.624 2.624 0.000 0.752 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.688 5.688 -0.000 -0.376 27 Cu 1 11.000 5.688 5.688 -0.000 -0.377 28 Cu 1 11.000 5.686 5.686 0.000 -0.372 29 O 2 6.000 2.624 2.624 0.000 0.752 30 O 2 6.000 2.623 2.623 -0.000 0.754 31 Cu 1 11.000 5.687 5.687 -0.000 -0.375 32 Cu 1 11.000 5.688 5.688 -0.000 -0.377 33 Cu 1 11.000 5.688 5.688 -0.000 -0.377 34 Cu 1 11.000 5.687 5.687 -0.000 -0.374 35 O 2 6.000 2.624 2.624 -0.000 0.753 36 O 2 6.000 2.623 2.623 -0.000 0.754 37 Cu 1 11.000 5.688 5.688 -0.000 -0.376 38 Cu 1 11.000 5.688 5.688 -0.000 -0.377 39 Cu 1 11.000 5.687 5.687 -0.000 -0.374 40 Cu 1 11.000 5.688 5.688 -0.000 -0.376 41 O 2 6.000 2.623 2.623 0.000 0.753 42 O 2 6.000 2.624 2.624 0.000 0.752 43 Cu 1 11.000 5.689 5.689 -0.000 -0.377 44 Cu 1 11.000 5.688 5.688 -0.000 -0.377 45 Cu 1 11.000 5.688 5.688 0.000 -0.376 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.624 2.624 0.000 0.753 48 O 2 6.000 2.624 2.624 0.000 0.752 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.688 5.688 -0.000 -0.375 51 Cu 1 11.000 5.688 5.688 -0.000 -0.376 52 Cu 1 11.000 5.688 5.688 -0.000 -0.376 53 O 2 6.000 2.623 2.623 0.000 0.753 54 O 2 6.000 2.624 2.624 0.000 0.751 55 Cu 1 11.000 5.688 5.688 -0.000 -0.376 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.378 59 O 2 6.000 2.624 2.624 -0.000 0.753 60 O 2 6.000 2.624 2.624 -0.000 0.752 61 Cu 1 11.000 5.689 5.689 -0.000 -0.377 62 Cu 1 11.000 5.688 5.688 -0.000 -0.377 63 Cu 1 11.000 5.688 5.688 -0.000 -0.376 64 Cu 1 11.000 5.688 5.688 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.752 66 O 2 6.000 2.624 2.624 -0.000 0.752 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.689 5.689 -0.000 -0.378 69 Cu 1 11.000 5.686 5.686 0.000 -0.372 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.624 2.624 -0.000 0.753 72 O 2 6.000 2.623 2.623 -0.000 0.753 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.377 75 Cu 1 11.000 5.689 5.689 -0.000 -0.377 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.624 2.624 0.000 0.752 78 O 2 6.000 2.624 2.624 -0.000 0.752 79 Cu 1 11.000 5.689 5.689 -0.000 -0.378 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.377 82 Cu 1 11.000 5.688 5.688 -0.000 -0.377 83 O 2 6.000 2.624 2.624 0.000 0.751 84 O 2 6.000 2.624 2.624 -0.000 0.751 85 Cu 1 11.000 5.688 5.688 0.000 -0.376 86 Cu 1 11.000 5.687 5.687 -0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.376 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.624 2.624 0.000 0.752 90 O 2 6.000 2.624 2.624 0.000 0.752 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.685 5.685 -0.000 -0.371 93 Cu 1 11.000 5.688 5.688 -0.000 -0.375 94 Cu 1 11.000 5.687 5.687 0.000 -0.375 95 O 2 6.000 2.624 2.624 0.000 0.751 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.687 5.687 0.000 -0.374 98 Cu 1 11.000 5.685 5.685 0.000 -0.371 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.688 5.688 -0.000 -0.375 101 O 2 6.000 2.624 2.624 -0.000 0.752 102 O 2 6.000 2.624 2.624 0.000 0.752 103 Cu 1 11.000 5.688 5.688 -0.000 -0.376 104 Cu 1 11.000 5.689 5.689 -0.000 -0.377 105 Cu 1 11.000 5.689 5.689 -0.000 -0.377 106 Cu 1 11.000 5.689 5.689 0.000 -0.377 107 O 2 6.000 2.623 2.623 -0.000 0.753 108 O 2 6.000 2.623 2.623 -0.000 0.753 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.687 5.687 0.000 -0.374 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.687 5.687 -0.000 -0.375 113 O 2 6.000 2.624 2.624 0.000 0.752 114 O 2 6.000 2.624 2.624 -0.000 0.753 115 Cu 1 11.000 5.688 5.688 0.000 -0.375 116 Cu 1 11.000 5.687 5.687 -0.000 -0.374 117 Cu 1 11.000 5.688 5.688 0.000 -0.375 118 Cu 1 11.000 5.688 5.688 -0.000 -0.376 119 O 2 6.000 2.624 2.624 -0.000 0.753 120 O 2 6.000 2.624 2.624 0.000 0.752 121 Cu 1 11.000 5.688 5.688 0.000 -0.376 122 Cu 1 11.000 5.687 5.687 0.000 -0.374 123 Cu 1 11.000 5.688 5.688 0.000 -0.375 124 Cu 1 11.000 5.684 5.684 0.000 -0.368 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.688 5.688 0.000 -0.375 128 Cu 1 11.000 5.689 5.689 -0.000 -0.377 129 Cu 1 11.000 5.688 5.688 -0.000 -0.376 130 Cu 1 11.000 5.688 5.688 -0.000 -0.377 131 O 2 6.000 2.624 2.624 0.000 0.752 132 O 2 6.000 2.624 2.624 -0.000 0.752 133 Cu 1 11.000 5.687 5.687 -0.000 -0.374 134 Cu 1 11.000 5.688 5.688 0.000 -0.377 135 Cu 1 11.000 5.688 5.688 0.000 -0.377 136 Cu 1 11.000 5.688 5.688 0.000 -0.376 137 O 2 6.000 2.625 2.625 0.000 0.751 138 O 2 6.000 2.624 2.624 0.000 0.752 139 Cu 1 11.000 5.687 5.687 0.000 -0.374 140 Cu 1 11.000 5.687 5.687 0.000 -0.374 141 Cu 1 11.000 5.686 5.686 0.000 -0.371 142 Cu 1 11.000 5.687 5.687 -0.000 -0.375 143 O 2 6.000 2.624 2.624 0.000 0.752 144 O 2 6.000 2.623 2.623 0.000 0.754 145 Cu 1 11.000 5.688 5.688 0.000 -0.376 146 Cu 1 11.000 5.688 5.688 -0.000 -0.376 147 Cu 1 11.000 5.688 5.688 0.000 -0.375 148 Cu 1 11.000 5.686 5.686 0.000 -0.371 149 O 2 6.000 2.625 2.625 0.000 0.751 150 O 2 6.000 2.624 2.624 0.000 0.752 151 Cu 1 11.000 5.687 5.687 0.000 -0.374 152 Cu 1 11.000 5.686 5.686 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.377 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.625 2.625 -0.000 0.751 156 O 2 6.000 2.624 2.624 -0.000 0.752 157 Cu 1 11.000 5.687 5.687 -0.000 -0.374 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.687 5.687 0.000 -0.373 160 Cu 1 11.000 5.690 5.690 -0.000 -0.379 161 O 2 6.000 2.624 2.624 -0.000 0.752 162 O 2 6.000 2.625 2.625 0.000 0.750 163 Cu 1 11.000 5.688 5.688 0.000 -0.377 164 Cu 1 11.000 5.687 5.687 -0.000 -0.375 165 Cu 1 11.000 5.685 5.685 0.000 -0.371 166 Cu 1 11.000 5.687 5.687 -0.000 -0.374 167 O 2 6.000 2.624 2.624 0.000 0.751 168 O 2 6.000 2.624 2.624 0.000 0.751 169 Cu 1 11.000 5.688 5.688 0.000 -0.377 170 Cu 1 11.000 5.688 5.688 -0.000 -0.377 171 Cu 1 11.000 5.688 5.688 0.000 -0.375 172 Cu 1 11.000 5.689 5.689 -0.000 -0.377 173 O 2 6.000 2.624 2.624 0.000 0.752 174 O 2 6.000 2.624 2.624 0.000 0.751 175 Cu 1 11.000 5.688 5.688 -0.000 -0.376 176 Cu 1 11.000 5.689 5.689 -0.000 -0.378 177 Cu 1 11.000 5.690 5.690 -0.000 -0.381 178 Cu 1 11.000 5.689 5.689 -0.000 -0.379 179 O 2 6.000 2.624 2.624 -0.000 0.752 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.377 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.379 185 O 2 6.000 2.624 2.624 -0.000 0.753 186 O 2 6.000 2.624 2.624 -0.000 0.752 187 Cu 1 11.000 5.689 5.689 -0.000 -0.377 188 Cu 1 11.000 5.687 5.687 -0.000 -0.374 189 Cu 1 11.000 5.687 5.687 0.000 -0.373 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.624 2.624 -0.000 0.751 192 O 2 6.000 2.624 2.624 0.000 0.752 193 Cu 1 11.000 5.688 5.688 0.000 -0.376 194 Cu 1 11.000 5.689 5.689 -0.000 -0.377 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.377 197 O 2 6.000 2.623 2.623 0.000 0.753 198 O 2 6.000 2.623 2.623 0.000 0.753 199 Cu 1 11.000 5.688 5.688 -0.000 -0.377 200 Cu 1 11.000 5.689 5.689 -0.000 -0.379 201 Cu 1 11.000 5.689 5.689 -0.000 -0.377 202 Cu 1 11.000 5.688 5.688 0.000 -0.375 203 O 2 6.000 2.622 2.622 0.000 0.755 204 O 2 6.000 2.625 2.625 0.000 0.750 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.373 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.377 209 O 2 6.000 2.624 2.624 0.000 0.753 210 O 2 6.000 2.624 2.624 0.000 0.751 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.684 5.684 0.000 -0.369 213 Cu 1 11.000 5.687 5.687 -0.000 -0.374 214 Cu 1 11.000 5.688 5.688 -0.000 -0.376 215 O 2 6.000 2.624 2.624 0.000 0.753 216 O 2 6.000 2.624 2.624 0.000 0.752 217 Cu 1 11.000 5.688 5.688 0.000 -0.376 218 Cu 1 11.000 5.690 5.690 -0.000 -0.379 219 Cu 1 11.000 5.688 5.688 -0.000 -0.376 220 Cu 1 11.000 5.689 5.689 -0.000 -0.377 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.624 2.624 0.000 0.752 223 Cu 1 11.000 5.689 5.689 -0.000 -0.377 224 Cu 1 11.000 5.688 5.688 0.000 -0.376 225 Cu 1 11.000 5.689 5.689 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.376 227 O 2 6.000 2.624 2.624 -0.000 0.752 228 O 2 6.000 2.625 2.625 0.000 0.751 229 Cu 1 11.000 5.688 5.688 -0.000 -0.376 230 Cu 1 11.000 5.688 5.688 -0.000 -0.376 231 Cu 1 11.000 5.687 5.687 0.000 -0.375 232 Cu 1 11.000 5.688 5.688 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.753 234 O 2 6.000 2.624 2.624 0.000 0.752 235 Cu 1 11.000 5.686 5.686 0.000 -0.372 236 Cu 1 11.000 5.687 5.687 0.000 -0.373 237 Cu 1 11.000 5.687 5.687 0.000 -0.374 238 Cu 1 11.000 5.687 5.687 0.000 -0.375 239 O 2 6.000 2.624 2.624 0.000 0.753 240 O 2 6.000 2.624 2.624 0.000 0.753 241 Cu 1 11.000 5.688 5.688 0.000 -0.375 242 Cu 1 11.000 5.689 5.689 -0.000 -0.379 243 Cu 1 11.000 5.688 5.688 0.000 -0.376 244 Cu 1 11.000 5.689 5.689 -0.000 -0.377 245 O 2 6.000 2.623 2.623 0.000 0.753 246 O 2 6.000 2.624 2.624 0.000 0.751 247 Cu 1 11.000 5.688 5.688 -0.000 -0.377 248 Cu 1 11.000 5.688 5.688 -0.000 -0.377 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.379 251 O 2 6.000 2.624 2.624 0.000 0.752 252 O 2 6.000 2.624 2.624 0.000 0.752 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.686 5.686 0.000 -0.372 256 Cu 1 11.000 5.690 5.690 0.000 -0.379 257 O 2 6.000 2.623 2.623 0.000 0.753 258 O 2 6.000 2.625 2.625 -0.000 0.750 259 Cu 1 11.000 5.689 5.689 -0.000 -0.377 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.376 263 O 2 6.000 2.624 2.624 -0.000 0.752 264 O 2 6.000 2.624 2.624 -0.000 0.751 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.377 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.371 269 O 2 6.000 2.624 2.624 0.000 0.752 270 O 2 6.000 2.623 2.623 0.000 0.753 271 Cu 1 11.000 5.689 5.689 -0.000 -0.377 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.753 276 O 2 6.000 2.624 2.624 0.000 0.753 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.688 5.688 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.624 2.624 -0.000 0.753 282 O 2 6.000 2.623 2.623 0.000 0.753 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.686 5.686 -0.000 -0.372 285 Cu 1 11.000 5.689 5.689 -0.000 -0.377 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.623 2.623 0.000 0.754 288 O 2 6.000 2.624 2.624 -0.000 0.753 289 Cu 1 11.000 5.687 5.687 0.000 -0.375 290 Cu 1 11.000 5.686 5.686 0.000 -0.372 291 Cu 1 11.000 5.688 5.688 -0.000 -0.376 292 Cu 1 11.000 5.688 5.688 -0.000 -0.376 293 O 2 6.000 2.624 2.624 0.000 0.752 294 O 2 6.000 2.624 2.624 -0.000 0.752 295 Cu 1 11.000 5.689 5.689 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.377 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.689 5.689 -0.000 -0.379 299 O 2 6.000 2.624 2.624 -0.000 0.752 300 O 2 6.000 2.624 2.624 -0.000 0.751 301 Cu 1 11.000 5.689 5.689 -0.000 -0.379 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.689 5.689 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.377 305 O 2 6.000 2.624 2.624 0.000 0.753 306 O 2 6.000 2.625 2.625 -0.000 0.750 307 Cu 1 11.000 5.688 5.688 -0.000 -0.377 308 Cu 1 11.000 5.689 5.689 -0.000 -0.378 309 Cu 1 11.000 5.690 5.690 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.624 2.624 0.000 0.752 312 O 2 6.000 2.625 2.625 -0.000 0.751 313 Cu 1 11.000 5.689 5.689 -0.000 -0.379 314 Cu 1 11.000 5.689 5.689 -0.000 -0.377 315 Cu 1 11.000 5.689 5.689 -0.000 -0.377 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.624 2.624 -0.000 0.752 318 O 2 6.000 2.624 2.624 -0.000 0.752 319 Cu 1 11.000 5.688 5.688 -0.000 -0.376 320 Cu 1 11.000 5.689 5.689 -0.000 -0.379 321 Cu 1 11.000 5.687 5.687 0.000 -0.374 322 Cu 1 11.000 5.688 5.688 -0.000 -0.376 323 O 2 6.000 2.623 2.623 0.000 0.754 324 O 2 6.000 2.624 2.624 -0.000 0.753 325 Cu 1 11.000 5.687 5.687 -0.000 -0.374 326 Cu 1 11.000 5.687 5.687 0.000 -0.375 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.375 329 O 2 6.000 2.624 2.624 -0.000 0.753 330 O 2 6.000 2.623 2.623 -0.000 0.753 331 Cu 1 11.000 5.689 5.689 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 0.000 -0.376 333 Cu 1 11.000 5.689 5.689 -0.000 -0.378 334 Cu 1 11.000 5.688 5.688 -0.000 -0.376 335 O 2 6.000 2.624 2.624 -0.000 0.752 336 O 2 6.000 2.624 2.624 -0.000 0.752 337 Cu 1 11.000 5.688 5.688 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.377 340 Cu 1 11.000 5.688 5.688 -0.000 -0.377 341 O 2 6.000 2.623 2.623 0.000 0.753 342 O 2 6.000 2.624 2.624 0.000 0.751 343 Cu 1 11.000 5.686 5.686 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.687 5.687 0.000 -0.373 347 O 2 6.000 2.624 2.624 0.000 0.753 348 O 2 6.000 2.624 2.624 0.000 0.752 349 Cu 1 11.000 5.688 5.688 0.000 -0.376 350 Cu 1 11.000 5.685 5.685 0.000 -0.369 351 Cu 1 11.000 5.687 5.687 -0.000 -0.374 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.625 2.625 -0.000 0.750 354 O 2 6.000 2.624 2.624 0.000 0.752 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.624 2.624 0.000 0.752 360 O 2 6.000 2.624 2.624 -0.000 0.752 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.377 363 Cu 1 11.000 5.688 5.688 -0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.374 365 O 2 6.000 2.624 2.624 0.000 0.752 366 O 2 6.000 2.625 2.625 -0.000 0.751 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 -0.000 -0.374 370 Cu 1 11.000 5.686 5.686 0.000 -0.372 371 O 2 6.000 2.625 2.625 0.000 0.750 372 O 2 6.000 2.624 2.624 0.000 0.752 373 Cu 1 11.000 5.687 5.687 0.000 -0.375 374 Cu 1 11.000 5.685 5.685 0.000 -0.371 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.689 5.689 0.000 -0.377 377 O 2 6.000 2.624 2.624 0.000 0.752 378 O 2 6.000 2.625 2.625 0.000 0.751 379 Cu 1 11.000 5.687 5.687 0.000 -0.374 380 Cu 1 11.000 5.683 5.683 0.000 -0.367 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.624 2.624 0.000 0.752 384 O 2 6.000 2.623 2.623 0.000 0.753 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.725 34 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.725 44 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.725 94 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.725 142 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.725 151 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.725 170 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.725 219 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.725 236 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.725 237 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.725 271 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.725 34 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.725 44 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.725 94 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.725 142 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.725 151 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.725 170 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.725 219 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.725 236 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.725 237 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.725 271 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.676563651912147 -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = -14340.6765636519 Internal Pressure [bar] = -1723.3579494548 Real energy change = 0.0126642863 Predicted change in energy = -0.0012789210 Scaling factor = 0.0000000000 Step size = 0.0164051896 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1907.137 Convergence check : Max. step size = 0.0164051896 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0014862182 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0066167158 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0004447392 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -1823.3579494548 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 2 -------------------------- CELL| Volume [angstrom^3]: 4824.698 CELL| Vector a [angstrom]: 16.896 0.000 0.000 |a| = 16.896 CELL| Vector b [angstrom]: -0.001 16.900 0.000 |b| = 16.900 CELL| Vector c [angstrom]: 0.003 0.000 16.896 |c| = 16.896 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 89.990 CELL| Angle (a,b), gamma [degree]: 90.003 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 13 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3231E-02 Volume (a.u.^3) 32558.6739 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 14 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1884E-01 Volume (a.u.^3) 32558.6739 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 15 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8723E-01 Volume (a.u.^3) 32558.6739 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 16 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5087 Volume (a.u.^3) 32558.6739 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 13 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 14 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 15 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 16 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 2.000000 B(2) = -1.000000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 2.000000 B(2) = -1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.2 0.00004078 -14340.6662740323 -1.43E+04 2 OT LS 0.20E-01 5.6 -14340.6459770260 3 OT CG 0.20E-01 13.0 0.00003887 -14340.6637770081 2.50E-03 4 OT LS 0.26E-02 5.5 -14340.6613625706 5 OT CG 0.26E-02 13.0 0.00003865 -14340.6634627199 3.14E-04 6 OT LS 0.34E-03 5.6 -14340.6631498361 7 OT CG 0.34E-03 13.0 0.00003862 -14340.6634217158 4.10E-05 8 OT LS 0.44E-04 5.7 -14340.6633807358 9 OT CG 0.44E-04 13.1 0.00003861 -14340.6634163405 5.38E-06 10 OT LS 0.58E-05 5.5 -14340.6634109657 11 OT CG 0.58E-05 12.8 0.00003861 -14340.6634156355 7.05E-07 12 OT LS 0.76E-06 5.6 -14340.6634149304 13 OT CG 0.76E-06 12.9 0.00003861 -14340.6634155430 9.25E-08 14 OT LS 0.10E-06 5.6 -14340.6634154505 15 OT CG 0.10E-06 12.8 0.00003861 -14340.6634155308 1.21E-08 16 OT LS 0.13E-07 5.5 -14340.6634155187 17 OT CG 0.13E-07 12.9 0.00003861 -14340.6634155292 1.59E-09 18 OT LS 0.17E-08 5.6 -14340.6634155276 19 OT CG 0.17E-08 12.9 0.00003861 -14340.6634155290 2.07E-10 20 OT LS 0.22E-09 5.7 -14340.6634155288 21 OT CG 0.22E-09 12.9 0.00003861 -14340.6634155290 2.91E-11 22 OT LS 0.45E-09 5.6 -14340.6634155290 23 OT CG 0.45E-09 12.9 0.00003861 -14340.6634155289 5.64E-11 24 OT LS 0.60E-10 5.5 -14340.6634155289 25 OT CG 0.60E-10 12.8 0.00003861 -14340.6634155289 5.46E-12 26 OT LS 0.12E-09 5.5 -14340.6634155289 27 OT CG 0.12E-09 12.9 0.00003861 -14340.6634155289 1.46E-11 28 OT LS 0.24E-09 5.6 -14340.6634155289 29 OT CG 0.24E-09 12.8 0.00003861 -14340.6634155289 2.91E-11 30 OT LS 0.48E-09 5.6 -14340.6634155289 31 OT CG 0.48E-09 12.8 0.00003861 -14340.6634155288 5.64E-11 32 OT LS 0.65E-10 5.5 -14340.6634155288 33 OT CG 0.65E-10 12.9 0.00003861 -14340.6634155288 7.28E-12 34 OT LS 0.13E-09 5.7 -14340.6634155288 35 OT CG 0.13E-09 12.8 0.00003861 -14340.6634155288 1.46E-11 36 OT LS 0.26E-09 5.5 -14340.6634155288 37 OT CG 0.26E-09 12.8 0.00003861 -14340.6634155288 3.46E-11 38 OT LS 0.52E-09 5.6 -14340.6634155287 39 OT CG 0.52E-09 12.8 0.00003861 -14340.6634155287 6.18E-11 40 OT LS 0.68E-10 5.6 -14340.6634155287 41 OT CG 0.68E-10 12.9 0.00003861 -14340.6634155287 7.28E-12 42 OT LS 0.14E-09 5.5 -14340.6634155287 43 OT CG 0.14E-09 13.0 0.00003861 -14340.6634155287 1.64E-11 44 OT LS 0.27E-09 5.5 -14340.6634155287 45 OT CG 0.27E-09 12.8 0.00003861 -14340.6634155287 3.64E-11 46 OT LS 0.54E-09 5.5 -14340.6634155286 47 OT CG 0.54E-09 12.8 0.00003861 -14340.6634155286 6.37E-11 48 OT LS 0.71E-10 5.6 -14340.6634155285 49 OT CG 0.71E-10 12.8 0.00003861 -14340.6634155286 1.09E-11 50 OT LS 0.14E-09 5.6 -14340.6634155286 51 OT CG 0.14E-09 12.9 0.00003861 -14340.6634155286 1.64E-11 52 OT LS 0.28E-09 5.7 -14340.6634155286 53 OT CG 0.28E-09 12.8 0.00003861 -14340.6634155285 3.27E-11 54 OT LS 0.57E-09 5.5 -14340.6634155285 55 OT CG 0.57E-09 12.8 0.00003861 -14340.6634155285 6.91E-11 56 OT LS 0.75E-10 5.5 -14340.6634155284 57 OT CG 0.75E-10 12.8 0.00003861 -14340.6634155285 7.28E-12 58 OT LS 0.15E-09 5.6 -14340.6634155284 59 OT CG 0.15E-09 12.8 0.00003861 -14340.6634155284 1.82E-11 60 OT LS 0.30E-09 5.7 -14340.6634155284 61 OT CG 0.30E-09 12.9 0.00003861 -14340.6634155284 3.82E-11 62 OT LS 0.60E-09 5.6 -14340.6634155284 63 OT CG 0.60E-09 13.0 0.00003861 -14340.6634155283 7.46E-11 64 OT LS 0.82E-10 5.5 -14340.6634155283 65 OT CG 0.82E-10 12.8 0.00003861 -14340.6634155283 5.46E-12 66 OT LS 0.16E-09 5.5 -14340.6634155283 67 OT CG 0.16E-09 12.8 0.00003861 -14340.6634155283 2.36E-11 68 OT LS 0.33E-09 5.6 -14340.6634155283 69 OT CG 0.33E-09 12.8 0.00003861 -14340.6634155283 3.64E-11 70 OT LS 0.65E-09 5.6 -14340.6634155282 71 OT CG 0.65E-09 14.3 0.00003861 -14340.6634155282 8.00E-11 72 OT LS 0.87E-10 5.5 -14340.6634155281 73 OT CG 0.87E-10 12.9 0.00003861 -14340.6634155282 1.09E-11 74 OT LS 0.17E-09 5.5 -14340.6634155282 75 OT CG 0.17E-09 12.8 0.00003861 -14340.6634155281 2.00E-11 76 OT LS 0.35E-09 5.5 -14340.6634155281 77 OT CG 0.35E-09 12.8 0.00003861 -14340.6634155281 4.37E-11 78 OT LS 0.45E-10 5.6 -14340.6634155281 79 OT CG 0.45E-10 12.9 0.00003861 -14340.6634155281 5.46E-12 80 OT LS 0.90E-10 5.7 -14340.6634155281 81 OT CG 0.90E-10 13.0 0.00003861 -14340.6634155281 1.09E-11 82 OT LS 0.18E-09 5.5 -14340.6634155281 83 OT CG 0.18E-09 12.8 0.00003861 -14340.6634155281 2.00E-11 84 OT LS 0.36E-09 5.5 -14340.6634155280 85 OT CG 0.36E-09 12.9 0.00003861 -14340.6634155280 4.73E-11 86 OT LS 0.48E-10 5.7 -14340.6634155280 87 OT CG 0.48E-10 12.8 0.00003861 -14340.6634155280 7.28E-12 88 OT LS 0.96E-10 5.7 -14340.6634155280 89 OT CG 0.96E-10 12.9 0.00003861 -14340.6634155280 1.09E-11 90 OT LS 0.19E-09 5.5 -14340.6634155280 91 OT CG 0.19E-09 12.8 0.00003861 -14340.6634155280 2.18E-11 92 OT LS 0.39E-09 5.5 -14340.6634155280 93 OT CG 0.39E-09 12.8 0.00003861 -14340.6634155279 4.55E-11 94 OT LS 0.52E-10 5.6 -14340.6634155279 95 OT CG 0.52E-10 12.9 0.00003861 -14340.6634155279 5.46E-12 96 OT LS 0.10E-09 5.5 -14340.6634155279 97 OT CG 0.10E-09 12.8 0.00003861 -14340.6634155279 1.27E-11 98 OT LS 0.21E-09 5.6 -14340.6634155279 99 OT CG 0.21E-09 12.9 0.00003861 -14340.6634155279 2.73E-11 100 OT LS 0.41E-09 5.5 -14340.6634155279 101 OT CG 0.41E-09 12.9 0.00003861 -14340.6634155278 4.73E-11 102 OT LS 0.53E-10 5.5 -14340.6634155278 103 OT CG 0.53E-10 14.0 0.00003861 -14340.6634155278 9.09E-12 104 OT LS 0.11E-09 5.5 -14340.6634155278 105 OT CG 0.11E-09 12.8 0.00003861 -14340.6634155278 1.09E-11 106 OT LS 0.21E-09 5.5 -14340.6634155278 107 OT CG 0.21E-09 12.8 0.00003861 -14340.6634155278 2.73E-11 108 OT LS 0.43E-09 5.8 -14340.6634155278 109 OT CG 0.43E-09 13.0 0.00003861 -14340.6634155277 5.28E-11 110 OT LS 0.60E-10 5.5 -14340.6634155277 111 OT CG 0.60E-10 14.6 0.00003861 -14340.6634155277 5.46E-12 112 OT LS 0.12E-09 5.5 -14340.6634155277 113 OT CG 0.12E-09 12.9 0.00003861 -14340.6634155277 1.46E-11 114 OT LS 0.24E-09 5.5 -14340.6634155277 115 OT CG 0.24E-09 12.8 0.00003861 -14340.6634155277 2.73E-11 116 OT LS 0.48E-09 5.5 -14340.6634155277 117 OT CG 0.48E-09 12.8 0.00003861 -14340.6634155276 5.82E-11 118 OT LS 0.63E-10 5.6 -14340.6634155276 119 OT CG 0.63E-10 13.0 0.00003861 -14340.6634155276 9.09E-12 120 OT LS 0.13E-09 5.5 -14340.6634155276 121 OT CG 0.13E-09 12.8 0.00003861 -14340.6634155276 1.46E-11 122 OT LS 0.25E-09 5.5 -14340.6634155276 123 OT CG 0.25E-09 12.9 0.00003861 -14340.6634155276 3.09E-11 124 OT LS 0.50E-09 5.5 -14340.6634155276 125 OT CG 0.50E-09 12.8 0.00003861 -14340.6634155275 6.00E-11 126 OT LS 0.66E-10 5.5 -14340.6634155275 127 OT CG 0.66E-10 12.8 0.00003861 -14340.6634155275 9.09E-12 128 OT LS 0.13E-09 5.6 -14340.6634155275 129 OT CG 0.13E-09 13.0 0.00003861 -14340.6634155275 1.46E-11 130 OT LS 0.27E-09 5.6 -14340.6634155275 131 OT CG 0.27E-09 12.8 0.00003861 -14340.6634155275 3.27E-11 132 OT LS 0.53E-09 5.5 -14340.6634155274 133 OT CG 0.53E-09 12.8 0.00003861 -14340.6634155274 6.55E-11 134 OT LS 0.70E-10 5.5 -14340.6634155273 135 OT CG 0.70E-10 12.9 0.00003861 -14340.6634155274 9.09E-12 136 OT LS 0.14E-09 5.5 -14340.6634155274 137 OT CG 0.14E-09 12.8 0.00003861 -14340.6634155274 1.27E-11 138 OT LS 0.28E-09 5.6 -14340.6634155274 139 OT CG 0.28E-09 12.9 0.00003861 -14340.6634155273 3.64E-11 140 OT LS 0.56E-09 5.5 -14340.6634155273 141 OT CG 0.56E-09 13.0 0.00003861 -14340.6634155273 6.73E-11 142 OT LS 0.73E-10 5.5 -14340.6634155272 143 OT CG 0.73E-10 12.9 0.00003861 -14340.6634155273 7.28E-12 144 OT LS 0.15E-09 5.6 -14340.6634155273 145 OT CG 0.15E-09 12.8 0.00003861 -14340.6634155272 2.18E-11 146 OT LS 0.29E-09 5.5 -14340.6634155272 147 OT CG 0.29E-09 12.8 0.00003861 -14340.6634155272 3.64E-11 148 OT LS 0.59E-09 5.6 -14340.6634155272 149 OT CG 0.59E-09 12.9 0.00003861 -14340.6634155271 6.55E-11 150 OT LS 0.77E-10 5.5 -14340.6634155271 151 OT CG 0.77E-10 12.8 0.00003861 -14340.6634155271 1.46E-11 152 OT LS 0.15E-09 5.5 -14340.6634155271 153 OT CG 0.15E-09 12.9 0.00003861 -14340.6634155271 1.64E-11 154 OT LS 0.31E-09 5.5 -14340.6634155271 155 OT CG 0.31E-09 12.8 0.00003861 -14340.6634155271 3.46E-11 156 OT LS 0.62E-09 5.5 -14340.6634155270 157 OT CG 0.62E-09 12.9 0.00003861 -14340.6634155270 7.64E-11 158 OT LS 0.80E-10 5.5 -14340.6634155269 159 OT CG 0.80E-10 12.9 0.00003861 -14340.6634155270 9.09E-12 160 OT LS 0.16E-09 5.5 -14340.6634155270 161 OT CG 0.16E-09 12.9 0.00003861 -14340.6634155270 2.18E-11 162 OT LS 0.32E-09 5.6 -14340.6634155270 163 OT CG 0.32E-09 12.8 0.00003861 -14340.6634155269 3.64E-11 164 OT LS 0.64E-09 5.7 -14340.6634155269 165 OT CG 0.64E-09 12.8 0.00003861 -14340.6634155269 7.82E-11 166 OT LS 0.84E-10 5.5 -14340.6634155268 167 OT CG 0.84E-10 12.9 0.00003861 -14340.6634155268 1.27E-11 168 OT LS 0.17E-09 5.6 -14340.6634155268 169 OT CG 0.17E-09 12.9 0.00003861 -14340.6634155268 1.82E-11 170 OT LS 0.34E-09 5.5 -14340.6634155268 171 OT CG 0.34E-09 12.8 0.00003861 -14340.6634155268 4.18E-11 172 OT LS 0.44E-10 5.5 -14340.6634155267 173 OT CG 0.44E-10 12.9 0.00003861 -14340.6634155268 3.64E-12 174 OT LS 0.89E-10 5.5 -14340.6634155268 175 OT CG 0.89E-10 12.8 0.00003861 -14340.6634155268 1.27E-11 176 OT LS 0.18E-09 5.6 -14340.6634155268 177 OT CG 0.18E-09 12.9 0.00003861 -14340.6634155267 2.00E-11 178 OT LS 0.36E-09 5.6 -14340.6634155267 179 OT CG 0.36E-09 13.0 0.00003861 -14340.6634155267 4.37E-11 180 OT LS 0.47E-10 5.5 -14340.6634155267 181 OT CG 0.47E-10 12.8 0.00003861 -14340.6634155267 5.46E-12 182 OT LS 0.93E-10 5.6 -14340.6634155267 183 OT CG 0.93E-10 12.8 0.00003861 -14340.6634155267 1.09E-11 184 OT LS 0.19E-09 5.5 -14340.6634155267 185 OT CG 0.19E-09 12.8 0.00003861 -14340.6634155267 2.55E-11 186 OT LS 0.37E-09 5.6 -14340.6634155266 187 OT CG 0.37E-09 13.0 0.00003861 -14340.6634155266 4.18E-11 188 OT LS 0.50E-10 5.6 -14340.6634155266 189 OT CG 0.50E-10 12.9 0.00003861 -14340.6634155266 3.64E-12 190 OT LS 0.10E-09 5.5 -14340.6634155266 191 OT CG 0.10E-09 12.8 0.00003861 -14340.6634155266 1.46E-11 192 OT LS 0.20E-09 5.6 -14340.6634155266 193 OT CG 0.20E-09 12.8 0.00003861 -14340.6634155266 2.55E-11 194 OT LS 0.40E-09 5.5 -14340.6634155266 195 OT CG 0.40E-09 12.9 0.00003861 -14340.6634155265 4.73E-11 196 OT LS 0.53E-10 5.5 -14340.6634155265 197 OT CG 0.53E-10 13.0 0.00003861 -14340.6634155265 5.46E-12 198 OT LS 0.11E-09 5.5 -14340.6634155265 199 OT CG 0.11E-09 12.8 0.00003861 -14340.6634155265 1.27E-11 200 OT LS 0.21E-09 5.5 -14340.6634155265 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995129851 0.0004870149 Core density on regular grids: 3583.9999687044 -0.0000312956 Total charge density on r-space grids: 0.0004557193 Total charge density g-space grids: 0.0004557193 Overlap energy of the core charge distribution: 0.00003108958279 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.17843140765126 Hartree energy: 2736.93750114687418 Exchange-correlation energy: -2446.14066956087072 Dispersion energy: -3.52929208424679 DFT+U energy: 20.35503195929363 Total energy: -14340.66341552650010 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000150597 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.376914 5.376914 0.246172 -0.000000 2 Cu 1 5.385165 5.385165 0.229670 -0.000000 3 Cu 1 5.383612 5.383613 0.232775 -0.000000 4 Cu 1 5.384647 5.384647 0.230707 -0.000000 5 O 2 3.231172 3.231172 -0.462343 0.000000 6 O 2 3.234235 3.234235 -0.468470 0.000000 7 Cu 1 5.382958 5.382958 0.234084 -0.000000 8 Cu 1 5.385281 5.385281 0.229438 -0.000000 9 Cu 1 5.383288 5.383288 0.233425 -0.000000 10 Cu 1 5.378728 5.378728 0.242544 -0.000000 11 O 2 3.233672 3.233672 -0.467343 0.000000 12 O 2 3.234791 3.234791 -0.469582 0.000000 13 Cu 1 5.382638 5.382639 0.234723 -0.000000 14 Cu 1 5.388250 5.388250 0.223500 -0.000000 15 Cu 1 5.383982 5.383982 0.232037 -0.000000 16 Cu 1 5.381671 5.381671 0.236659 -0.000000 17 O 2 3.234037 3.234037 -0.468075 0.000000 18 O 2 3.234041 3.234041 -0.468082 0.000000 19 Cu 1 5.381027 5.381027 0.237946 -0.000000 20 Cu 1 5.388327 5.388327 0.223345 -0.000000 21 Cu 1 5.379654 5.379654 0.240691 -0.000000 22 Cu 1 5.381634 5.381634 0.236732 -0.000000 23 O 2 3.232799 3.232798 -0.465597 0.000000 24 O 2 3.233537 3.233537 -0.467074 0.000000 25 Cu 1 5.386082 5.386082 0.227835 -0.000000 26 Cu 1 5.386278 5.386278 0.227444 -0.000000 27 Cu 1 5.383744 5.383744 0.232511 -0.000000 28 Cu 1 5.381065 5.381065 0.237869 0.000000 29 O 2 3.233235 3.233235 -0.466470 0.000000 30 O 2 3.231485 3.231485 -0.462970 0.000000 31 Cu 1 5.388912 5.388912 0.222177 -0.000000 32 Cu 1 5.383137 5.383137 0.233726 -0.000000 33 Cu 1 5.380780 5.380780 0.238440 -0.000000 34 Cu 1 5.383376 5.383376 0.233248 -0.000000 35 O 2 3.232417 3.232417 -0.464834 0.000000 36 O 2 3.231673 3.231673 -0.463346 0.000000 37 Cu 1 5.388014 5.388014 0.223972 0.000000 38 Cu 1 5.386830 5.386830 0.226339 -0.000000 39 Cu 1 5.377095 5.377095 0.245811 -0.000000 40 Cu 1 5.384137 5.384137 0.231726 -0.000000 41 O 2 3.231278 3.231278 -0.462555 0.000000 42 O 2 3.232430 3.232430 -0.464859 0.000000 43 Cu 1 5.387171 5.387170 0.225659 0.000000 44 Cu 1 5.387566 5.387566 0.224868 -0.000000 45 Cu 1 5.379781 5.379781 0.240437 -0.000000 46 Cu 1 5.383860 5.383860 0.232280 -0.000000 47 O 2 3.231105 3.231105 -0.462211 0.000000 48 O 2 3.232614 3.232613 -0.465227 0.000000 49 Cu 1 5.389259 5.389259 0.221482 -0.000000 50 Cu 1 5.383884 5.383884 0.232232 -0.000000 51 Cu 1 5.379011 5.379011 0.241977 -0.000000 52 Cu 1 5.383895 5.383895 0.232210 -0.000000 53 O 2 3.231170 3.231170 -0.462340 0.000000 54 O 2 3.235237 3.235237 -0.470474 0.000000 55 Cu 1 5.385171 5.385171 0.229659 -0.000000 56 Cu 1 5.382715 5.382715 0.234570 -0.000000 57 Cu 1 5.379784 5.379784 0.240432 -0.000000 58 Cu 1 5.387319 5.387319 0.225362 -0.000000 59 O 2 3.231777 3.231777 -0.463555 0.000000 60 O 2 3.234967 3.234967 -0.469935 0.000000 61 Cu 1 5.385359 5.385359 0.229282 -0.000000 62 Cu 1 5.385270 5.385270 0.229460 -0.000000 63 Cu 1 5.379763 5.379763 0.240474 -0.000000 64 Cu 1 5.383185 5.383185 0.233629 -0.000000 65 O 2 3.233926 3.233926 -0.467853 0.000000 66 O 2 3.234518 3.234518 -0.469037 0.000000 67 Cu 1 5.389151 5.389151 0.221698 -0.000000 68 Cu 1 5.388496 5.388496 0.223009 -0.000000 69 Cu 1 5.375097 5.375097 0.249807 -0.000000 70 Cu 1 5.386317 5.386317 0.227366 -0.000000 71 O 2 3.229855 3.229855 -0.459710 0.000000 72 O 2 3.230626 3.230626 -0.461252 0.000000 73 Cu 1 5.384350 5.384350 0.231299 -0.000000 74 Cu 1 5.384617 5.384617 0.230766 0.000000 75 Cu 1 5.383589 5.383589 0.232821 -0.000000 76 Cu 1 5.384098 5.384098 0.231804 -0.000000 77 O 2 3.232403 3.232403 -0.464806 0.000000 78 O 2 3.233952 3.233952 -0.467903 0.000000 79 Cu 1 5.379723 5.379723 0.240555 0.000000 80 Cu 1 5.384103 5.384103 0.231795 -0.000000 81 Cu 1 5.385373 5.385373 0.229254 -0.000000 82 Cu 1 5.382850 5.382850 0.234299 -0.000000 83 O 2 3.234245 3.234245 -0.468490 0.000000 84 O 2 3.235949 3.235949 -0.471899 0.000000 85 Cu 1 5.381312 5.381312 0.237376 -0.000000 86 Cu 1 5.386442 5.386442 0.227116 -0.000000 87 Cu 1 5.380951 5.380951 0.238097 -0.000000 88 Cu 1 5.381836 5.381836 0.236327 -0.000000 89 O 2 3.234807 3.234807 -0.469614 0.000000 90 O 2 3.233908 3.233908 -0.467816 0.000000 91 Cu 1 5.379810 5.379810 0.240380 -0.000000 92 Cu 1 5.385972 5.385972 0.228056 -0.000000 93 Cu 1 5.383378 5.383378 0.233243 -0.000000 94 Cu 1 5.383112 5.383112 0.233776 0.000000 95 O 2 3.234522 3.234522 -0.469045 0.000000 96 O 2 3.230879 3.230879 -0.461759 0.000000 97 Cu 1 5.379521 5.379521 0.240958 0.000000 98 Cu 1 5.385830 5.385830 0.228341 0.000000 99 Cu 1 5.385327 5.385327 0.229346 -0.000000 100 Cu 1 5.383892 5.383892 0.232217 -0.000000 101 O 2 3.233198 3.233198 -0.466396 0.000000 102 O 2 3.232146 3.232146 -0.464292 0.000000 103 Cu 1 5.385701 5.385701 0.228598 -0.000000 104 Cu 1 5.385956 5.385956 0.228088 -0.000000 105 Cu 1 5.382998 5.382998 0.234003 -0.000000 106 Cu 1 5.383926 5.383926 0.232148 -0.000000 107 O 2 3.233624 3.233624 -0.467248 -0.000000 108 O 2 3.232277 3.232277 -0.464555 0.000000 109 Cu 1 5.383470 5.383470 0.233061 0.000000 110 Cu 1 5.382324 5.382324 0.235352 0.000000 111 Cu 1 5.382105 5.382105 0.235790 -0.000000 112 Cu 1 5.383351 5.383351 0.233298 -0.000000 113 O 2 3.234255 3.234255 -0.468511 0.000000 114 O 2 3.232803 3.232803 -0.465606 0.000000 115 Cu 1 5.380518 5.380518 0.238964 -0.000000 116 Cu 1 5.384531 5.384531 0.230938 0.000000 117 Cu 1 5.382436 5.382436 0.235127 -0.000000 118 Cu 1 5.383766 5.383766 0.232468 -0.000000 119 O 2 3.234130 3.234130 -0.468259 0.000000 120 O 2 3.233800 3.233800 -0.467599 0.000000 121 Cu 1 5.386353 5.386353 0.227295 0.000000 122 Cu 1 5.382719 5.382719 0.234561 -0.000000 123 Cu 1 5.382760 5.382761 0.234479 -0.000000 124 Cu 1 5.382757 5.382757 0.234487 0.000000 125 O 2 3.233514 3.233514 -0.467027 -0.000000 126 O 2 3.230986 3.230986 -0.461972 0.000000 127 Cu 1 5.384114 5.384114 0.231772 0.000000 128 Cu 1 5.382653 5.382653 0.234694 -0.000000 129 Cu 1 5.384209 5.384209 0.231582 -0.000000 130 Cu 1 5.384598 5.384598 0.230805 0.000000 131 O 2 3.233294 3.233294 -0.466589 0.000000 132 O 2 3.233889 3.233889 -0.467779 0.000000 133 Cu 1 5.384452 5.384452 0.231096 -0.000000 134 Cu 1 5.381435 5.381435 0.237131 -0.000000 135 Cu 1 5.386545 5.386545 0.226910 -0.000000 136 Cu 1 5.382110 5.382110 0.235780 0.000000 137 O 2 3.235428 3.235428 -0.470855 0.000000 138 O 2 3.234418 3.234418 -0.468837 0.000000 139 Cu 1 5.383326 5.383326 0.233348 -0.000000 140 Cu 1 5.384675 5.384675 0.230650 0.000000 141 Cu 1 5.382351 5.382351 0.235298 -0.000000 142 Cu 1 5.385699 5.385699 0.228602 0.000000 143 O 2 3.234557 3.234557 -0.469114 0.000000 144 O 2 3.231256 3.231256 -0.462513 0.000000 145 Cu 1 5.384829 5.384829 0.230341 0.000000 146 Cu 1 5.382316 5.382316 0.235368 0.000000 147 Cu 1 5.382485 5.382485 0.235030 -0.000000 148 Cu 1 5.383717 5.383717 0.232566 0.000000 149 O 2 3.233886 3.233886 -0.467772 0.000000 150 O 2 3.232931 3.232931 -0.465861 0.000000 151 Cu 1 5.382125 5.382125 0.235750 0.000000 152 Cu 1 5.378236 5.378236 0.243528 -0.000000 153 Cu 1 5.386199 5.386199 0.227602 0.000000 154 Cu 1 5.387048 5.387048 0.225904 -0.000000 155 O 2 3.235598 3.235598 -0.471197 0.000000 156 O 2 3.233119 3.233119 -0.466238 0.000000 157 Cu 1 5.382825 5.382825 0.234349 0.000000 158 Cu 1 5.382529 5.382529 0.234942 0.000000 159 Cu 1 5.380403 5.380403 0.239193 -0.000000 160 Cu 1 5.383134 5.383134 0.233732 0.000000 161 O 2 3.235477 3.235477 -0.470954 -0.000000 162 O 2 3.235474 3.235474 -0.470948 0.000000 163 Cu 1 5.387706 5.387706 0.224588 0.000000 164 Cu 1 5.383492 5.383492 0.233016 0.000000 165 Cu 1 5.379189 5.379189 0.241623 -0.000000 166 Cu 1 5.383423 5.383423 0.233154 0.000000 167 O 2 3.234196 3.234196 -0.468391 0.000000 168 O 2 3.233194 3.233194 -0.466388 0.000000 169 Cu 1 5.382355 5.382354 0.235291 0.000000 170 Cu 1 5.387013 5.387013 0.225973 0.000000 171 Cu 1 5.379047 5.379047 0.241906 -0.000000 172 Cu 1 5.384204 5.384204 0.231592 -0.000000 173 O 2 3.233735 3.233735 -0.467470 0.000000 174 O 2 3.233024 3.233024 -0.466048 0.000000 175 Cu 1 5.380407 5.380407 0.239186 -0.000000 176 Cu 1 5.386579 5.386579 0.226841 -0.000000 177 Cu 1 5.387212 5.387213 0.225575 -0.000000 178 Cu 1 5.389071 5.389071 0.221857 -0.000000 179 O 2 3.234946 3.234946 -0.469892 0.000000 180 O 2 3.230600 3.230600 -0.461200 0.000000 181 Cu 1 5.384977 5.384977 0.230045 0.000000 182 Cu 1 5.385689 5.385689 0.228621 0.000000 183 Cu 1 5.385356 5.385356 0.229287 -0.000000 184 Cu 1 5.382600 5.382600 0.234799 -0.000000 185 O 2 3.234400 3.234400 -0.468800 0.000000 186 O 2 3.233041 3.233041 -0.466081 -0.000000 187 Cu 1 5.383278 5.383278 0.233444 -0.000000 188 Cu 1 5.387018 5.387018 0.225963 0.000000 189 Cu 1 5.378716 5.378716 0.242569 -0.000000 190 Cu 1 5.384064 5.384064 0.231873 -0.000000 191 O 2 3.234887 3.234887 -0.469773 0.000000 192 O 2 3.232442 3.232442 -0.464883 0.000000 193 Cu 1 5.385039 5.385039 0.229923 -0.000000 194 Cu 1 5.385528 5.385528 0.228943 -0.000000 195 Cu 1 5.384151 5.384151 0.231699 -0.000000 196 Cu 1 5.385004 5.385004 0.229991 -0.000000 197 O 2 3.229928 3.229928 -0.459856 0.000000 198 O 2 3.231508 3.231508 -0.463016 0.000000 199 Cu 1 5.381423 5.381423 0.237155 -0.000000 200 Cu 1 5.390237 5.390237 0.219526 -0.000000 201 Cu 1 5.382133 5.382133 0.235734 -0.000000 202 Cu 1 5.381354 5.381354 0.237292 -0.000000 203 O 2 3.228271 3.228271 -0.456541 0.000000 204 O 2 3.233761 3.233761 -0.467522 0.000000 205 Cu 1 5.387021 5.387021 0.225958 -0.000000 206 Cu 1 5.386216 5.386216 0.227568 -0.000000 207 Cu 1 5.385340 5.385340 0.229320 -0.000000 208 Cu 1 5.383439 5.383439 0.233123 -0.000000 209 O 2 3.230053 3.230052 -0.460105 0.000000 210 O 2 3.232610 3.232610 -0.465219 0.000000 211 Cu 1 5.384470 5.384470 0.231061 -0.000000 212 Cu 1 5.385208 5.385208 0.229584 0.000000 213 Cu 1 5.381478 5.381478 0.237044 -0.000000 214 Cu 1 5.382903 5.382903 0.234194 -0.000000 215 O 2 3.231696 3.231695 -0.463391 0.000000 216 O 2 3.231251 3.231251 -0.462502 0.000000 217 Cu 1 5.383031 5.383031 0.233938 -0.000000 218 Cu 1 5.385062 5.385062 0.229877 -0.000000 219 Cu 1 5.383801 5.383801 0.232397 -0.000000 220 Cu 1 5.384584 5.384584 0.230832 0.000000 221 O 2 3.230425 3.230425 -0.460851 0.000000 222 O 2 3.234455 3.234455 -0.468910 0.000000 223 Cu 1 5.384313 5.384313 0.231374 0.000000 224 Cu 1 5.382451 5.382451 0.235098 -0.000000 225 Cu 1 5.383260 5.383260 0.233480 -0.000000 226 Cu 1 5.381182 5.381182 0.237637 -0.000000 227 O 2 3.233831 3.233831 -0.467662 0.000000 228 O 2 3.234910 3.234910 -0.469819 0.000000 229 Cu 1 5.380021 5.380021 0.239959 0.000000 230 Cu 1 5.386645 5.386645 0.226709 0.000000 231 Cu 1 5.380087 5.380087 0.239825 -0.000000 232 Cu 1 5.383875 5.383875 0.232251 -0.000000 233 O 2 3.231642 3.231642 -0.463285 0.000000 234 O 2 3.233815 3.233815 -0.467629 0.000000 235 Cu 1 5.378526 5.378526 0.242948 0.000000 236 Cu 1 5.383396 5.383396 0.233207 0.000000 237 Cu 1 5.382375 5.382375 0.235250 -0.000000 238 Cu 1 5.384478 5.384478 0.231044 0.000000 239 O 2 3.231582 3.231582 -0.463164 0.000000 240 O 2 3.232479 3.232479 -0.464959 0.000000 241 Cu 1 5.381730 5.381730 0.236540 0.000000 242 Cu 1 5.381595 5.381595 0.236810 -0.000000 243 Cu 1 5.384039 5.384039 0.231922 -0.000000 244 Cu 1 5.384900 5.384900 0.230201 -0.000000 245 O 2 3.230570 3.230570 -0.461141 0.000000 246 O 2 3.235075 3.235075 -0.470150 0.000000 247 Cu 1 5.381793 5.381793 0.236413 -0.000000 248 Cu 1 5.382737 5.382737 0.234525 -0.000000 249 Cu 1 5.381385 5.381385 0.237229 -0.000000 250 Cu 1 5.384679 5.384679 0.230642 -0.000000 251 O 2 3.233890 3.233890 -0.467780 0.000000 252 O 2 3.232722 3.232722 -0.465445 0.000000 253 Cu 1 5.384359 5.384359 0.231282 0.000000 254 Cu 1 5.382881 5.382881 0.234238 -0.000000 255 Cu 1 5.376574 5.376574 0.246852 -0.000000 256 Cu 1 5.385148 5.385147 0.229705 0.000000 257 O 2 3.232729 3.232729 -0.465458 0.000000 258 O 2 3.234317 3.234317 -0.468634 0.000000 259 Cu 1 5.384894 5.384894 0.230212 -0.000000 260 Cu 1 5.384171 5.384170 0.231659 0.000000 261 Cu 1 5.379930 5.379930 0.240139 -0.000000 262 Cu 1 5.381766 5.381766 0.236469 -0.000000 263 O 2 3.233093 3.233093 -0.466186 0.000000 264 O 2 3.234412 3.234412 -0.468823 0.000000 265 Cu 1 5.384725 5.384725 0.230550 -0.000000 266 Cu 1 5.390416 5.390416 0.219169 -0.000000 267 Cu 1 5.385926 5.385926 0.228148 -0.000000 268 Cu 1 5.377358 5.377358 0.245284 -0.000000 269 O 2 3.231694 3.231693 -0.463387 0.000000 270 O 2 3.230460 3.230460 -0.460919 0.000000 271 Cu 1 5.385867 5.385867 0.228265 -0.000000 272 Cu 1 5.393605 5.393605 0.212790 -0.000000 273 Cu 1 5.385430 5.385430 0.229139 -0.000000 274 Cu 1 5.384708 5.384708 0.230584 -0.000000 275 O 2 3.230853 3.230853 -0.461706 0.000000 276 O 2 3.229357 3.229357 -0.458714 0.000000 277 Cu 1 5.386908 5.386908 0.226184 -0.000000 278 Cu 1 5.383567 5.383567 0.232866 0.000000 279 Cu 1 5.385378 5.385378 0.229244 -0.000000 280 Cu 1 5.381049 5.381049 0.237901 -0.000000 281 O 2 3.231095 3.231095 -0.462190 0.000000 282 O 2 3.230303 3.230303 -0.460606 0.000000 283 Cu 1 5.383620 5.383620 0.232759 -0.000000 284 Cu 1 5.389775 5.389775 0.220450 0.000000 285 Cu 1 5.384955 5.384956 0.230089 -0.000000 286 Cu 1 5.380555 5.380555 0.238891 -0.000000 287 O 2 3.232036 3.232036 -0.464073 0.000000 288 O 2 3.231230 3.231230 -0.462460 0.000000 289 Cu 1 5.379430 5.379430 0.241140 0.000000 290 Cu 1 5.380666 5.380666 0.238669 -0.000000 291 Cu 1 5.387450 5.387450 0.225100 -0.000000 292 Cu 1 5.382913 5.382913 0.234175 -0.000000 293 O 2 3.231068 3.231068 -0.462137 0.000000 294 O 2 3.233387 3.233387 -0.466773 0.000000 295 Cu 1 5.383085 5.383085 0.233830 -0.000000 296 Cu 1 5.383899 5.383899 0.232202 0.000000 297 Cu 1 5.385848 5.385848 0.228304 -0.000000 298 Cu 1 5.384354 5.384354 0.231293 -0.000000 299 O 2 3.233350 3.233350 -0.466699 0.000000 300 O 2 3.234713 3.234713 -0.469427 -0.000000 301 Cu 1 5.383899 5.383899 0.232202 -0.000000 302 Cu 1 5.384046 5.384046 0.231908 -0.000000 303 Cu 1 5.382136 5.382136 0.235728 -0.000000 304 Cu 1 5.381165 5.381165 0.237669 -0.000000 305 O 2 3.232039 3.232039 -0.464078 0.000000 306 O 2 3.235088 3.235088 -0.470175 0.000000 307 Cu 1 5.380393 5.380393 0.239214 -0.000000 308 Cu 1 5.384601 5.384601 0.230798 -0.000000 309 Cu 1 5.386699 5.386699 0.226601 -0.000000 310 Cu 1 5.384257 5.384257 0.231485 -0.000000 311 O 2 3.232290 3.232290 -0.464580 0.000000 312 O 2 3.234497 3.234497 -0.468994 -0.000000 313 Cu 1 5.387129 5.387129 0.225741 -0.000000 314 Cu 1 5.383300 5.383300 0.233399 -0.000000 315 Cu 1 5.383247 5.383247 0.233506 -0.000000 316 Cu 1 5.387845 5.387845 0.224310 -0.000000 317 O 2 3.233880 3.233880 -0.467760 0.000000 318 O 2 3.232308 3.232308 -0.464616 0.000000 319 Cu 1 5.385799 5.385799 0.228402 -0.000000 320 Cu 1 5.384501 5.384501 0.230997 -0.000000 321 Cu 1 5.379890 5.379890 0.240221 -0.000000 322 Cu 1 5.382039 5.382039 0.235922 -0.000000 323 O 2 3.232995 3.232995 -0.465990 0.000000 324 O 2 3.232135 3.232135 -0.464270 0.000000 325 Cu 1 5.383494 5.383494 0.233013 -0.000000 326 Cu 1 5.385028 5.385028 0.229944 -0.000000 327 Cu 1 5.380197 5.380197 0.239607 -0.000000 328 Cu 1 5.384415 5.384415 0.231170 -0.000000 329 O 2 3.233569 3.233569 -0.467138 0.000000 330 O 2 3.231630 3.231630 -0.463260 0.000000 331 Cu 1 5.385564 5.385564 0.228871 0.000000 332 Cu 1 5.385874 5.385874 0.228253 -0.000000 333 Cu 1 5.385350 5.385350 0.229299 -0.000000 334 Cu 1 5.382131 5.382131 0.235738 -0.000000 335 O 2 3.232103 3.232103 -0.464205 -0.000000 336 O 2 3.231999 3.231999 -0.463997 0.000000 337 Cu 1 5.384394 5.384394 0.231213 0.000000 338 Cu 1 5.381241 5.381241 0.237517 0.000000 339 Cu 1 5.379522 5.379522 0.240955 -0.000000 340 Cu 1 5.382552 5.382552 0.234896 -0.000000 341 O 2 3.232775 3.232775 -0.465549 0.000000 342 O 2 3.233470 3.233470 -0.466940 0.000000 343 Cu 1 5.383451 5.383451 0.233097 0.000000 344 Cu 1 5.383020 5.383020 0.233959 0.000000 345 Cu 1 5.381888 5.381888 0.236223 0.000000 346 Cu 1 5.381685 5.381685 0.236630 -0.000000 347 O 2 3.233474 3.233474 -0.466948 0.000000 348 O 2 3.233848 3.233848 -0.467695 0.000000 349 Cu 1 5.382738 5.382738 0.234524 0.000000 350 Cu 1 5.379877 5.379877 0.240246 0.000000 351 Cu 1 5.382196 5.382196 0.235608 -0.000000 352 Cu 1 5.382074 5.382074 0.235851 0.000000 353 O 2 3.236240 3.236240 -0.472479 -0.000000 354 O 2 3.232834 3.232834 -0.465667 0.000000 355 Cu 1 5.385756 5.385756 0.228489 -0.000000 356 Cu 1 5.382617 5.382617 0.234766 -0.000000 357 Cu 1 5.377796 5.377796 0.244409 0.000000 358 Cu 1 5.384777 5.384777 0.230447 -0.000000 359 O 2 3.233472 3.233472 -0.466943 0.000000 360 O 2 3.233927 3.233927 -0.467854 0.000000 361 Cu 1 5.382381 5.382381 0.235238 -0.000000 362 Cu 1 5.386538 5.386538 0.226924 -0.000000 363 Cu 1 5.384805 5.384805 0.230390 -0.000000 364 Cu 1 5.381288 5.381288 0.237424 -0.000000 365 O 2 3.232981 3.232981 -0.465963 0.000000 366 O 2 3.232509 3.232509 -0.465018 0.000000 367 Cu 1 5.380366 5.380366 0.239268 -0.000000 368 Cu 1 5.383052 5.383052 0.233895 0.000000 369 Cu 1 5.382461 5.382461 0.235078 0.000000 370 Cu 1 5.378812 5.378812 0.242375 -0.000000 371 O 2 3.235084 3.235084 -0.470168 0.000000 372 O 2 3.233915 3.233915 -0.467831 0.000000 373 Cu 1 5.378594 5.378594 0.242812 -0.000000 374 Cu 1 5.385060 5.385060 0.229879 0.000000 375 Cu 1 5.383391 5.383391 0.233219 -0.000000 376 Cu 1 5.379787 5.379787 0.240426 -0.000000 377 O 2 3.233147 3.233147 -0.466293 0.000000 378 O 2 3.233970 3.233970 -0.467940 0.000000 379 Cu 1 5.381517 5.381517 0.236966 -0.000000 380 Cu 1 5.383678 5.383678 0.232644 0.000000 381 Cu 1 5.382953 5.382953 0.234093 -0.000000 382 Cu 1 5.379107 5.379107 0.241785 -0.000000 383 O 2 3.233425 3.233425 -0.466850 0.000000 384 O 2 3.231122 3.231122 -0.462243 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.373 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.688 5.688 -0.000 -0.377 4 Cu 1 11.000 5.688 5.688 -0.000 -0.376 5 O 2 6.000 2.623 2.623 0.000 0.754 6 O 2 6.000 2.624 2.624 0.000 0.753 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.688 5.688 -0.000 -0.376 9 Cu 1 11.000 5.689 5.689 -0.000 -0.377 10 Cu 1 11.000 5.687 5.687 0.000 -0.375 11 O 2 6.000 2.623 2.623 0.000 0.753 12 O 2 6.000 2.624 2.624 0.000 0.752 13 Cu 1 11.000 5.688 5.688 0.000 -0.376 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.624 2.624 0.000 0.752 18 O 2 6.000 2.624 2.624 0.000 0.753 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.690 5.690 0.000 -0.379 21 Cu 1 11.000 5.687 5.687 0.000 -0.375 22 Cu 1 11.000 5.688 5.688 0.000 -0.375 23 O 2 6.000 2.624 2.624 0.000 0.752 24 O 2 6.000 2.624 2.624 0.000 0.753 25 Cu 1 11.000 5.689 5.689 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.377 27 Cu 1 11.000 5.689 5.689 -0.000 -0.378 28 Cu 1 11.000 5.687 5.687 0.000 -0.373 29 O 2 6.000 2.623 2.623 0.000 0.753 30 O 2 6.000 2.623 2.623 -0.000 0.754 31 Cu 1 11.000 5.688 5.688 -0.000 -0.376 32 Cu 1 11.000 5.688 5.688 -0.000 -0.377 33 Cu 1 11.000 5.689 5.689 -0.000 -0.377 34 Cu 1 11.000 5.687 5.687 -0.000 -0.374 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 -0.000 0.755 37 Cu 1 11.000 5.688 5.688 -0.000 -0.376 38 Cu 1 11.000 5.689 5.689 -0.000 -0.377 39 Cu 1 11.000 5.687 5.687 -0.000 -0.374 40 Cu 1 11.000 5.688 5.688 -0.000 -0.376 41 O 2 6.000 2.623 2.623 0.000 0.754 42 O 2 6.000 2.623 2.623 0.000 0.753 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.377 45 Cu 1 11.000 5.688 5.688 0.000 -0.376 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.623 2.623 0.000 0.753 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.688 5.688 -0.000 -0.376 51 Cu 1 11.000 5.689 5.689 -0.000 -0.377 52 Cu 1 11.000 5.688 5.688 -0.000 -0.377 53 O 2 6.000 2.623 2.623 0.000 0.754 54 O 2 6.000 2.624 2.624 0.000 0.752 55 Cu 1 11.000 5.688 5.688 -0.000 -0.376 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.753 60 O 2 6.000 2.624 2.624 -0.000 0.753 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.688 5.688 -0.000 -0.377 63 Cu 1 11.000 5.688 5.688 -0.000 -0.377 64 Cu 1 11.000 5.688 5.688 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.752 66 O 2 6.000 2.624 2.624 -0.000 0.752 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.689 5.689 -0.000 -0.379 69 Cu 1 11.000 5.687 5.687 0.000 -0.373 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.623 2.623 -0.000 0.753 72 O 2 6.000 2.623 2.623 -0.000 0.754 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.624 2.624 0.000 0.752 78 O 2 6.000 2.624 2.624 -0.000 0.752 79 Cu 1 11.000 5.689 5.689 -0.000 -0.378 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.377 82 Cu 1 11.000 5.689 5.689 -0.000 -0.377 83 O 2 6.000 2.624 2.624 0.000 0.752 84 O 2 6.000 2.624 2.624 -0.000 0.752 85 Cu 1 11.000 5.688 5.688 0.000 -0.375 86 Cu 1 11.000 5.688 5.688 -0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.376 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.624 2.624 0.000 0.753 90 O 2 6.000 2.624 2.624 0.000 0.753 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.686 5.686 -0.000 -0.371 93 Cu 1 11.000 5.688 5.688 -0.000 -0.376 94 Cu 1 11.000 5.688 5.688 0.000 -0.375 95 O 2 6.000 2.624 2.624 0.000 0.752 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.687 5.687 0.000 -0.375 98 Cu 1 11.000 5.686 5.686 0.000 -0.372 99 Cu 1 11.000 5.689 5.689 -0.000 -0.379 100 Cu 1 11.000 5.688 5.688 -0.000 -0.377 101 O 2 6.000 2.624 2.624 -0.000 0.753 102 O 2 6.000 2.624 2.624 0.000 0.752 103 Cu 1 11.000 5.689 5.689 -0.000 -0.377 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 -0.000 -0.377 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.753 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.687 5.687 0.000 -0.375 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.688 5.688 -0.000 -0.376 113 O 2 6.000 2.624 2.624 0.000 0.753 114 O 2 6.000 2.623 2.623 -0.000 0.754 115 Cu 1 11.000 5.688 5.688 0.000 -0.376 116 Cu 1 11.000 5.688 5.688 -0.000 -0.376 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.688 5.688 -0.000 -0.376 119 O 2 6.000 2.623 2.623 -0.000 0.754 120 O 2 6.000 2.624 2.624 0.000 0.753 121 Cu 1 11.000 5.689 5.689 0.000 -0.377 122 Cu 1 11.000 5.688 5.688 0.000 -0.375 123 Cu 1 11.000 5.688 5.688 0.000 -0.376 124 Cu 1 11.000 5.685 5.685 0.000 -0.369 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.688 5.688 0.000 -0.376 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.377 130 Cu 1 11.000 5.689 5.689 -0.000 -0.377 131 O 2 6.000 2.624 2.624 0.000 0.753 132 O 2 6.000 2.624 2.624 -0.000 0.752 133 Cu 1 11.000 5.688 5.688 -0.000 -0.375 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.377 136 Cu 1 11.000 5.688 5.688 0.000 -0.377 137 O 2 6.000 2.624 2.624 0.000 0.751 138 O 2 6.000 2.624 2.624 0.000 0.752 139 Cu 1 11.000 5.687 5.687 0.000 -0.375 140 Cu 1 11.000 5.687 5.687 0.000 -0.375 141 Cu 1 11.000 5.686 5.686 0.000 -0.373 142 Cu 1 11.000 5.688 5.688 -0.000 -0.376 143 O 2 6.000 2.624 2.624 0.000 0.752 144 O 2 6.000 2.623 2.623 0.000 0.755 145 Cu 1 11.000 5.688 5.688 0.000 -0.376 146 Cu 1 11.000 5.688 5.688 -0.000 -0.376 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.372 149 O 2 6.000 2.624 2.624 0.000 0.752 150 O 2 6.000 2.623 2.623 0.000 0.753 151 Cu 1 11.000 5.688 5.688 0.000 -0.375 152 Cu 1 11.000 5.687 5.687 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.377 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.624 2.624 -0.000 0.751 156 O 2 6.000 2.623 2.623 -0.000 0.753 157 Cu 1 11.000 5.687 5.687 -0.000 -0.374 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.687 5.687 0.000 -0.374 160 Cu 1 11.000 5.690 5.690 -0.000 -0.379 161 O 2 6.000 2.624 2.624 -0.000 0.753 162 O 2 6.000 2.624 2.624 0.000 0.751 163 Cu 1 11.000 5.688 5.688 0.000 -0.377 164 Cu 1 11.000 5.688 5.688 -0.000 -0.375 165 Cu 1 11.000 5.686 5.686 0.000 -0.371 166 Cu 1 11.000 5.687 5.687 -0.000 -0.374 167 O 2 6.000 2.624 2.624 0.000 0.752 168 O 2 6.000 2.624 2.624 0.000 0.752 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.624 2.624 0.000 0.752 174 O 2 6.000 2.624 2.624 0.000 0.752 175 Cu 1 11.000 5.689 5.689 -0.000 -0.377 176 Cu 1 11.000 5.689 5.689 -0.000 -0.379 177 Cu 1 11.000 5.690 5.690 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.379 179 O 2 6.000 2.624 2.624 -0.000 0.752 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.377 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.379 185 O 2 6.000 2.623 2.623 -0.000 0.753 186 O 2 6.000 2.624 2.624 -0.000 0.753 187 Cu 1 11.000 5.689 5.689 -0.000 -0.378 188 Cu 1 11.000 5.687 5.687 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.373 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.624 2.624 -0.000 0.752 192 O 2 6.000 2.624 2.624 0.000 0.753 193 Cu 1 11.000 5.688 5.688 0.000 -0.376 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.379 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.754 198 O 2 6.000 2.623 2.623 0.000 0.754 199 Cu 1 11.000 5.689 5.689 -0.000 -0.377 200 Cu 1 11.000 5.689 5.689 -0.000 -0.379 201 Cu 1 11.000 5.688 5.688 -0.000 -0.377 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.623 2.623 0.000 0.755 204 O 2 6.000 2.624 2.624 0.000 0.752 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.377 209 O 2 6.000 2.623 2.623 0.000 0.753 210 O 2 6.000 2.624 2.624 0.000 0.753 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.685 5.685 0.000 -0.370 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.377 215 O 2 6.000 2.623 2.623 0.000 0.754 216 O 2 6.000 2.623 2.623 0.000 0.753 217 Cu 1 11.000 5.688 5.688 0.000 -0.377 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.688 5.688 -0.000 -0.376 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.624 2.624 0.000 0.752 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.688 5.688 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.376 227 O 2 6.000 2.624 2.624 -0.000 0.752 228 O 2 6.000 2.624 2.624 0.000 0.752 229 Cu 1 11.000 5.688 5.688 -0.000 -0.376 230 Cu 1 11.000 5.688 5.688 -0.000 -0.377 231 Cu 1 11.000 5.688 5.688 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.753 234 O 2 6.000 2.624 2.624 0.000 0.752 235 Cu 1 11.000 5.687 5.687 0.000 -0.374 236 Cu 1 11.000 5.687 5.687 0.000 -0.374 237 Cu 1 11.000 5.688 5.688 0.000 -0.375 238 Cu 1 11.000 5.688 5.688 0.000 -0.375 239 O 2 6.000 2.624 2.624 0.000 0.753 240 O 2 6.000 2.624 2.624 0.000 0.752 241 Cu 1 11.000 5.688 5.688 0.000 -0.375 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.688 5.688 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.754 246 O 2 6.000 2.624 2.624 0.000 0.752 247 Cu 1 11.000 5.688 5.688 -0.000 -0.377 248 Cu 1 11.000 5.688 5.688 -0.000 -0.376 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.379 251 O 2 6.000 2.624 2.624 0.000 0.752 252 O 2 6.000 2.623 2.623 0.000 0.753 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.686 5.686 0.000 -0.372 256 Cu 1 11.000 5.689 5.689 0.000 -0.379 257 O 2 6.000 2.623 2.623 0.000 0.754 258 O 2 6.000 2.624 2.624 -0.000 0.751 259 Cu 1 11.000 5.689 5.689 -0.000 -0.377 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.376 263 O 2 6.000 2.623 2.623 -0.000 0.753 264 O 2 6.000 2.624 2.624 -0.000 0.752 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.371 269 O 2 6.000 2.623 2.623 0.000 0.753 270 O 2 6.000 2.623 2.623 0.000 0.754 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.754 276 O 2 6.000 2.623 2.623 0.000 0.753 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.688 5.688 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.377 281 O 2 6.000 2.623 2.623 -0.000 0.754 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.686 5.686 -0.000 -0.372 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.623 2.623 0.000 0.754 288 O 2 6.000 2.623 2.623 -0.000 0.754 289 Cu 1 11.000 5.687 5.687 0.000 -0.375 290 Cu 1 11.000 5.686 5.686 0.000 -0.372 291 Cu 1 11.000 5.688 5.688 -0.000 -0.376 292 Cu 1 11.000 5.688 5.688 -0.000 -0.376 293 O 2 6.000 2.624 2.624 0.000 0.752 294 O 2 6.000 2.623 2.623 -0.000 0.754 295 Cu 1 11.000 5.690 5.690 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.377 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.689 5.689 -0.000 -0.379 299 O 2 6.000 2.624 2.624 -0.000 0.752 300 O 2 6.000 2.624 2.624 -0.000 0.752 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.689 5.689 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.377 305 O 2 6.000 2.623 2.623 0.000 0.754 306 O 2 6.000 2.624 2.624 -0.000 0.751 307 Cu 1 11.000 5.689 5.689 -0.000 -0.377 308 Cu 1 11.000 5.689 5.689 -0.000 -0.379 309 Cu 1 11.000 5.689 5.689 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.624 2.624 0.000 0.752 312 O 2 6.000 2.624 2.624 -0.000 0.752 313 Cu 1 11.000 5.690 5.690 -0.000 -0.379 314 Cu 1 11.000 5.689 5.689 -0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.378 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.624 2.624 -0.000 0.753 318 O 2 6.000 2.624 2.624 -0.000 0.753 319 Cu 1 11.000 5.688 5.688 -0.000 -0.376 320 Cu 1 11.000 5.689 5.689 -0.000 -0.379 321 Cu 1 11.000 5.687 5.687 0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.376 323 O 2 6.000 2.623 2.623 0.000 0.754 324 O 2 6.000 2.623 2.623 -0.000 0.753 325 Cu 1 11.000 5.687 5.687 -0.000 -0.375 326 Cu 1 11.000 5.688 5.688 0.000 -0.375 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.376 329 O 2 6.000 2.623 2.623 -0.000 0.753 330 O 2 6.000 2.623 2.623 -0.000 0.754 331 Cu 1 11.000 5.689 5.689 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 0.000 -0.376 333 Cu 1 11.000 5.689 5.689 -0.000 -0.378 334 Cu 1 11.000 5.688 5.688 -0.000 -0.377 335 O 2 6.000 2.624 2.624 -0.000 0.752 336 O 2 6.000 2.624 2.624 -0.000 0.753 337 Cu 1 11.000 5.688 5.688 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.688 5.688 -0.000 -0.377 341 O 2 6.000 2.623 2.623 0.000 0.754 342 O 2 6.000 2.624 2.624 0.000 0.752 343 Cu 1 11.000 5.686 5.686 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.686 5.686 0.000 -0.373 347 O 2 6.000 2.623 2.623 0.000 0.753 348 O 2 6.000 2.624 2.624 0.000 0.753 349 Cu 1 11.000 5.688 5.688 0.000 -0.376 350 Cu 1 11.000 5.685 5.685 0.000 -0.370 351 Cu 1 11.000 5.687 5.687 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.625 2.625 -0.000 0.751 354 O 2 6.000 2.624 2.624 0.000 0.753 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.753 360 O 2 6.000 2.624 2.624 -0.000 0.752 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.377 363 Cu 1 11.000 5.688 5.688 -0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.375 365 O 2 6.000 2.624 2.624 0.000 0.753 366 O 2 6.000 2.624 2.624 -0.000 0.751 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 -0.000 -0.374 370 Cu 1 11.000 5.686 5.686 0.000 -0.372 371 O 2 6.000 2.624 2.624 0.000 0.751 372 O 2 6.000 2.623 2.623 0.000 0.753 373 Cu 1 11.000 5.687 5.687 0.000 -0.374 374 Cu 1 11.000 5.685 5.685 0.000 -0.370 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.688 5.688 0.000 -0.377 377 O 2 6.000 2.624 2.624 0.000 0.753 378 O 2 6.000 2.624 2.624 0.000 0.752 379 Cu 1 11.000 5.687 5.687 0.000 -0.374 380 Cu 1 11.000 5.683 5.683 0.000 -0.367 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.624 2.624 0.000 0.752 384 O 2 6.000 2.623 2.623 0.000 0.754 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.725 28 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.725 110 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.725 116 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.725 139 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.725 140 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.725 145 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.725 159 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.725 178 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.725 202 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.725 208 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.725 230 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.725 232 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.725 290 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.725 325 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.663415526485551 -------- Informations at step = 2 ------------ Optimization Method = BFGS Total Energy = -14340.6634155265 Internal Pressure [bar] = -334.4070562880 Real energy change = 0.0131481254 Predicted change in energy = -0.0001633054 Scaling factor = 0.0000000000 Step size = 0.0095476858 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1883.166 Convergence check : Max. step size = 0.0095476858 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0006397019 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0017369446 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0002668252 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = -434.4070562880 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 3 -------------------------- CELL| Volume [angstrom^3]: 4822.248 CELL| Vector a [angstrom]: 16.893 0.000 0.000 |a| = 16.893 CELL| Vector b [angstrom]: -0.002 16.897 0.000 |b| = 16.897 CELL| Vector c [angstrom]: 0.003 0.000 16.893 |c| = 16.893 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.989 CELL| Angle (a,b), gamma [degree]: 90.005 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 17 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3229E-02 Volume (a.u.^3) 32542.1436 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 18 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32542.1436 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 19 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8719E-01 Volume (a.u.^3) 32542.1436 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 20 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5085 Volume (a.u.^3) 32542.1436 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 17 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 18 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 19 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 20 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 1 B(1) = 2.500000 B(2) = -2.000000 B(3) = 0.500000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 1 B(1) = 2.500000 B(2) = -2.000000 B(3) = 0.500000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 12.9 0.00003041 -14340.6496985082 -1.43E+04 2 OT LS 0.13E-01 5.6 -14340.6301961303 3 OT CG 0.13E-01 13.0 0.00003005 -14340.6480595179 1.64E-03 4 OT LS 0.11E-02 5.7 -14340.6464745975 5 OT CG 0.11E-02 13.1 0.00003002 -14340.6479217977 1.38E-04 6 OT LS 0.97E-04 5.6 -14340.6477844731 7 OT CG 0.97E-04 12.8 0.00003002 -14340.6479098315 1.20E-05 8 OT LS 0.85E-05 5.6 -14340.6478978684 9 OT CG 0.85E-05 12.9 0.00003002 -14340.6479087888 1.04E-06 10 OT LS 0.74E-06 5.5 -14340.6479077461 11 OT CG 0.74E-06 13.2 0.00003002 -14340.6479086979 9.09E-08 12 OT LS 0.64E-07 5.5 -14340.6479086071 13 OT CG 0.64E-07 12.9 0.00003002 -14340.6479086900 7.92E-09 14 OT LS 0.56E-08 5.5 -14340.6479086821 15 OT CG 0.56E-08 12.9 0.00003002 -14340.6479086893 6.89E-10 16 OT LS 0.49E-09 5.5 -14340.6479086886 17 OT CG 0.49E-09 12.8 0.00003002 -14340.6479086893 6.18E-11 18 OT LS 0.97E-09 5.6 -14340.6479086892 19 OT CG 0.97E-09 12.8 0.00003002 -14340.6479086892 1.20E-10 20 OT LS 0.85E-10 5.5 -14340.6479086890 21 OT CG 0.85E-10 12.9 0.00003002 -14340.6479086891 9.09E-12 22 OT LS 0.17E-09 5.5 -14340.6479086891 23 OT CG 0.17E-09 12.8 0.00003002 -14340.6479086891 2.18E-11 24 OT LS 0.34E-09 5.6 -14340.6479086891 25 OT CG 0.34E-09 12.8 0.00003002 -14340.6479086891 4.00E-11 26 OT LS 0.68E-09 5.5 -14340.6479086890 27 OT CG 0.68E-09 12.8 0.00003002 -14340.6479086890 8.37E-11 28 OT LS 0.14E-08 5.5 -14340.6479086889 29 OT CG 0.14E-08 12.8 0.00003002 -14340.6479086888 1.67E-10 30 OT LS 0.12E-09 5.5 -14340.6479086887 31 OT CG 0.12E-09 12.8 0.00003002 -14340.6479086888 1.46E-11 32 OT LS 0.24E-09 5.5 -14340.6479086888 33 OT CG 0.24E-09 12.8 0.00003002 -14340.6479086888 2.91E-11 34 OT LS 0.47E-09 5.6 -14340.6479086888 35 OT CG 0.47E-09 12.8 0.00003002 -14340.6479086887 6.00E-11 36 OT LS 0.95E-09 5.5 -14340.6479086887 37 OT CG 0.95E-09 12.8 0.00003002 -14340.6479086886 1.16E-10 38 OT LS 0.82E-10 5.5 -14340.6479086885 39 OT CG 0.82E-10 13.1 0.00003002 -14340.6479086886 9.09E-12 40 OT LS 0.16E-09 5.5 -14340.6479086886 41 OT CG 0.16E-09 12.8 0.00003002 -14340.6479086886 2.00E-11 42 OT LS 0.33E-09 5.6 -14340.6479086886 43 OT CG 0.33E-09 12.8 0.00003002 -14340.6479086885 4.00E-11 44 OT LS 0.66E-09 5.6 -14340.6479086885 45 OT CG 0.66E-09 12.8 0.00003002 -14340.6479086885 8.37E-11 46 OT LS 0.13E-08 5.5 -14340.6479086884 47 OT CG 0.13E-08 12.8 0.00003002 -14340.6479086883 1.62E-10 48 OT LS 0.11E-09 5.5 -14340.6479086881 49 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086883 1.09E-11 50 OT LS 0.23E-09 5.5 -14340.6479086883 51 OT CG 0.23E-09 12.8 0.00003002 -14340.6479086883 3.09E-11 52 OT LS 0.46E-09 5.5 -14340.6479086882 53 OT CG 0.46E-09 12.9 0.00003002 -14340.6479086882 5.82E-11 54 OT LS 0.92E-09 5.6 -14340.6479086881 55 OT CG 0.92E-09 12.9 0.00003002 -14340.6479086881 1.15E-10 56 OT LS 0.81E-10 5.5 -14340.6479086880 57 OT CG 0.81E-10 12.8 0.00003002 -14340.6479086881 9.09E-12 58 OT LS 0.16E-09 5.5 -14340.6479086881 59 OT CG 0.16E-09 12.9 0.00003002 -14340.6479086881 2.00E-11 60 OT LS 0.33E-09 5.5 -14340.6479086880 61 OT CG 0.33E-09 12.8 0.00003002 -14340.6479086880 3.82E-11 62 OT LS 0.65E-09 5.5 -14340.6479086880 63 OT CG 0.65E-09 13.0 0.00003002 -14340.6479086879 8.00E-11 64 OT LS 0.13E-08 5.6 -14340.6479086879 65 OT CG 0.13E-08 12.9 0.00003002 -14340.6479086878 1.62E-10 66 OT LS 0.11E-09 5.5 -14340.6479086876 67 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086878 1.27E-11 68 OT LS 0.23E-09 5.5 -14340.6479086877 69 OT CG 0.23E-09 12.8 0.00003002 -14340.6479086877 2.73E-11 70 OT LS 0.45E-09 5.5 -14340.6479086877 71 OT CG 0.45E-09 12.8 0.00003002 -14340.6479086877 5.82E-11 72 OT LS 0.91E-09 5.5 -14340.6479086876 73 OT CG 0.91E-09 12.9 0.00003002 -14340.6479086876 1.09E-10 74 OT LS 0.77E-10 5.6 -14340.6479086874 75 OT CG 0.77E-10 13.0 0.00003002 -14340.6479086876 1.09E-11 76 OT LS 0.15E-09 5.5 -14340.6479086875 77 OT CG 0.15E-09 12.9 0.00003002 -14340.6479086875 2.00E-11 78 OT LS 0.31E-09 5.5 -14340.6479086875 79 OT CG 0.31E-09 12.8 0.00003002 -14340.6479086875 3.82E-11 80 OT LS 0.62E-09 5.5 -14340.6479086875 81 OT CG 0.62E-09 12.8 0.00003002 -14340.6479086874 7.64E-11 82 OT LS 0.12E-08 5.6 -14340.6479086873 83 OT CG 0.12E-08 13.0 0.00003002 -14340.6479086873 1.51E-10 84 OT LS 0.11E-09 5.7 -14340.6479086871 85 OT CG 0.11E-09 12.8 0.00003002 -14340.6479086873 1.27E-11 86 OT LS 0.21E-09 5.5 -14340.6479086872 87 OT CG 0.21E-09 12.8 0.00003002 -14340.6479086872 2.73E-11 88 OT LS 0.42E-09 5.5 -14340.6479086872 89 OT CG 0.42E-09 12.8 0.00003002 -14340.6479086872 5.28E-11 90 OT LS 0.84E-09 5.5 -14340.6479086871 91 OT CG 0.84E-09 12.8 0.00003002 -14340.6479086871 1.02E-10 92 OT LS 0.73E-10 5.6 -14340.6479086870 93 OT CG 0.73E-10 13.0 0.00003002 -14340.6479086871 1.09E-11 94 OT LS 0.15E-09 5.6 -14340.6479086871 95 OT CG 0.15E-09 12.8 0.00003002 -14340.6479086870 1.64E-11 96 OT LS 0.29E-09 5.6 -14340.6479086870 97 OT CG 0.29E-09 12.8 0.00003002 -14340.6479086870 3.64E-11 98 OT LS 0.58E-09 5.5 -14340.6479086870 99 OT CG 0.58E-09 12.9 0.00003002 -14340.6479086869 7.28E-11 100 OT LS 0.12E-08 5.5 -14340.6479086869 101 OT CG 0.12E-08 12.8 0.00003002 -14340.6479086868 1.44E-10 102 OT LS 0.10E-09 5.5 -14340.6479086867 103 OT CG 0.10E-09 13.0 0.00003002 -14340.6479086868 1.27E-11 104 OT LS 0.20E-09 5.5 -14340.6479086868 105 OT CG 0.20E-09 12.9 0.00003002 -14340.6479086868 2.55E-11 106 OT LS 0.40E-09 5.5 -14340.6479086867 107 OT CG 0.40E-09 12.8 0.00003002 -14340.6479086867 4.73E-11 108 OT LS 0.81E-09 5.5 -14340.6479086867 109 OT CG 0.81E-09 12.8 0.00003002 -14340.6479086866 9.82E-11 110 OT LS 0.16E-08 5.5 -14340.6479086865 111 OT CG 0.16E-08 12.7 0.00003002 -14340.6479086864 2.00E-10 112 OT LS 0.14E-09 5.6 -14340.6479086862 113 OT CG 0.14E-09 13.0 0.00003002 -14340.6479086864 1.82E-11 114 OT LS 0.28E-09 5.5 -14340.6479086864 115 OT CG 0.28E-09 12.9 0.00003002 -14340.6479086864 3.46E-11 116 OT LS 0.56E-09 5.5 -14340.6479086863 117 OT CG 0.56E-09 12.8 0.00003002 -14340.6479086863 6.91E-11 118 OT LS 0.11E-08 5.5 -14340.6479086862 119 OT CG 0.11E-08 12.9 0.00003002 -14340.6479086862 1.36E-10 120 OT LS 0.98E-10 5.5 -14340.6479086860 121 OT CG 0.98E-10 12.8 0.00003002 -14340.6479086861 1.09E-11 122 OT LS 0.20E-09 5.5 -14340.6479086861 123 OT CG 0.20E-09 13.0 0.00003002 -14340.6479086861 2.73E-11 124 OT LS 0.39E-09 5.5 -14340.6479086861 125 OT CG 0.39E-09 12.9 0.00003002 -14340.6479086861 4.73E-11 126 OT LS 0.79E-09 5.5 -14340.6479086860 127 OT CG 0.79E-09 12.8 0.00003002 -14340.6479086860 9.46E-11 128 OT LS 0.16E-08 5.6 -14340.6479086859 129 OT CG 0.16E-08 12.8 0.00003002 -14340.6479086858 1.96E-10 130 OT LS 0.14E-09 5.5 -14340.6479086856 131 OT CG 0.14E-09 12.8 0.00003002 -14340.6479086858 1.64E-11 132 OT LS 0.27E-09 5.5 -14340.6479086857 133 OT CG 0.27E-09 12.9 0.00003002 -14340.6479086857 3.27E-11 134 OT LS 0.55E-09 5.5 -14340.6479086857 135 OT CG 0.55E-09 13.0 0.00003002 -14340.6479086857 6.91E-11 136 OT LS 0.11E-08 5.5 -14340.6479086856 137 OT CG 0.11E-08 12.8 0.00003002 -14340.6479086855 1.36E-10 138 OT LS 0.97E-10 5.6 -14340.6479086854 139 OT CG 0.97E-10 12.8 0.00003002 -14340.6479086855 1.09E-11 140 OT LS 0.19E-09 5.5 -14340.6479086855 141 OT CG 0.19E-09 12.8 0.00003002 -14340.6479086855 2.36E-11 142 OT LS 0.39E-09 5.5 -14340.6479086855 143 OT CG 0.39E-09 12.9 0.00003002 -14340.6479086854 4.73E-11 144 OT LS 0.78E-09 5.5 -14340.6479086854 145 OT CG 0.78E-09 13.0 0.00003002 -14340.6479086853 9.64E-11 146 OT LS 0.16E-08 5.5 -14340.6479086852 147 OT CG 0.16E-08 12.8 0.00003002 -14340.6479086852 1.93E-10 148 OT LS 0.14E-09 5.5 -14340.6479086850 149 OT CG 0.14E-09 12.8 0.00003002 -14340.6479086851 1.46E-11 150 OT LS 0.27E-09 5.6 -14340.6479086851 151 OT CG 0.27E-09 12.8 0.00003002 -14340.6479086851 3.46E-11 152 OT LS 0.54E-09 5.5 -14340.6479086851 153 OT CG 0.54E-09 12.9 0.00003002 -14340.6479086850 6.73E-11 154 OT LS 0.11E-08 5.6 -14340.6479086850 155 OT CG 0.11E-08 13.0 0.00003002 -14340.6479086849 1.33E-10 156 OT LS 0.94E-10 5.5 -14340.6479086848 157 OT CG 0.94E-10 12.8 0.00003002 -14340.6479086849 1.27E-11 158 OT LS 0.19E-09 5.5 -14340.6479086849 159 OT CG 0.19E-09 12.8 0.00003002 -14340.6479086849 2.18E-11 160 OT LS 0.38E-09 5.5 -14340.6479086848 161 OT CG 0.38E-09 12.8 0.00003002 -14340.6479086848 4.73E-11 162 OT LS 0.75E-09 5.5 -14340.6479086848 163 OT CG 0.75E-09 12.8 0.00003002 -14340.6479086847 9.09E-11 164 OT LS 0.15E-08 5.6 -14340.6479086846 165 OT CG 0.15E-08 12.9 0.00003002 -14340.6479086845 1.87E-10 166 OT LS 0.13E-09 5.5 -14340.6479086844 167 OT CG 0.13E-09 12.8 0.00003002 -14340.6479086845 1.64E-11 168 OT LS 0.26E-09 5.5 -14340.6479086845 169 OT CG 0.26E-09 12.8 0.00003002 -14340.6479086845 3.09E-11 170 OT LS 0.52E-09 5.5 -14340.6479086845 171 OT CG 0.52E-09 12.8 0.00003002 -14340.6479086844 6.55E-11 172 OT LS 0.10E-08 5.5 -14340.6479086844 173 OT CG 0.10E-08 12.9 0.00003002 -14340.6479086843 1.27E-10 174 OT LS 0.90E-10 5.5 -14340.6479086842 175 OT CG 0.90E-10 12.9 0.00003002 -14340.6479086843 1.27E-11 176 OT LS 0.18E-09 5.6 -14340.6479086843 177 OT CG 0.18E-09 12.8 0.00003002 -14340.6479086843 2.36E-11 178 OT LS 0.36E-09 5.5 -14340.6479086842 179 OT CG 0.36E-09 12.8 0.00003002 -14340.6479086842 4.18E-11 180 OT LS 0.72E-09 5.6 -14340.6479086842 181 OT CG 0.72E-09 12.8 0.00003002 -14340.6479086841 8.91E-11 182 OT LS 0.14E-08 5.5 -14340.6479086840 183 OT CG 0.14E-08 12.9 0.00003002 -14340.6479086840 1.76E-10 184 OT LS 0.12E-09 5.6 -14340.6479086838 185 OT CG 0.12E-09 12.8 0.00003002 -14340.6479086839 1.64E-11 186 OT LS 0.25E-09 5.7 -14340.6479086839 187 OT CG 0.25E-09 12.8 0.00003002 -14340.6479086839 3.09E-11 188 OT LS 0.49E-09 5.6 -14340.6479086839 189 OT CG 0.49E-09 13.0 0.00003002 -14340.6479086838 6.18E-11 190 OT LS 0.99E-09 5.5 -14340.6479086838 191 OT CG 0.99E-09 12.8 0.00003002 -14340.6479086837 1.20E-10 192 OT LS 0.86E-10 5.5 -14340.6479086836 193 OT CG 0.86E-10 13.0 0.00003002 -14340.6479086837 1.09E-11 194 OT LS 0.17E-09 5.6 -14340.6479086837 195 OT CG 0.17E-09 12.9 0.00003002 -14340.6479086837 2.00E-11 196 OT LS 0.34E-09 5.6 -14340.6479086837 197 OT CG 0.34E-09 12.8 0.00003002 -14340.6479086837 4.18E-11 198 OT LS 0.68E-09 5.6 -14340.6479086836 199 OT CG 0.68E-09 12.8 0.00003002 -14340.6479086836 8.73E-11 200 OT LS 0.14E-08 5.5 -14340.6479086835 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995125664 0.0004874336 Core density on regular grids: 3583.9999686466 -0.0000313534 Total charge density on r-space grids: 0.0004560802 Total charge density g-space grids: 0.0004560802 Overlap energy of the core charge distribution: 0.00003128205134 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.27065177920304 Hartree energy: 2736.88727119039186 Exchange-correlation energy: -2446.17459728211225 Dispersion energy: -3.53112201381731 DFT+U energy: 20.36430584558013 Total energy: -14340.64790868348427 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000150028 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.377224 5.377224 0.245552 -0.000000 2 Cu 1 5.384720 5.384720 0.230559 -0.000000 3 Cu 1 5.383214 5.383214 0.233572 -0.000000 4 Cu 1 5.384510 5.384510 0.230981 -0.000000 5 O 2 3.230931 3.230931 -0.461861 0.000000 6 O 2 3.234303 3.234303 -0.468605 0.000000 7 Cu 1 5.383115 5.383115 0.233769 -0.000000 8 Cu 1 5.385080 5.385080 0.229841 -0.000000 9 Cu 1 5.383472 5.383472 0.233056 -0.000000 10 Cu 1 5.378380 5.378380 0.243240 -0.000000 11 O 2 3.233601 3.233601 -0.467202 0.000000 12 O 2 3.234657 3.234657 -0.469313 0.000000 13 Cu 1 5.383034 5.383034 0.233932 -0.000000 14 Cu 1 5.388320 5.388320 0.223359 -0.000000 15 Cu 1 5.383837 5.383837 0.232326 -0.000000 16 Cu 1 5.382211 5.382211 0.235578 -0.000000 17 O 2 3.233929 3.233929 -0.467858 0.000000 18 O 2 3.233511 3.233511 -0.467022 0.000000 19 Cu 1 5.380678 5.380679 0.238643 -0.000000 20 Cu 1 5.388758 5.388758 0.222485 -0.000000 21 Cu 1 5.379948 5.379948 0.240104 -0.000000 22 Cu 1 5.382245 5.382245 0.235511 -0.000000 23 O 2 3.232690 3.232690 -0.465380 0.000000 24 O 2 3.233310 3.233309 -0.466619 0.000000 25 Cu 1 5.385773 5.385773 0.228453 -0.000000 26 Cu 1 5.386679 5.386680 0.226641 -0.000000 27 Cu 1 5.383258 5.383259 0.233483 -0.000000 28 Cu 1 5.381082 5.381082 0.237835 0.000000 29 O 2 3.232692 3.232692 -0.465385 0.000000 30 O 2 3.231690 3.231690 -0.463379 0.000000 31 Cu 1 5.388447 5.388447 0.223107 -0.000000 32 Cu 1 5.383133 5.383133 0.233733 -0.000000 33 Cu 1 5.381080 5.381080 0.237840 -0.000000 34 Cu 1 5.382917 5.382917 0.234166 -0.000000 35 O 2 3.232476 3.232476 -0.464952 0.000000 36 O 2 3.231831 3.231831 -0.463661 0.000000 37 Cu 1 5.388078 5.388078 0.223843 -0.000000 38 Cu 1 5.386279 5.386279 0.227442 -0.000000 39 Cu 1 5.377043 5.377043 0.245915 -0.000000 40 Cu 1 5.384465 5.384465 0.231070 -0.000000 41 O 2 3.231361 3.231361 -0.462722 0.000000 42 O 2 3.232401 3.232401 -0.464801 0.000000 43 Cu 1 5.387205 5.387205 0.225591 0.000000 44 Cu 1 5.387457 5.387457 0.225086 -0.000000 45 Cu 1 5.379770 5.379770 0.240461 -0.000000 46 Cu 1 5.383769 5.383769 0.232462 -0.000000 47 O 2 3.231193 3.231193 -0.462387 0.000000 48 O 2 3.232445 3.232445 -0.464890 0.000000 49 Cu 1 5.389364 5.389364 0.221272 -0.000000 50 Cu 1 5.383812 5.383813 0.232375 -0.000000 51 Cu 1 5.379314 5.379314 0.241372 -0.000000 52 Cu 1 5.383665 5.383665 0.232670 -0.000000 53 O 2 3.230841 3.230841 -0.461682 0.000000 54 O 2 3.235064 3.235064 -0.470128 0.000000 55 Cu 1 5.385071 5.385071 0.229857 -0.000000 56 Cu 1 5.382255 5.382255 0.235490 -0.000000 57 Cu 1 5.379969 5.379969 0.240062 -0.000000 58 Cu 1 5.386758 5.386758 0.226484 -0.000000 59 O 2 3.231695 3.231695 -0.463391 0.000000 60 O 2 3.235203 3.235203 -0.470405 0.000000 61 Cu 1 5.385183 5.385183 0.229634 -0.000000 62 Cu 1 5.384741 5.384741 0.230517 -0.000000 63 Cu 1 5.380124 5.380124 0.239752 -0.000000 64 Cu 1 5.383260 5.383260 0.233479 -0.000000 65 O 2 3.233991 3.233991 -0.467981 0.000000 66 O 2 3.234622 3.234622 -0.469244 0.000000 67 Cu 1 5.389193 5.389193 0.221614 -0.000000 68 Cu 1 5.388735 5.388735 0.222531 -0.000000 69 Cu 1 5.375081 5.375081 0.249839 -0.000000 70 Cu 1 5.385384 5.385384 0.229232 -0.000000 71 O 2 3.230640 3.230640 -0.461281 0.000000 72 O 2 3.231082 3.231082 -0.462164 0.000000 73 Cu 1 5.383792 5.383792 0.232415 -0.000000 74 Cu 1 5.384436 5.384436 0.231128 -0.000000 75 Cu 1 5.383617 5.383617 0.232765 -0.000000 76 Cu 1 5.383790 5.383790 0.232420 -0.000000 77 O 2 3.232359 3.232359 -0.464718 0.000000 78 O 2 3.234285 3.234285 -0.468571 0.000000 79 Cu 1 5.379781 5.379781 0.240437 0.000000 80 Cu 1 5.384237 5.384237 0.231526 -0.000000 81 Cu 1 5.384632 5.384632 0.230736 -0.000000 82 Cu 1 5.383080 5.383080 0.233839 -0.000000 83 O 2 3.234304 3.234304 -0.468608 0.000000 84 O 2 3.236115 3.236115 -0.472231 0.000000 85 Cu 1 5.381344 5.381344 0.237312 -0.000000 86 Cu 1 5.386874 5.386874 0.226252 -0.000000 87 Cu 1 5.381196 5.381196 0.237607 -0.000000 88 Cu 1 5.381486 5.381486 0.237029 -0.000000 89 O 2 3.234268 3.234268 -0.468536 0.000000 90 O 2 3.233837 3.233837 -0.467674 0.000000 91 Cu 1 5.380120 5.380121 0.239759 -0.000000 92 Cu 1 5.385681 5.385681 0.228639 0.000000 93 Cu 1 5.383222 5.383222 0.233557 -0.000000 94 Cu 1 5.382838 5.382838 0.234324 0.000000 95 O 2 3.234138 3.234138 -0.468276 0.000000 96 O 2 3.231261 3.231261 -0.462523 0.000000 97 Cu 1 5.379443 5.379443 0.241115 0.000000 98 Cu 1 5.385698 5.385698 0.228605 0.000000 99 Cu 1 5.385484 5.385484 0.229031 -0.000000 100 Cu 1 5.383526 5.383526 0.232948 -0.000000 101 O 2 3.233585 3.233585 -0.467171 0.000000 102 O 2 3.232595 3.232595 -0.465190 0.000000 103 Cu 1 5.385687 5.385687 0.228626 -0.000000 104 Cu 1 5.385660 5.385660 0.228680 -0.000000 105 Cu 1 5.382258 5.382258 0.235485 -0.000000 106 Cu 1 5.384054 5.384054 0.231892 -0.000000 107 O 2 3.233819 3.233819 -0.467638 -0.000000 108 O 2 3.232733 3.232733 -0.465467 0.000000 109 Cu 1 5.383576 5.383576 0.232847 -0.000000 110 Cu 1 5.382449 5.382449 0.235102 0.000000 111 Cu 1 5.382428 5.382428 0.235144 -0.000000 112 Cu 1 5.382942 5.382942 0.234116 -0.000000 113 O 2 3.234449 3.234449 -0.468898 0.000000 114 O 2 3.232983 3.232983 -0.465965 0.000000 115 Cu 1 5.381209 5.381209 0.237581 -0.000000 116 Cu 1 5.385129 5.385129 0.229742 0.000000 117 Cu 1 5.382121 5.382121 0.235758 -0.000000 118 Cu 1 5.383245 5.383245 0.233511 -0.000000 119 O 2 3.233906 3.233906 -0.467811 0.000000 120 O 2 3.233716 3.233716 -0.467432 0.000000 121 Cu 1 5.385337 5.385337 0.229327 0.000000 122 Cu 1 5.382321 5.382321 0.235358 -0.000000 123 Cu 1 5.382804 5.382804 0.234393 -0.000000 124 Cu 1 5.382831 5.382831 0.234338 0.000000 125 O 2 3.234014 3.234014 -0.468027 -0.000000 126 O 2 3.231737 3.231737 -0.463473 0.000000 127 Cu 1 5.383655 5.383655 0.232690 0.000000 128 Cu 1 5.382525 5.382525 0.234950 -0.000000 129 Cu 1 5.383992 5.383992 0.232016 -0.000000 130 Cu 1 5.384317 5.384317 0.231366 0.000000 131 O 2 3.233835 3.233835 -0.467671 0.000000 132 O 2 3.234389 3.234389 -0.468778 0.000000 133 Cu 1 5.383733 5.383733 0.232534 0.000000 134 Cu 1 5.381701 5.381701 0.236598 -0.000000 135 Cu 1 5.385979 5.385979 0.228043 -0.000000 136 Cu 1 5.382240 5.382240 0.235521 -0.000000 137 O 2 3.235504 3.235504 -0.471007 0.000000 138 O 2 3.234825 3.234825 -0.469650 0.000000 139 Cu 1 5.383275 5.383275 0.233450 0.000000 140 Cu 1 5.384275 5.384275 0.231451 0.000000 141 Cu 1 5.381958 5.381958 0.236083 -0.000000 142 Cu 1 5.385285 5.385285 0.229430 0.000000 143 O 2 3.234461 3.234460 -0.468921 0.000000 144 O 2 3.231860 3.231859 -0.463719 0.000000 145 Cu 1 5.384677 5.384677 0.230646 -0.000000 146 Cu 1 5.382541 5.382541 0.234918 0.000000 147 Cu 1 5.382668 5.382668 0.234663 -0.000000 148 Cu 1 5.384563 5.384562 0.230875 0.000000 149 O 2 3.233931 3.233931 -0.467861 0.000000 150 O 2 3.232444 3.232443 -0.464887 0.000000 151 Cu 1 5.382424 5.382424 0.235153 0.000000 152 Cu 1 5.378374 5.378374 0.243253 -0.000000 153 Cu 1 5.386314 5.386314 0.227372 0.000000 154 Cu 1 5.387182 5.387182 0.225637 -0.000000 155 O 2 3.235711 3.235711 -0.471423 0.000000 156 O 2 3.232431 3.232431 -0.464863 0.000000 157 Cu 1 5.383346 5.383346 0.233307 0.000000 158 Cu 1 5.382881 5.382881 0.234238 0.000000 159 Cu 1 5.380643 5.380643 0.238714 -0.000000 160 Cu 1 5.383415 5.383415 0.233169 -0.000000 161 O 2 3.234895 3.234895 -0.469789 -0.000000 162 O 2 3.234914 3.234914 -0.469828 0.000000 163 Cu 1 5.386936 5.386936 0.226127 0.000000 164 Cu 1 5.383613 5.383613 0.232774 0.000000 165 Cu 1 5.378937 5.378937 0.242125 -0.000000 166 Cu 1 5.383624 5.383624 0.232752 0.000000 167 O 2 3.234313 3.234313 -0.468625 0.000000 168 O 2 3.232996 3.232996 -0.465991 0.000000 169 Cu 1 5.382950 5.382950 0.234100 0.000000 170 Cu 1 5.386790 5.386790 0.226420 0.000000 171 Cu 1 5.378932 5.378932 0.242136 -0.000000 172 Cu 1 5.384072 5.384072 0.231857 -0.000000 173 O 2 3.233845 3.233845 -0.467689 0.000000 174 O 2 3.233310 3.233310 -0.466621 0.000000 175 Cu 1 5.380466 5.380466 0.239069 -0.000000 176 Cu 1 5.385986 5.385986 0.228027 -0.000000 177 Cu 1 5.387278 5.387278 0.225443 -0.000000 178 Cu 1 5.388658 5.388658 0.222685 -0.000000 179 O 2 3.235045 3.235045 -0.470090 0.000000 180 O 2 3.231029 3.231029 -0.462058 0.000000 181 Cu 1 5.385272 5.385272 0.229456 0.000000 182 Cu 1 5.385523 5.385523 0.228953 0.000000 183 Cu 1 5.385291 5.385291 0.229417 -0.000000 184 Cu 1 5.383168 5.383168 0.233665 -0.000000 185 O 2 3.234227 3.234227 -0.468453 0.000000 186 O 2 3.233017 3.233017 -0.466034 0.000000 187 Cu 1 5.383421 5.383421 0.233159 -0.000000 188 Cu 1 5.386551 5.386551 0.226897 0.000000 189 Cu 1 5.378612 5.378612 0.242776 -0.000000 190 Cu 1 5.384281 5.384281 0.231437 -0.000000 191 O 2 3.235259 3.235259 -0.470518 0.000000 192 O 2 3.232651 3.232651 -0.465302 0.000000 193 Cu 1 5.385718 5.385718 0.228564 -0.000000 194 Cu 1 5.385304 5.385304 0.229392 -0.000000 195 Cu 1 5.384741 5.384741 0.230518 -0.000000 196 Cu 1 5.384358 5.384358 0.231284 -0.000000 197 O 2 3.229729 3.229729 -0.459457 0.000000 198 O 2 3.231439 3.231439 -0.462877 0.000000 199 Cu 1 5.381374 5.381374 0.237251 -0.000000 200 Cu 1 5.389978 5.389978 0.220044 -0.000000 201 Cu 1 5.381929 5.381929 0.236143 -0.000000 202 Cu 1 5.382114 5.382114 0.235773 -0.000000 203 O 2 3.228763 3.228763 -0.457526 0.000000 204 O 2 3.233429 3.233429 -0.466858 0.000000 205 Cu 1 5.386760 5.386761 0.226479 -0.000000 206 Cu 1 5.386391 5.386391 0.227218 -0.000000 207 Cu 1 5.385358 5.385358 0.229283 -0.000000 208 Cu 1 5.383680 5.383680 0.232641 -0.000000 209 O 2 3.230362 3.230362 -0.460725 0.000000 210 O 2 3.232156 3.232156 -0.464312 0.000000 211 Cu 1 5.384054 5.384054 0.231892 -0.000000 212 Cu 1 5.384890 5.384890 0.230220 0.000000 213 Cu 1 5.381887 5.381887 0.236227 -0.000000 214 Cu 1 5.383082 5.383083 0.233835 -0.000000 215 O 2 3.231429 3.231429 -0.462858 0.000000 216 O 2 3.231252 3.231252 -0.462505 0.000000 217 Cu 1 5.382891 5.382891 0.234217 -0.000000 218 Cu 1 5.384863 5.384863 0.230273 -0.000000 219 Cu 1 5.383115 5.383115 0.233770 -0.000000 220 Cu 1 5.384178 5.384178 0.231645 0.000000 221 O 2 3.230929 3.230929 -0.461858 0.000000 222 O 2 3.235050 3.235050 -0.470099 0.000000 223 Cu 1 5.383940 5.383940 0.232120 0.000000 224 Cu 1 5.382933 5.382934 0.234133 -0.000000 225 Cu 1 5.383245 5.383245 0.233510 -0.000000 226 Cu 1 5.380858 5.380858 0.238285 -0.000000 227 O 2 3.233909 3.233909 -0.467817 0.000000 228 O 2 3.234941 3.234941 -0.469882 0.000000 229 Cu 1 5.380242 5.380242 0.239515 -0.000000 230 Cu 1 5.386408 5.386408 0.227184 0.000000 231 Cu 1 5.379809 5.379809 0.240382 -0.000000 232 Cu 1 5.384367 5.384367 0.231267 0.000000 233 O 2 3.232105 3.232105 -0.464209 0.000000 234 O 2 3.233929 3.233929 -0.467859 0.000000 235 Cu 1 5.378106 5.378106 0.243789 0.000000 236 Cu 1 5.383021 5.383021 0.233957 0.000000 237 Cu 1 5.382374 5.382374 0.235252 -0.000000 238 Cu 1 5.384385 5.384385 0.231229 0.000000 239 O 2 3.232147 3.232147 -0.464293 0.000000 240 O 2 3.233162 3.233162 -0.466324 0.000000 241 Cu 1 5.381704 5.381704 0.236592 0.000000 242 Cu 1 5.381791 5.381791 0.236418 -0.000000 243 Cu 1 5.384031 5.384031 0.231938 -0.000000 244 Cu 1 5.385262 5.385262 0.229476 -0.000000 245 O 2 3.231056 3.231056 -0.462112 0.000000 246 O 2 3.234464 3.234464 -0.468927 0.000000 247 Cu 1 5.381932 5.381932 0.236136 -0.000000 248 Cu 1 5.382447 5.382447 0.235105 -0.000000 249 Cu 1 5.381517 5.381517 0.236966 -0.000000 250 Cu 1 5.384870 5.384870 0.230261 -0.000000 251 O 2 3.233910 3.233910 -0.467820 0.000000 252 O 2 3.232823 3.232823 -0.465647 0.000000 253 Cu 1 5.384914 5.384914 0.230172 0.000000 254 Cu 1 5.383002 5.383002 0.233996 -0.000000 255 Cu 1 5.376610 5.376610 0.246780 -0.000000 256 Cu 1 5.384853 5.384853 0.230294 0.000000 257 O 2 3.232256 3.232256 -0.464513 0.000000 258 O 2 3.234339 3.234339 -0.468678 0.000000 259 Cu 1 5.384690 5.384690 0.230619 -0.000000 260 Cu 1 5.384459 5.384459 0.231081 0.000000 261 Cu 1 5.380202 5.380202 0.239595 -0.000000 262 Cu 1 5.381882 5.381882 0.236235 -0.000000 263 O 2 3.233189 3.233189 -0.466377 0.000000 264 O 2 3.234305 3.234305 -0.468611 0.000000 265 Cu 1 5.384238 5.384238 0.231524 -0.000000 266 Cu 1 5.390824 5.390824 0.218351 0.000000 267 Cu 1 5.385588 5.385588 0.228825 -0.000000 268 Cu 1 5.377401 5.377401 0.245198 -0.000000 269 O 2 3.231473 3.231473 -0.462947 0.000000 270 O 2 3.230584 3.230584 -0.461168 0.000000 271 Cu 1 5.386052 5.386052 0.227896 -0.000000 272 Cu 1 5.393141 5.393142 0.213717 -0.000000 273 Cu 1 5.385475 5.385475 0.229051 -0.000000 274 Cu 1 5.384479 5.384479 0.231042 -0.000000 275 O 2 3.230657 3.230657 -0.461315 0.000000 276 O 2 3.229608 3.229608 -0.459215 0.000000 277 Cu 1 5.387305 5.387305 0.225389 -0.000000 278 Cu 1 5.383836 5.383835 0.232329 0.000000 279 Cu 1 5.385235 5.385235 0.229530 -0.000000 280 Cu 1 5.380925 5.380925 0.238151 -0.000000 281 O 2 3.230853 3.230853 -0.461706 0.000000 282 O 2 3.230024 3.230024 -0.460047 0.000000 283 Cu 1 5.384178 5.384178 0.231644 -0.000000 284 Cu 1 5.389388 5.389388 0.221225 0.000000 285 Cu 1 5.384894 5.384894 0.230212 -0.000000 286 Cu 1 5.380205 5.380205 0.239589 -0.000000 287 O 2 3.231680 3.231680 -0.463360 0.000000 288 O 2 3.231450 3.231450 -0.462900 0.000000 289 Cu 1 5.379798 5.379798 0.240403 -0.000000 290 Cu 1 5.380974 5.380974 0.238052 -0.000000 291 Cu 1 5.387758 5.387758 0.224483 -0.000000 292 Cu 1 5.383009 5.383009 0.233982 -0.000000 293 O 2 3.231058 3.231058 -0.462116 0.000000 294 O 2 3.232919 3.232919 -0.465839 0.000000 295 Cu 1 5.383097 5.383097 0.233807 -0.000000 296 Cu 1 5.384053 5.384053 0.231895 0.000000 297 Cu 1 5.385625 5.385625 0.228750 -0.000000 298 Cu 1 5.384282 5.384282 0.231435 -0.000000 299 O 2 3.233171 3.233171 -0.466343 0.000000 300 O 2 3.234823 3.234823 -0.469646 -0.000000 301 Cu 1 5.383617 5.383617 0.232766 -0.000000 302 Cu 1 5.384232 5.384232 0.231535 -0.000000 303 Cu 1 5.382049 5.382049 0.235903 -0.000000 304 Cu 1 5.381701 5.381701 0.236599 -0.000000 305 O 2 3.231873 3.231873 -0.463745 0.000000 306 O 2 3.234655 3.234655 -0.469311 0.000000 307 Cu 1 5.381149 5.381150 0.237701 -0.000000 308 Cu 1 5.385345 5.385345 0.229310 -0.000000 309 Cu 1 5.386918 5.386918 0.226165 -0.000000 310 Cu 1 5.383945 5.383945 0.232110 -0.000000 311 O 2 3.232377 3.232376 -0.464753 0.000000 312 O 2 3.234220 3.234220 -0.468440 -0.000000 313 Cu 1 5.386210 5.386210 0.227580 -0.000000 314 Cu 1 5.383527 5.383527 0.232947 -0.000000 315 Cu 1 5.383231 5.383231 0.233538 -0.000000 316 Cu 1 5.387754 5.387754 0.224491 -0.000000 317 O 2 3.233899 3.233899 -0.467797 0.000000 318 O 2 3.232623 3.232623 -0.465246 0.000000 319 Cu 1 5.385561 5.385561 0.228877 -0.000000 320 Cu 1 5.384104 5.384104 0.231792 -0.000000 321 Cu 1 5.379542 5.379542 0.240916 -0.000000 322 Cu 1 5.382142 5.382142 0.235716 -0.000000 323 O 2 3.232901 3.232901 -0.465803 0.000000 324 O 2 3.232483 3.232483 -0.464965 0.000000 325 Cu 1 5.383779 5.383779 0.232442 -0.000000 326 Cu 1 5.385000 5.385000 0.230000 0.000000 327 Cu 1 5.380106 5.380106 0.239789 -0.000000 328 Cu 1 5.384198 5.384198 0.231605 -0.000000 329 O 2 3.233516 3.233516 -0.467031 -0.000000 330 O 2 3.231766 3.231766 -0.463532 0.000000 331 Cu 1 5.385538 5.385538 0.228925 0.000000 332 Cu 1 5.386089 5.386089 0.227823 -0.000000 333 Cu 1 5.384968 5.384968 0.230064 -0.000000 334 Cu 1 5.382214 5.382214 0.235573 -0.000000 335 O 2 3.232606 3.232606 -0.465212 -0.000000 336 O 2 3.231975 3.231975 -0.463951 0.000000 337 Cu 1 5.384688 5.384688 0.230625 0.000000 338 Cu 1 5.381517 5.381517 0.236966 0.000000 339 Cu 1 5.379398 5.379398 0.241204 -0.000000 340 Cu 1 5.382415 5.382415 0.235170 -0.000000 341 O 2 3.232811 3.232811 -0.465623 0.000000 342 O 2 3.233337 3.233337 -0.466673 0.000000 343 Cu 1 5.383551 5.383551 0.232897 0.000000 344 Cu 1 5.383639 5.383639 0.232721 -0.000000 345 Cu 1 5.381966 5.381966 0.236068 0.000000 346 Cu 1 5.381771 5.381771 0.236459 -0.000000 347 O 2 3.233566 3.233566 -0.467131 0.000000 348 O 2 3.233142 3.233141 -0.466283 0.000000 349 Cu 1 5.382677 5.382677 0.234645 0.000000 350 Cu 1 5.380075 5.380075 0.239850 0.000000 351 Cu 1 5.381721 5.381721 0.236557 -0.000000 352 Cu 1 5.382557 5.382557 0.234886 -0.000000 353 O 2 3.236077 3.236077 -0.472153 0.000000 354 O 2 3.232935 3.232935 -0.465869 0.000000 355 Cu 1 5.385841 5.385841 0.228318 -0.000000 356 Cu 1 5.383229 5.383229 0.233542 -0.000000 357 Cu 1 5.378282 5.378282 0.243436 -0.000000 358 Cu 1 5.385043 5.385043 0.229915 -0.000000 359 O 2 3.233422 3.233421 -0.466843 0.000000 360 O 2 3.233547 3.233547 -0.467093 0.000000 361 Cu 1 5.382055 5.382055 0.235890 -0.000000 362 Cu 1 5.386547 5.386547 0.226905 -0.000000 363 Cu 1 5.384908 5.384908 0.230184 -0.000000 364 Cu 1 5.381055 5.381055 0.237889 -0.000000 365 O 2 3.232923 3.232922 -0.465845 0.000000 366 O 2 3.232719 3.232719 -0.465439 0.000000 367 Cu 1 5.380429 5.380429 0.239141 -0.000000 368 Cu 1 5.383937 5.383937 0.232126 0.000000 369 Cu 1 5.383555 5.383555 0.232890 0.000000 370 Cu 1 5.378523 5.378523 0.242954 -0.000000 371 O 2 3.234799 3.234799 -0.469598 0.000000 372 O 2 3.233047 3.233047 -0.466093 0.000000 373 Cu 1 5.379308 5.379308 0.241384 -0.000000 374 Cu 1 5.384671 5.384671 0.230658 0.000000 375 Cu 1 5.383590 5.383590 0.232820 -0.000000 376 Cu 1 5.380155 5.380155 0.239689 -0.000000 377 O 2 3.232709 3.232709 -0.465419 0.000000 378 O 2 3.233557 3.233557 -0.467115 0.000000 379 Cu 1 5.381913 5.381913 0.236173 -0.000000 380 Cu 1 5.383385 5.383385 0.233230 0.000000 381 Cu 1 5.383114 5.383114 0.233771 -0.000000 382 Cu 1 5.379186 5.379186 0.241627 -0.000000 383 O 2 3.233416 3.233416 -0.466832 0.000000 384 O 2 3.230930 3.230930 -0.461861 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.374 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.689 5.689 -0.000 -0.377 4 Cu 1 11.000 5.689 5.689 -0.000 -0.377 5 O 2 6.000 2.623 2.623 0.000 0.754 6 O 2 6.000 2.624 2.624 0.000 0.753 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.688 5.688 -0.000 -0.376 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.688 5.688 0.000 -0.375 11 O 2 6.000 2.623 2.623 0.000 0.753 12 O 2 6.000 2.624 2.624 0.000 0.752 13 Cu 1 11.000 5.688 5.688 0.000 -0.376 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.624 2.624 0.000 0.753 18 O 2 6.000 2.623 2.623 0.000 0.753 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.690 5.690 0.000 -0.379 21 Cu 1 11.000 5.688 5.688 0.000 -0.375 22 Cu 1 11.000 5.688 5.688 0.000 -0.376 23 O 2 6.000 2.624 2.624 0.000 0.753 24 O 2 6.000 2.623 2.623 0.000 0.753 25 Cu 1 11.000 5.690 5.690 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.379 28 Cu 1 11.000 5.687 5.687 0.000 -0.374 29 O 2 6.000 2.623 2.623 0.000 0.754 30 O 2 6.000 2.623 2.623 -0.000 0.754 31 Cu 1 11.000 5.688 5.688 -0.000 -0.376 32 Cu 1 11.000 5.689 5.689 -0.000 -0.377 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.687 5.687 -0.000 -0.375 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 -0.000 0.755 37 Cu 1 11.000 5.688 5.688 0.000 -0.376 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.687 5.687 -0.000 -0.374 40 Cu 1 11.000 5.688 5.688 -0.000 -0.376 41 O 2 6.000 2.623 2.623 0.000 0.754 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.688 5.688 0.000 -0.377 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.688 5.688 -0.000 -0.376 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.377 53 O 2 6.000 2.623 2.623 0.000 0.755 54 O 2 6.000 2.624 2.624 0.000 0.753 55 Cu 1 11.000 5.688 5.688 -0.000 -0.377 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.754 60 O 2 6.000 2.624 2.624 -0.000 0.753 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.688 5.688 -0.000 -0.377 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.688 5.688 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.753 66 O 2 6.000 2.624 2.624 -0.000 0.753 67 Cu 1 11.000 5.689 5.689 -0.000 -0.379 68 Cu 1 11.000 5.690 5.690 -0.000 -0.379 69 Cu 1 11.000 5.687 5.687 0.000 -0.374 70 Cu 1 11.000 5.689 5.689 -0.000 -0.379 71 O 2 6.000 2.623 2.623 -0.000 0.753 72 O 2 6.000 2.623 2.623 -0.000 0.754 73 Cu 1 11.000 5.689 5.689 0.000 -0.379 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.379 77 O 2 6.000 2.624 2.624 0.000 0.753 78 O 2 6.000 2.624 2.624 -0.000 0.753 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.624 2.624 0.000 0.752 84 O 2 6.000 2.624 2.624 -0.000 0.752 85 Cu 1 11.000 5.688 5.688 0.000 -0.375 86 Cu 1 11.000 5.688 5.688 0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.623 2.623 0.000 0.753 90 O 2 6.000 2.623 2.623 0.000 0.753 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.686 5.686 -0.000 -0.371 93 Cu 1 11.000 5.688 5.688 -0.000 -0.376 94 Cu 1 11.000 5.688 5.688 0.000 -0.375 95 O 2 6.000 2.624 2.624 0.000 0.753 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.688 5.688 0.000 -0.375 98 Cu 1 11.000 5.687 5.687 0.000 -0.373 99 Cu 1 11.000 5.690 5.690 -0.000 -0.379 100 Cu 1 11.000 5.689 5.689 -0.000 -0.377 101 O 2 6.000 2.623 2.623 -0.000 0.753 102 O 2 6.000 2.624 2.624 0.000 0.753 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.379 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.379 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.688 5.688 0.000 -0.375 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.688 5.688 -0.000 -0.376 113 O 2 6.000 2.624 2.624 0.000 0.753 114 O 2 6.000 2.623 2.623 -0.000 0.754 115 Cu 1 11.000 5.688 5.688 0.000 -0.376 116 Cu 1 11.000 5.688 5.688 -0.000 -0.377 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.688 5.688 -0.000 -0.377 119 O 2 6.000 2.623 2.623 -0.000 0.754 120 O 2 6.000 2.623 2.623 0.000 0.753 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.688 5.688 0.000 -0.376 123 Cu 1 11.000 5.689 5.689 0.000 -0.377 124 Cu 1 11.000 5.685 5.685 0.000 -0.370 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.688 5.688 0.000 -0.377 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.377 130 Cu 1 11.000 5.689 5.689 -0.000 -0.378 131 O 2 6.000 2.623 2.623 0.000 0.753 132 O 2 6.000 2.624 2.624 -0.000 0.753 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.377 136 Cu 1 11.000 5.688 5.688 0.000 -0.377 137 O 2 6.000 2.624 2.624 0.000 0.752 138 O 2 6.000 2.624 2.624 0.000 0.752 139 Cu 1 11.000 5.688 5.688 0.000 -0.375 140 Cu 1 11.000 5.688 5.688 0.000 -0.375 141 Cu 1 11.000 5.687 5.687 0.000 -0.374 142 Cu 1 11.000 5.688 5.688 -0.000 -0.376 143 O 2 6.000 2.624 2.624 0.000 0.753 144 O 2 6.000 2.622 2.622 0.000 0.755 145 Cu 1 11.000 5.688 5.688 0.000 -0.377 146 Cu 1 11.000 5.688 5.688 -0.000 -0.377 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.372 149 O 2 6.000 2.624 2.624 0.000 0.752 150 O 2 6.000 2.623 2.623 0.000 0.754 151 Cu 1 11.000 5.688 5.688 0.000 -0.376 152 Cu 1 11.000 5.687 5.687 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.377 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.624 2.624 -0.000 0.752 156 O 2 6.000 2.623 2.623 -0.000 0.754 157 Cu 1 11.000 5.687 5.687 -0.000 -0.374 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.687 5.687 0.000 -0.374 160 Cu 1 11.000 5.689 5.689 -0.000 -0.379 161 O 2 6.000 2.623 2.623 -0.000 0.753 162 O 2 6.000 2.624 2.624 0.000 0.752 163 Cu 1 11.000 5.689 5.689 0.000 -0.377 164 Cu 1 11.000 5.688 5.688 -0.000 -0.375 165 Cu 1 11.000 5.686 5.686 0.000 -0.372 166 Cu 1 11.000 5.687 5.687 -0.000 -0.374 167 O 2 6.000 2.624 2.624 0.000 0.752 168 O 2 6.000 2.624 2.624 0.000 0.753 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.624 2.624 0.000 0.753 174 O 2 6.000 2.624 2.624 0.000 0.752 175 Cu 1 11.000 5.689 5.689 -0.000 -0.377 176 Cu 1 11.000 5.689 5.689 -0.000 -0.379 177 Cu 1 11.000 5.691 5.691 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.379 179 O 2 6.000 2.624 2.624 -0.000 0.753 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.377 184 Cu 1 11.000 5.689 5.689 -0.000 -0.379 185 O 2 6.000 2.623 2.623 -0.000 0.754 186 O 2 6.000 2.623 2.623 -0.000 0.753 187 Cu 1 11.000 5.689 5.689 -0.000 -0.379 188 Cu 1 11.000 5.688 5.688 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.373 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.624 2.624 -0.000 0.752 192 O 2 6.000 2.624 2.624 0.000 0.753 193 Cu 1 11.000 5.688 5.688 0.000 -0.376 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.754 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.377 200 Cu 1 11.000 5.690 5.690 -0.000 -0.379 201 Cu 1 11.000 5.688 5.688 -0.000 -0.377 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.623 2.623 0.000 0.755 204 O 2 6.000 2.624 2.624 0.000 0.752 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.377 209 O 2 6.000 2.623 2.623 0.000 0.754 210 O 2 6.000 2.623 2.623 0.000 0.753 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.685 5.685 0.000 -0.370 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.377 215 O 2 6.000 2.623 2.623 0.000 0.754 216 O 2 6.000 2.623 2.623 0.000 0.754 217 Cu 1 11.000 5.689 5.689 0.000 -0.377 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.688 5.688 -0.000 -0.377 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.624 2.624 0.000 0.752 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.688 5.688 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.376 227 O 2 6.000 2.624 2.624 -0.000 0.753 228 O 2 6.000 2.624 2.624 0.000 0.752 229 Cu 1 11.000 5.688 5.688 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.688 5.688 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.754 234 O 2 6.000 2.624 2.624 0.000 0.753 235 Cu 1 11.000 5.687 5.687 0.000 -0.374 236 Cu 1 11.000 5.688 5.688 0.000 -0.375 237 Cu 1 11.000 5.688 5.688 0.000 -0.376 238 Cu 1 11.000 5.688 5.688 0.000 -0.376 239 O 2 6.000 2.623 2.623 0.000 0.753 240 O 2 6.000 2.624 2.624 0.000 0.752 241 Cu 1 11.000 5.688 5.688 0.000 -0.375 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.688 5.688 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.754 246 O 2 6.000 2.624 2.624 0.000 0.753 247 Cu 1 11.000 5.688 5.688 -0.000 -0.377 248 Cu 1 11.000 5.688 5.688 -0.000 -0.376 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.379 251 O 2 6.000 2.624 2.624 0.000 0.753 252 O 2 6.000 2.623 2.623 0.000 0.753 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.686 5.686 0.000 -0.373 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.623 2.623 0.000 0.755 258 O 2 6.000 2.624 2.624 -0.000 0.752 259 Cu 1 11.000 5.689 5.689 -0.000 -0.377 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.375 263 O 2 6.000 2.623 2.623 -0.000 0.753 264 O 2 6.000 2.624 2.624 -0.000 0.753 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.371 269 O 2 6.000 2.623 2.623 0.000 0.754 270 O 2 6.000 2.623 2.623 0.000 0.754 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.754 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.688 5.688 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.377 281 O 2 6.000 2.623 2.623 -0.000 0.754 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.686 5.686 -0.000 -0.373 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.623 2.623 0.000 0.755 288 O 2 6.000 2.623 2.623 -0.000 0.754 289 Cu 1 11.000 5.687 5.687 0.000 -0.374 290 Cu 1 11.000 5.686 5.686 0.000 -0.373 291 Cu 1 11.000 5.688 5.688 -0.000 -0.376 292 Cu 1 11.000 5.688 5.688 -0.000 -0.376 293 O 2 6.000 2.624 2.624 0.000 0.753 294 O 2 6.000 2.623 2.623 -0.000 0.754 295 Cu 1 11.000 5.690 5.690 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.377 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.690 5.690 -0.000 -0.379 299 O 2 6.000 2.624 2.624 -0.000 0.753 300 O 2 6.000 2.624 2.624 -0.000 0.752 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.688 5.688 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.377 305 O 2 6.000 2.623 2.623 0.000 0.754 306 O 2 6.000 2.624 2.624 -0.000 0.752 307 Cu 1 11.000 5.689 5.689 -0.000 -0.377 308 Cu 1 11.000 5.690 5.690 -0.000 -0.379 309 Cu 1 11.000 5.689 5.689 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.624 2.624 0.000 0.753 312 O 2 6.000 2.624 2.624 -0.000 0.752 313 Cu 1 11.000 5.690 5.690 -0.000 -0.379 314 Cu 1 11.000 5.689 5.689 -0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.379 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.623 2.623 -0.000 0.753 318 O 2 6.000 2.623 2.623 -0.000 0.753 319 Cu 1 11.000 5.688 5.688 -0.000 -0.377 320 Cu 1 11.000 5.690 5.690 -0.000 -0.379 321 Cu 1 11.000 5.688 5.688 0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.376 323 O 2 6.000 2.623 2.623 0.000 0.754 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.688 5.688 -0.000 -0.375 326 Cu 1 11.000 5.688 5.688 0.000 -0.375 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.376 329 O 2 6.000 2.623 2.623 -0.000 0.754 330 O 2 6.000 2.623 2.623 -0.000 0.754 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.688 5.688 0.000 -0.377 333 Cu 1 11.000 5.689 5.689 -0.000 -0.379 334 Cu 1 11.000 5.688 5.688 -0.000 -0.377 335 O 2 6.000 2.624 2.624 -0.000 0.753 336 O 2 6.000 2.623 2.623 -0.000 0.753 337 Cu 1 11.000 5.687 5.687 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.688 5.688 -0.000 -0.377 341 O 2 6.000 2.623 2.623 0.000 0.754 342 O 2 6.000 2.624 2.624 0.000 0.753 343 Cu 1 11.000 5.686 5.686 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.686 5.686 0.000 -0.373 347 O 2 6.000 2.623 2.623 0.000 0.753 348 O 2 6.000 2.623 2.623 0.000 0.753 349 Cu 1 11.000 5.688 5.688 0.000 -0.376 350 Cu 1 11.000 5.685 5.685 0.000 -0.370 351 Cu 1 11.000 5.688 5.688 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.624 2.624 -0.000 0.752 354 O 2 6.000 2.623 2.623 0.000 0.753 355 Cu 1 11.000 5.689 5.689 -0.000 -0.379 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.754 360 O 2 6.000 2.624 2.624 -0.000 0.753 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.377 363 Cu 1 11.000 5.688 5.688 -0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.375 365 O 2 6.000 2.624 2.624 0.000 0.753 366 O 2 6.000 2.624 2.624 -0.000 0.752 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 -0.000 -0.374 370 Cu 1 11.000 5.686 5.686 0.000 -0.372 371 O 2 6.000 2.624 2.624 0.000 0.752 372 O 2 6.000 2.623 2.623 0.000 0.754 373 Cu 1 11.000 5.687 5.687 0.000 -0.374 374 Cu 1 11.000 5.685 5.685 0.000 -0.370 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.688 5.688 0.000 -0.376 377 O 2 6.000 2.623 2.623 0.000 0.753 378 O 2 6.000 2.624 2.624 0.000 0.752 379 Cu 1 11.000 5.687 5.687 0.000 -0.374 380 Cu 1 11.000 5.683 5.683 0.000 -0.366 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.624 2.624 0.000 0.753 384 O 2 6.000 2.623 2.623 0.000 0.754 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.725 20 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.725 26 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.725 40 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.725 43 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.725 141 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.725 153 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.725 164 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.725 200 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.725 292 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.725 326 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.725 332 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.647908683400601 -------- Informations at step = 3 ------------ Optimization Method = BFGS Total Energy = -14340.6479086834 Internal Pressure [bar] = 316.4183134813 Real energy change = 0.0155068431 Predicted change in energy = -0.0000642191 Scaling factor = 0.0000000000 Step size = 0.0058258143 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1877.291 Convergence check : Max. step size = 0.0058258143 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0004777323 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0009392426 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0002183483 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = 216.4183134813 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 4 -------------------------- CELL| Volume [angstrom^3]: 4820.862 CELL| Vector a [angstrom]: 16.891 0.000 0.000 |a| = 16.891 CELL| Vector b [angstrom]: -0.002 16.896 0.000 |b| = 16.896 CELL| Vector c [angstrom]: 0.004 0.001 16.892 |c| = 16.892 CELL| Angle (b,c), alpha [degree]: 89.998 CELL| Angle (a,c), beta [degree]: 89.988 CELL| Angle (a,b), gamma [degree]: 90.008 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 21 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3228E-02 Volume (a.u.^3) 32532.7931 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 22 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32532.7931 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 23 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8716E-01 Volume (a.u.^3) 32532.7931 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 24 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5083 Volume (a.u.^3) 32532.7931 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 21 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 22 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 23 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 24 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 2 B(1) = 2.800000 B(2) = -2.800000 B(3) = 1.200000 B(4) = -0.200000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 2 B(1) = 2.800000 B(2) = -2.800000 B(3) = 1.200000 B(4) = -0.200000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 14.9 0.00002775 -14340.6299767962 -1.43E+04 2 OT LS 0.14E-01 5.8 -14340.6157549058 3 OT CG 0.14E-01 13.0 0.00002754 -14340.6286366110 1.34E-03 4 OT LS 0.14E-02 5.6 -14340.6273467144 5 OT CG 0.14E-02 12.9 0.00002752 -14340.6285109112 1.26E-04 6 OT LS 0.14E-03 5.6 -14340.6283856722 7 OT CG 0.14E-03 12.8 0.00002752 -14340.6284986680 1.22E-05 8 OT LS 0.13E-04 5.6 -14340.6284864291 9 OT CG 0.13E-04 12.8 0.00002752 -14340.6284974712 1.20E-06 10 OT LS 0.13E-05 5.6 -14340.6284962744 11 OT CG 0.13E-05 12.9 0.00002752 -14340.6284973541 1.17E-07 12 OT LS 0.13E-06 5.5 -14340.6284972371 13 OT CG 0.13E-06 12.8 0.00002752 -14340.6284973427 1.14E-08 14 OT LS 0.12E-07 5.5 -14340.6284973312 15 OT CG 0.12E-07 12.9 0.00002752 -14340.6284973416 1.12E-09 16 OT LS 0.12E-08 5.6 -14340.6284973404 17 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973415 1.09E-10 18 OT LS 0.12E-09 5.6 -14340.6284973413 19 OT CG 0.12E-09 12.9 0.00002752 -14340.6284973414 1.09E-11 20 OT LS 0.24E-09 5.5 -14340.6284973414 21 OT CG 0.24E-09 13.0 0.00002752 -14340.6284973414 2.36E-11 22 OT LS 0.47E-09 5.5 -14340.6284973414 23 OT CG 0.47E-09 12.8 0.00002752 -14340.6284973414 4.37E-11 24 OT LS 0.95E-09 5.5 -14340.6284973413 25 OT CG 0.95E-09 12.8 0.00002752 -14340.6284973413 8.19E-11 26 OT LS 0.93E-10 5.6 -14340.6284973412 27 OT CG 0.93E-10 12.8 0.00002752 -14340.6284973413 9.09E-12 28 OT LS 0.19E-09 5.6 -14340.6284973413 29 OT CG 0.19E-09 12.9 0.00002752 -14340.6284973413 1.82E-11 30 OT LS 0.37E-09 5.6 -14340.6284973413 31 OT CG 0.37E-09 12.8 0.00002752 -14340.6284973412 3.46E-11 32 OT LS 0.74E-09 5.5 -14340.6284973412 33 OT CG 0.74E-09 14.3 0.00002752 -14340.6284973412 6.18E-11 34 OT LS 0.15E-08 5.5 -14340.6284973411 35 OT CG 0.15E-08 12.8 0.00002752 -14340.6284973410 1.36E-10 36 OT LS 0.15E-09 5.5 -14340.6284973409 37 OT CG 0.15E-09 14.0 0.00002752 -14340.6284973410 1.27E-11 38 OT LS 0.29E-09 5.6 -14340.6284973410 39 OT CG 0.29E-09 12.9 0.00002752 -14340.6284973410 2.55E-11 40 OT LS 0.58E-09 5.6 -14340.6284973410 41 OT CG 0.58E-09 13.0 0.00002752 -14340.6284973409 5.28E-11 42 OT LS 0.12E-08 5.5 -14340.6284973409 43 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973408 1.04E-10 44 OT LS 0.11E-09 5.5 -14340.6284973407 45 OT CG 0.11E-09 12.8 0.00002752 -14340.6284973408 1.09E-11 46 OT LS 0.22E-09 5.5 -14340.6284973408 47 OT CG 0.22E-09 12.8 0.00002752 -14340.6284973408 2.18E-11 48 OT LS 0.45E-09 5.7 -14340.6284973408 49 OT CG 0.45E-09 12.9 0.00002752 -14340.6284973408 4.18E-11 50 OT LS 0.90E-09 5.6 -14340.6284973407 51 OT CG 0.90E-09 12.8 0.00002752 -14340.6284973407 8.00E-11 52 OT LS 0.86E-10 5.5 -14340.6284973406 53 OT CG 0.86E-10 12.9 0.00002752 -14340.6284973407 9.09E-12 54 OT LS 0.17E-09 5.7 -14340.6284973407 55 OT CG 0.17E-09 12.8 0.00002752 -14340.6284973407 1.46E-11 56 OT LS 0.34E-09 5.5 -14340.6284973406 57 OT CG 0.34E-09 12.8 0.00002752 -14340.6284973406 2.73E-11 58 OT LS 0.69E-09 5.5 -14340.6284973406 59 OT CG 0.69E-09 12.9 0.00002752 -14340.6284973406 6.18E-11 60 OT LS 0.14E-08 5.6 -14340.6284973405 61 OT CG 0.14E-08 12.9 0.00002752 -14340.6284973404 1.26E-10 62 OT LS 0.13E-09 5.5 -14340.6284973403 63 OT CG 0.13E-09 12.8 0.00002752 -14340.6284973404 1.27E-11 64 OT LS 0.27E-09 5.5 -14340.6284973404 65 OT CG 0.27E-09 12.8 0.00002752 -14340.6284973404 2.36E-11 66 OT LS 0.53E-09 5.5 -14340.6284973404 67 OT CG 0.53E-09 12.8 0.00002752 -14340.6284973404 4.73E-11 68 OT LS 0.11E-08 5.5 -14340.6284973403 69 OT CG 0.11E-08 13.0 0.00002752 -14340.6284973403 9.46E-11 70 OT LS 0.10E-09 5.6 -14340.6284973402 71 OT CG 0.10E-09 12.9 0.00002752 -14340.6284973403 1.27E-11 72 OT LS 0.20E-09 5.5 -14340.6284973402 73 OT CG 0.20E-09 12.8 0.00002752 -14340.6284973402 1.82E-11 74 OT LS 0.41E-09 5.5 -14340.6284973402 75 OT CG 0.41E-09 12.8 0.00002752 -14340.6284973402 3.64E-11 76 OT LS 0.81E-09 5.5 -14340.6284973402 77 OT CG 0.81E-09 12.8 0.00002752 -14340.6284973401 7.28E-11 78 OT LS 0.16E-08 7.1 -14340.6284973401 79 OT CG 0.16E-08 12.9 0.00002752 -14340.6284973400 1.49E-10 80 OT LS 0.16E-09 5.6 -14340.6284973398 81 OT CG 0.16E-09 12.8 0.00002752 -14340.6284973400 1.27E-11 82 OT LS 0.32E-09 5.5 -14340.6284973400 83 OT CG 0.32E-09 12.8 0.00002752 -14340.6284973399 2.73E-11 84 OT LS 0.64E-09 5.5 -14340.6284973399 85 OT CG 0.64E-09 12.8 0.00002752 -14340.6284973399 5.64E-11 86 OT LS 0.13E-08 5.6 -14340.6284973398 87 OT CG 0.13E-08 13.0 0.00002752 -14340.6284973398 1.18E-10 88 OT LS 0.13E-09 5.6 -14340.6284973396 89 OT CG 0.13E-09 12.8 0.00002752 -14340.6284973398 1.09E-11 90 OT LS 0.25E-09 5.6 -14340.6284973397 91 OT CG 0.25E-09 12.8 0.00002752 -14340.6284973397 2.36E-11 92 OT LS 0.50E-09 5.5 -14340.6284973397 93 OT CG 0.50E-09 12.9 0.00002752 -14340.6284973397 4.37E-11 94 OT LS 0.10E-08 5.5 -14340.6284973396 95 OT CG 0.10E-08 12.9 0.00002752 -14340.6284973396 9.09E-11 96 OT LS 0.10E-09 5.5 -14340.6284973395 97 OT CG 0.10E-09 12.9 0.00002752 -14340.6284973396 1.09E-11 98 OT LS 0.20E-09 5.6 -14340.6284973396 99 OT CG 0.20E-09 12.9 0.00002752 -14340.6284973396 1.46E-11 100 OT LS 0.40E-09 5.8 -14340.6284973396 101 OT CG 0.40E-09 12.8 0.00002752 -14340.6284973395 3.64E-11 102 OT LS 0.80E-09 5.5 -14340.6284973395 103 OT CG 0.80E-09 12.8 0.00002752 -14340.6284973395 7.28E-11 104 OT LS 0.16E-08 5.5 -14340.6284973394 105 OT CG 0.16E-08 12.8 0.00002752 -14340.6284973393 1.46E-10 106 OT LS 0.16E-09 5.7 -14340.6284973392 107 OT CG 0.16E-09 13.0 0.00002752 -14340.6284973393 1.46E-11 108 OT LS 0.32E-09 5.6 -14340.6284973393 109 OT CG 0.32E-09 12.9 0.00002752 -14340.6284973393 2.91E-11 110 OT LS 0.63E-09 5.7 -14340.6284973392 111 OT CG 0.63E-09 12.8 0.00002752 -14340.6284973392 5.46E-11 112 OT LS 0.13E-08 5.6 -14340.6284973392 113 OT CG 0.13E-08 12.8 0.00002752 -14340.6284973391 1.15E-10 114 OT LS 0.12E-09 5.5 -14340.6284973390 115 OT CG 0.12E-09 12.8 0.00002752 -14340.6284973391 1.09E-11 116 OT LS 0.25E-09 5.5 -14340.6284973391 117 OT CG 0.25E-09 12.9 0.00002752 -14340.6284973391 2.00E-11 118 OT LS 0.50E-09 5.5 -14340.6284973390 119 OT CG 0.50E-09 12.9 0.00002752 -14340.6284973390 4.73E-11 120 OT LS 0.99E-09 5.6 -14340.6284973390 121 OT CG 0.99E-09 12.9 0.00002752 -14340.6284973389 8.91E-11 122 OT LS 0.98E-10 5.5 -14340.6284973388 123 OT CG 0.98E-10 12.8 0.00002752 -14340.6284973389 9.09E-12 124 OT LS 0.20E-09 5.5 -14340.6284973389 125 OT CG 0.20E-09 12.8 0.00002752 -14340.6284973389 1.64E-11 126 OT LS 0.39E-09 5.5 -14340.6284973389 127 OT CG 0.39E-09 12.8 0.00002752 -14340.6284973389 3.82E-11 128 OT LS 0.78E-09 5.6 -14340.6284973388 129 OT CG 0.78E-09 12.9 0.00002752 -14340.6284973388 6.73E-11 130 OT LS 0.16E-08 5.7 -14340.6284973387 131 OT CG 0.16E-08 12.8 0.00002752 -14340.6284973387 1.42E-10 132 OT LS 0.15E-09 5.5 -14340.6284973385 133 OT CG 0.15E-09 12.8 0.00002752 -14340.6284973387 1.27E-11 134 OT LS 0.31E-09 5.5 -14340.6284973386 135 OT CG 0.31E-09 12.8 0.00002752 -14340.6284973386 2.91E-11 136 OT LS 0.62E-09 5.5 -14340.6284973386 137 OT CG 0.62E-09 12.9 0.00002752 -14340.6284973386 5.46E-11 138 OT LS 0.12E-08 5.6 -14340.6284973385 139 OT CG 0.12E-08 12.8 0.00002752 -14340.6284973385 1.11E-10 140 OT LS 0.12E-09 5.7 -14340.6284973383 141 OT CG 0.12E-09 12.8 0.00002752 -14340.6284973384 1.09E-11 142 OT LS 0.24E-09 5.6 -14340.6284973384 143 OT CG 0.24E-09 12.8 0.00002752 -14340.6284973384 2.00E-11 144 OT LS 0.48E-09 5.5 -14340.6284973384 145 OT CG 0.48E-09 12.9 0.00002752 -14340.6284973384 4.37E-11 146 OT LS 0.97E-09 5.5 -14340.6284973383 147 OT CG 0.97E-09 12.8 0.00002752 -14340.6284973383 8.55E-11 148 OT LS 0.92E-10 5.6 -14340.6284973382 149 OT CG 0.92E-10 12.9 0.00002752 -14340.6284973383 1.09E-11 150 OT LS 0.18E-09 5.7 -14340.6284973383 151 OT CG 0.18E-09 12.8 0.00002752 -14340.6284973383 1.64E-11 152 OT LS 0.37E-09 5.7 -14340.6284973383 153 OT CG 0.37E-09 12.9 0.00002752 -14340.6284973382 3.27E-11 154 OT LS 0.73E-09 5.5 -14340.6284973382 155 OT CG 0.73E-09 12.8 0.00002752 -14340.6284973382 6.73E-11 156 OT LS 0.15E-08 5.5 -14340.6284973381 157 OT CG 0.15E-08 12.7 0.00002752 -14340.6284973380 1.33E-10 158 OT LS 0.14E-09 5.7 -14340.6284973379 159 OT CG 0.14E-09 12.8 0.00002752 -14340.6284973380 1.09E-11 160 OT LS 0.29E-09 5.6 -14340.6284973380 161 OT CG 0.29E-09 12.8 0.00002752 -14340.6284973380 2.73E-11 162 OT LS 0.57E-09 5.5 -14340.6284973380 163 OT CG 0.57E-09 12.7 0.00002752 -14340.6284973379 5.09E-11 164 OT LS 0.11E-08 5.5 -14340.6284973379 165 OT CG 0.11E-08 12.8 0.00002752 -14340.6284973378 1.04E-10 166 OT LS 0.11E-09 5.5 -14340.6284973377 167 OT CG 0.11E-09 12.7 0.00002752 -14340.6284973378 9.09E-12 168 OT LS 0.22E-09 5.6 -14340.6284973378 169 OT CG 0.22E-09 12.8 0.00002752 -14340.6284973378 2.00E-11 170 OT LS 0.45E-09 5.6 -14340.6284973378 171 OT CG 0.45E-09 12.8 0.00002752 -14340.6284973378 4.00E-11 172 OT LS 0.90E-09 5.5 -14340.6284973377 173 OT CG 0.90E-09 12.8 0.00002752 -14340.6284973377 8.00E-11 174 OT LS 0.86E-10 5.5 -14340.6284973376 175 OT CG 0.86E-10 12.8 0.00002752 -14340.6284973377 9.09E-12 176 OT LS 0.17E-09 5.5 -14340.6284973377 177 OT CG 0.17E-09 12.7 0.00002752 -14340.6284973377 1.46E-11 178 OT LS 0.35E-09 5.9 -14340.6284973377 179 OT CG 0.35E-09 12.8 0.00002752 -14340.6284973376 3.09E-11 180 OT LS 0.69E-09 5.5 -14340.6284973376 181 OT CG 0.69E-09 12.8 0.00002752 -14340.6284973376 6.37E-11 182 OT LS 0.14E-08 5.5 -14340.6284973375 183 OT CG 0.14E-08 12.8 0.00002752 -14340.6284973374 1.26E-10 184 OT LS 0.14E-09 5.5 -14340.6284973373 185 OT CG 0.14E-09 12.8 0.00002752 -14340.6284973374 1.09E-11 186 OT LS 0.27E-09 5.5 -14340.6284973374 187 OT CG 0.27E-09 14.1 0.00002752 -14340.6284973374 2.18E-11 188 OT LS 0.54E-09 5.5 -14340.6284973374 189 OT CG 0.54E-09 12.9 0.00002752 -14340.6284973374 4.91E-11 190 OT LS 0.11E-08 5.5 -14340.6284973373 191 OT CG 0.11E-08 12.8 0.00002752 -14340.6284973373 9.82E-11 192 OT LS 0.10E-09 5.5 -14340.6284973372 193 OT CG 0.10E-09 12.8 0.00002752 -14340.6284973373 9.09E-12 194 OT LS 0.21E-09 5.5 -14340.6284973372 195 OT CG 0.21E-09 12.7 0.00002752 -14340.6284973372 2.18E-11 196 OT LS 0.42E-09 5.5 -14340.6284973372 197 OT CG 0.42E-09 13.1 0.00002752 -14340.6284973372 3.46E-11 198 OT LS 0.83E-09 5.6 -14340.6284973372 199 OT CG 0.83E-09 12.9 0.00002752 -14340.6284973371 7.64E-11 200 OT LS 0.83E-10 5.5 -14340.6284973371 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995123060 0.0004876940 Core density on regular grids: 3583.9999686146 -0.0000313854 Total charge density on r-space grids: 0.0004563086 Total charge density g-space grids: 0.0004563086 Overlap energy of the core charge distribution: 0.00003139197913 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.26389341980757 Hartree energy: 2736.90214432060839 Exchange-correlation energy: -2446.17444350084952 Dispersion energy: -3.53215834212048 DFT+U energy: 20.37648485830180 Total energy: -14340.62849733705480 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000149375 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.377585 5.377585 0.244831 -0.000000 2 Cu 1 5.384268 5.384268 0.231464 -0.000000 3 Cu 1 5.382810 5.382810 0.234381 -0.000000 4 Cu 1 5.384391 5.384391 0.231218 -0.000000 5 O 2 3.230625 3.230625 -0.461250 0.000000 6 O 2 3.234305 3.234305 -0.468610 0.000000 7 Cu 1 5.383301 5.383301 0.233397 -0.000000 8 Cu 1 5.384891 5.384891 0.230218 -0.000000 9 Cu 1 5.383711 5.383711 0.232578 -0.000000 10 Cu 1 5.378036 5.378036 0.243928 -0.000000 11 O 2 3.233469 3.233469 -0.466937 0.000000 12 O 2 3.234452 3.234451 -0.468903 0.000000 13 Cu 1 5.383479 5.383479 0.233041 -0.000000 14 Cu 1 5.388427 5.388427 0.223147 -0.000000 15 Cu 1 5.383687 5.383687 0.232627 -0.000000 16 Cu 1 5.382818 5.382818 0.234365 -0.000000 17 O 2 3.233765 3.233765 -0.467530 0.000000 18 O 2 3.232905 3.232905 -0.465809 0.000000 19 Cu 1 5.380305 5.380305 0.239390 -0.000000 20 Cu 1 5.389241 5.389241 0.221517 0.000000 21 Cu 1 5.380289 5.380289 0.239422 -0.000000 22 Cu 1 5.382947 5.382947 0.234106 -0.000000 23 O 2 3.232531 3.232531 -0.465062 0.000000 24 O 2 3.233014 3.233014 -0.466027 0.000000 25 Cu 1 5.385451 5.385451 0.229098 -0.000000 26 Cu 1 5.387143 5.387143 0.225714 -0.000000 27 Cu 1 5.382757 5.382757 0.234485 -0.000000 28 Cu 1 5.381141 5.381141 0.237717 0.000000 29 O 2 3.232059 3.232059 -0.464117 0.000000 30 O 2 3.231843 3.231842 -0.463685 0.000000 31 Cu 1 5.387968 5.387968 0.224064 -0.000000 32 Cu 1 5.383164 5.383164 0.233672 -0.000000 33 Cu 1 5.381434 5.381434 0.237131 -0.000000 34 Cu 1 5.382437 5.382437 0.235126 -0.000000 35 O 2 3.232476 3.232476 -0.464951 0.000000 36 O 2 3.231942 3.231942 -0.463884 0.000000 37 Cu 1 5.388171 5.388171 0.223658 -0.000000 38 Cu 1 5.385710 5.385710 0.228579 -0.000000 39 Cu 1 5.377011 5.377011 0.245978 -0.000000 40 Cu 1 5.384837 5.384837 0.230327 -0.000000 41 O 2 3.231405 3.231405 -0.462809 0.000000 42 O 2 3.232313 3.232313 -0.464626 0.000000 43 Cu 1 5.387254 5.387254 0.225492 0.000000 44 Cu 1 5.387375 5.387375 0.225249 -0.000000 45 Cu 1 5.379793 5.379793 0.240414 -0.000000 46 Cu 1 5.383683 5.383683 0.232634 -0.000000 47 O 2 3.231247 3.231247 -0.462494 0.000000 48 O 2 3.232209 3.232209 -0.464418 0.000000 49 Cu 1 5.389502 5.389502 0.220996 -0.000000 50 Cu 1 5.383758 5.383758 0.232484 -0.000000 51 Cu 1 5.379681 5.379681 0.240638 -0.000000 52 Cu 1 5.383453 5.383453 0.233093 -0.000000 53 O 2 3.230437 3.230437 -0.460874 0.000000 54 O 2 3.234808 3.234808 -0.469616 0.000000 55 Cu 1 5.385003 5.385003 0.229995 -0.000000 56 Cu 1 5.381767 5.381767 0.236466 -0.000000 57 Cu 1 5.380188 5.380188 0.239624 -0.000000 58 Cu 1 5.386175 5.386175 0.227649 -0.000000 59 O 2 3.231560 3.231560 -0.463120 0.000000 60 O 2 3.235387 3.235387 -0.470774 0.000000 61 Cu 1 5.385032 5.385032 0.229936 -0.000000 62 Cu 1 5.384194 5.384194 0.231613 -0.000000 63 Cu 1 5.380539 5.380539 0.238922 -0.000000 64 Cu 1 5.383379 5.383379 0.233242 -0.000000 65 O 2 3.234011 3.234011 -0.468021 0.000000 66 O 2 3.234675 3.234675 -0.469350 0.000000 67 Cu 1 5.389263 5.389263 0.221473 -0.000000 68 Cu 1 5.389026 5.389026 0.221948 -0.000000 69 Cu 1 5.375098 5.375098 0.249805 -0.000000 70 Cu 1 5.384395 5.384395 0.231210 -0.000000 71 O 2 3.231427 3.231427 -0.462854 0.000000 72 O 2 3.231506 3.231506 -0.463012 0.000000 73 Cu 1 5.383217 5.383217 0.233565 -0.000000 74 Cu 1 5.384275 5.384276 0.231449 -0.000000 75 Cu 1 5.383671 5.383671 0.232658 -0.000000 76 Cu 1 5.383475 5.383475 0.233049 -0.000000 77 O 2 3.232259 3.232259 -0.464518 0.000000 78 O 2 3.234572 3.234572 -0.469144 0.000000 79 Cu 1 5.379878 5.379878 0.240243 -0.000000 80 Cu 1 5.384413 5.384413 0.231174 -0.000000 81 Cu 1 5.383849 5.383849 0.232302 -0.000000 82 Cu 1 5.383355 5.383355 0.233289 -0.000000 83 O 2 3.234309 3.234309 -0.468619 0.000000 84 O 2 3.236232 3.236232 -0.472464 0.000000 85 Cu 1 5.381390 5.381390 0.237220 -0.000000 86 Cu 1 5.387376 5.387376 0.225249 0.000000 87 Cu 1 5.381495 5.381495 0.237010 -0.000000 88 Cu 1 5.381130 5.381130 0.237740 -0.000000 89 O 2 3.233654 3.233654 -0.467307 0.000000 90 O 2 3.233712 3.233711 -0.467423 0.000000 91 Cu 1 5.380489 5.380489 0.239022 -0.000000 92 Cu 1 5.385395 5.385395 0.229211 0.000000 93 Cu 1 5.383066 5.383066 0.233867 -0.000000 94 Cu 1 5.382579 5.382579 0.234843 -0.000000 95 O 2 3.233676 3.233676 -0.467353 0.000000 96 O 2 3.231619 3.231619 -0.463238 0.000000 97 Cu 1 5.379407 5.379407 0.241187 -0.000000 98 Cu 1 5.385595 5.385595 0.228810 0.000000 99 Cu 1 5.385681 5.385681 0.228639 -0.000000 100 Cu 1 5.383168 5.383168 0.233664 -0.000000 101 O 2 3.233935 3.233935 -0.467870 0.000000 102 O 2 3.233008 3.233008 -0.466015 0.000000 103 Cu 1 5.385704 5.385704 0.228592 -0.000000 104 Cu 1 5.385369 5.385369 0.229261 -0.000000 105 Cu 1 5.381481 5.381481 0.237037 -0.000000 106 Cu 1 5.384224 5.384224 0.231552 -0.000000 107 O 2 3.233960 3.233960 -0.467919 -0.000000 108 O 2 3.233151 3.233151 -0.466301 0.000000 109 Cu 1 5.383723 5.383723 0.232554 -0.000000 110 Cu 1 5.382624 5.382624 0.234752 0.000000 111 Cu 1 5.382799 5.382799 0.234401 -0.000000 112 Cu 1 5.382521 5.382521 0.234958 -0.000000 113 O 2 3.234599 3.234599 -0.469198 0.000000 114 O 2 3.233120 3.233120 -0.466240 0.000000 115 Cu 1 5.381987 5.381987 0.236026 -0.000000 116 Cu 1 5.385821 5.385821 0.228357 0.000000 117 Cu 1 5.381802 5.381802 0.236396 -0.000000 118 Cu 1 5.382707 5.382708 0.234585 -0.000000 119 O 2 3.233620 3.233620 -0.467241 0.000000 120 O 2 3.233570 3.233570 -0.467140 0.000000 121 Cu 1 5.384252 5.384252 0.231497 -0.000000 122 Cu 1 5.381939 5.381939 0.236121 0.000000 123 Cu 1 5.382871 5.382871 0.234259 -0.000000 124 Cu 1 5.382947 5.382947 0.234106 0.000000 125 O 2 3.234479 3.234479 -0.468958 -0.000000 126 O 2 3.232462 3.232462 -0.464924 0.000000 127 Cu 1 5.383186 5.383186 0.233628 0.000000 128 Cu 1 5.382408 5.382408 0.235183 -0.000000 129 Cu 1 5.383792 5.383792 0.232415 -0.000000 130 Cu 1 5.384056 5.384056 0.231887 0.000000 131 O 2 3.234328 3.234328 -0.468657 0.000000 132 O 2 3.234857 3.234857 -0.469715 0.000000 133 Cu 1 5.382995 5.382995 0.234010 0.000000 134 Cu 1 5.382038 5.382038 0.235924 -0.000000 135 Cu 1 5.385384 5.385384 0.229231 -0.000000 136 Cu 1 5.382401 5.382401 0.235199 -0.000000 137 O 2 3.235526 3.235526 -0.471052 0.000000 138 O 2 3.235199 3.235199 -0.470399 0.000000 139 Cu 1 5.383248 5.383248 0.233504 0.000000 140 Cu 1 5.383875 5.383875 0.232250 0.000000 141 Cu 1 5.381566 5.381566 0.236867 -0.000000 142 Cu 1 5.384859 5.384859 0.230283 0.000000 143 O 2 3.234302 3.234302 -0.468604 0.000000 144 O 2 3.232435 3.232435 -0.464869 0.000000 145 Cu 1 5.384531 5.384531 0.230938 -0.000000 146 Cu 1 5.382817 5.382817 0.234365 0.000000 147 Cu 1 5.382879 5.382879 0.234242 -0.000000 148 Cu 1 5.385505 5.385505 0.228990 0.000000 149 O 2 3.233904 3.233904 -0.467808 0.000000 150 O 2 3.231875 3.231875 -0.463750 0.000000 151 Cu 1 5.382782 5.382782 0.234436 0.000000 152 Cu 1 5.378545 5.378545 0.242910 -0.000000 153 Cu 1 5.386440 5.386440 0.227120 0.000000 154 Cu 1 5.387349 5.387349 0.225301 -0.000000 155 O 2 3.235758 3.235758 -0.471517 0.000000 156 O 2 3.231658 3.231658 -0.463315 0.000000 157 Cu 1 5.383944 5.383944 0.232112 0.000000 158 Cu 1 5.383280 5.383280 0.233440 0.000000 159 Cu 1 5.380933 5.380933 0.238133 -0.000000 160 Cu 1 5.383734 5.383734 0.232532 -0.000000 161 O 2 3.234223 3.234223 -0.468445 -0.000000 162 O 2 3.234271 3.234271 -0.468542 0.000000 163 Cu 1 5.386116 5.386116 0.227767 0.000000 164 Cu 1 5.383776 5.383776 0.232448 0.000000 165 Cu 1 5.378717 5.378717 0.242567 -0.000000 166 Cu 1 5.383866 5.383866 0.232268 0.000000 167 O 2 3.234379 3.234379 -0.468759 0.000000 168 O 2 3.232732 3.232732 -0.465464 0.000000 169 Cu 1 5.383627 5.383627 0.232747 -0.000000 170 Cu 1 5.386577 5.386577 0.226847 0.000000 171 Cu 1 5.378842 5.378842 0.242315 -0.000000 172 Cu 1 5.383945 5.383945 0.232111 -0.000000 173 O 2 3.233901 3.233901 -0.467801 0.000000 174 O 2 3.233559 3.233559 -0.467118 0.000000 175 Cu 1 5.380569 5.380569 0.238861 -0.000000 176 Cu 1 5.385366 5.385366 0.229268 -0.000000 177 Cu 1 5.387378 5.387378 0.225243 -0.000000 178 Cu 1 5.388217 5.388217 0.223566 -0.000000 179 O 2 3.235084 3.235084 -0.470169 0.000000 180 O 2 3.231434 3.231434 -0.462869 0.000000 181 Cu 1 5.385613 5.385613 0.228775 -0.000000 182 Cu 1 5.385364 5.385364 0.229271 0.000000 183 Cu 1 5.385247 5.385247 0.229507 -0.000000 184 Cu 1 5.383800 5.383800 0.232400 -0.000000 185 O 2 3.233988 3.233988 -0.467977 0.000000 186 O 2 3.232954 3.232954 -0.465907 0.000000 187 Cu 1 5.383614 5.383614 0.232771 -0.000000 188 Cu 1 5.386079 5.386079 0.227843 0.000000 189 Cu 1 5.378527 5.378527 0.242945 -0.000000 190 Cu 1 5.384528 5.384528 0.230944 -0.000000 191 O 2 3.235597 3.235597 -0.471194 0.000000 192 O 2 3.232826 3.232826 -0.465652 0.000000 193 Cu 1 5.386477 5.386477 0.227046 -0.000000 194 Cu 1 5.385077 5.385077 0.229846 -0.000000 195 Cu 1 5.385406 5.385406 0.229187 -0.000000 196 Cu 1 5.383682 5.383682 0.232636 -0.000000 197 O 2 3.229479 3.229479 -0.458959 0.000000 198 O 2 3.231315 3.231315 -0.462629 0.000000 199 Cu 1 5.381354 5.381354 0.237293 -0.000000 200 Cu 1 5.389728 5.389728 0.220544 -0.000000 201 Cu 1 5.381732 5.381732 0.236536 -0.000000 202 Cu 1 5.382949 5.382949 0.234102 -0.000000 203 O 2 3.229247 3.229247 -0.458494 0.000000 204 O 2 3.233024 3.233024 -0.466047 0.000000 205 Cu 1 5.386488 5.386488 0.227023 -0.000000 206 Cu 1 5.386618 5.386618 0.226763 -0.000000 207 Cu 1 5.385410 5.385410 0.229179 -0.000000 208 Cu 1 5.383962 5.383962 0.232077 -0.000000 209 O 2 3.230650 3.230650 -0.461300 0.000000 210 O 2 3.231628 3.231628 -0.463256 0.000000 211 Cu 1 5.383630 5.383630 0.232741 -0.000000 212 Cu 1 5.384573 5.384573 0.230854 0.000000 213 Cu 1 5.382354 5.382354 0.235291 -0.000000 214 Cu 1 5.383311 5.383311 0.233377 -0.000000 215 O 2 3.231103 3.231103 -0.462206 0.000000 216 O 2 3.231204 3.231204 -0.462407 0.000000 217 Cu 1 5.382772 5.382772 0.234456 0.000000 218 Cu 1 5.384678 5.384678 0.230644 -0.000000 219 Cu 1 5.382405 5.382405 0.235190 -0.000000 220 Cu 1 5.383763 5.383763 0.232474 -0.000000 221 O 2 3.231402 3.231402 -0.462804 0.000000 222 O 2 3.235615 3.235615 -0.471230 0.000000 223 Cu 1 5.383573 5.383573 0.232854 0.000000 224 Cu 1 5.383479 5.383479 0.233042 -0.000000 225 Cu 1 5.383244 5.383244 0.233512 -0.000000 226 Cu 1 5.380535 5.380535 0.238929 0.000000 227 O 2 3.233929 3.233929 -0.467858 0.000000 228 O 2 3.234917 3.234917 -0.469835 0.000000 229 Cu 1 5.380518 5.380518 0.238965 -0.000000 230 Cu 1 5.386177 5.386177 0.227646 0.000000 231 Cu 1 5.379520 5.379520 0.240960 -0.000000 232 Cu 1 5.384924 5.384924 0.230151 0.000000 233 O 2 3.232538 3.232538 -0.465076 0.000000 234 O 2 3.234003 3.234003 -0.468006 0.000000 235 Cu 1 5.377699 5.377699 0.244602 0.000000 236 Cu 1 5.382643 5.382643 0.234714 0.000000 237 Cu 1 5.382414 5.382414 0.235171 -0.000000 238 Cu 1 5.384313 5.384313 0.231374 0.000000 239 O 2 3.232685 3.232685 -0.465369 0.000000 240 O 2 3.233828 3.233828 -0.467657 0.000000 241 Cu 1 5.381703 5.381703 0.236595 0.000000 242 Cu 1 5.382026 5.382026 0.235947 -0.000000 243 Cu 1 5.384048 5.384048 0.231903 -0.000000 244 Cu 1 5.385673 5.385673 0.228654 -0.000000 245 O 2 3.231496 3.231496 -0.462993 0.000000 246 O 2 3.233764 3.233764 -0.467529 0.000000 247 Cu 1 5.382109 5.382109 0.235782 -0.000000 248 Cu 1 5.382159 5.382159 0.235682 -0.000000 249 Cu 1 5.381687 5.381687 0.236625 -0.000000 250 Cu 1 5.385094 5.385094 0.229813 -0.000000 251 O 2 3.233870 3.233870 -0.467740 0.000000 252 O 2 3.232882 3.232882 -0.465764 0.000000 253 Cu 1 5.385533 5.385533 0.228935 0.000000 254 Cu 1 5.383162 5.383162 0.233676 -0.000000 255 Cu 1 5.376684 5.376684 0.246631 -0.000000 256 Cu 1 5.384535 5.384535 0.230930 0.000000 257 O 2 3.231711 3.231711 -0.463423 0.000000 258 O 2 3.234324 3.234324 -0.468648 0.000000 259 Cu 1 5.384494 5.384494 0.231012 -0.000000 260 Cu 1 5.384798 5.384798 0.230403 0.000000 261 Cu 1 5.380520 5.380520 0.238959 -0.000000 262 Cu 1 5.382034 5.382034 0.235933 -0.000000 263 O 2 3.233238 3.233238 -0.466475 0.000000 264 O 2 3.234145 3.234145 -0.468290 0.000000 265 Cu 1 5.383723 5.383723 0.232553 -0.000000 266 Cu 1 5.391295 5.391295 0.217410 0.000000 267 Cu 1 5.385240 5.385240 0.229521 -0.000000 268 Cu 1 5.377474 5.377474 0.245051 -0.000000 269 O 2 3.231190 3.231190 -0.462380 0.000000 270 O 2 3.230676 3.230676 -0.461352 0.000000 271 Cu 1 5.386267 5.386267 0.227466 -0.000000 272 Cu 1 5.392667 5.392667 0.214666 -0.000000 273 Cu 1 5.385545 5.385545 0.228910 -0.000000 274 Cu 1 5.384244 5.384244 0.231512 -0.000000 275 O 2 3.230407 3.230407 -0.460813 0.000000 276 O 2 3.229839 3.229839 -0.459678 0.000000 277 Cu 1 5.387748 5.387748 0.224503 -0.000000 278 Cu 1 5.384157 5.384157 0.231687 0.000000 279 Cu 1 5.385107 5.385107 0.229787 -0.000000 280 Cu 1 5.380803 5.380803 0.238395 -0.000000 281 O 2 3.230555 3.230555 -0.461110 0.000000 282 O 2 3.229696 3.229696 -0.459392 0.000000 283 Cu 1 5.384798 5.384798 0.230404 -0.000000 284 Cu 1 5.389010 5.389010 0.221980 0.000000 285 Cu 1 5.384864 5.384864 0.230272 -0.000000 286 Cu 1 5.379835 5.379835 0.240329 -0.000000 287 O 2 3.231268 3.231268 -0.462537 0.000000 288 O 2 3.231640 3.231640 -0.463280 0.000000 289 Cu 1 5.380233 5.380233 0.239535 -0.000000 290 Cu 1 5.381348 5.381348 0.237304 0.000000 291 Cu 1 5.388109 5.388109 0.223782 -0.000000 292 Cu 1 5.383135 5.383135 0.233729 -0.000000 293 O 2 3.231006 3.231005 -0.462011 0.000000 294 O 2 3.232373 3.232373 -0.464746 0.000000 295 Cu 1 5.383139 5.383139 0.233723 -0.000000 296 Cu 1 5.384240 5.384240 0.231520 0.000000 297 Cu 1 5.385408 5.385408 0.229185 -0.000000 298 Cu 1 5.384218 5.384218 0.231565 -0.000000 299 O 2 3.232941 3.232941 -0.465883 0.000000 300 O 2 3.234883 3.234883 -0.469766 -0.000000 301 Cu 1 5.383337 5.383337 0.233326 -0.000000 302 Cu 1 5.384466 5.384466 0.231067 -0.000000 303 Cu 1 5.381982 5.381982 0.236036 -0.000000 304 Cu 1 5.382297 5.382297 0.235406 -0.000000 305 O 2 3.231650 3.231650 -0.463301 0.000000 306 O 2 3.234147 3.234147 -0.468294 0.000000 307 Cu 1 5.382005 5.382005 0.235990 -0.000000 308 Cu 1 5.386180 5.386180 0.227640 -0.000000 309 Cu 1 5.387168 5.387168 0.225664 -0.000000 310 Cu 1 5.383628 5.383628 0.232744 -0.000000 311 O 2 3.232435 3.232435 -0.464870 0.000000 312 O 2 3.233882 3.233882 -0.467763 -0.000000 313 Cu 1 5.385232 5.385232 0.229536 -0.000000 314 Cu 1 5.383785 5.383785 0.232430 -0.000000 315 Cu 1 5.383253 5.383253 0.233494 -0.000000 316 Cu 1 5.387674 5.387674 0.224652 -0.000000 317 O 2 3.233865 3.233865 -0.467729 0.000000 318 O 2 3.232895 3.232895 -0.465791 0.000000 319 Cu 1 5.385321 5.385321 0.229358 -0.000000 320 Cu 1 5.383708 5.383708 0.232584 -0.000000 321 Cu 1 5.379197 5.379197 0.241607 -0.000000 322 Cu 1 5.382268 5.382268 0.235465 -0.000000 323 O 2 3.232752 3.232751 -0.465503 0.000000 324 O 2 3.232798 3.232798 -0.465597 0.000000 325 Cu 1 5.384136 5.384136 0.231728 -0.000000 326 Cu 1 5.384988 5.384988 0.230023 0.000000 327 Cu 1 5.380031 5.380031 0.239937 -0.000000 328 Cu 1 5.383977 5.383977 0.232045 -0.000000 329 O 2 3.233418 3.233418 -0.466836 -0.000000 330 O 2 3.231865 3.231865 -0.463730 0.000000 331 Cu 1 5.385528 5.385528 0.228944 -0.000000 332 Cu 1 5.386353 5.386353 0.227294 -0.000000 333 Cu 1 5.384571 5.384571 0.230859 -0.000000 334 Cu 1 5.382329 5.382329 0.235343 -0.000000 335 O 2 3.233100 3.233100 -0.466201 -0.000000 336 O 2 3.231908 3.231908 -0.463815 0.000000 337 Cu 1 5.385034 5.385034 0.229931 0.000000 338 Cu 1 5.381847 5.381847 0.236305 0.000000 339 Cu 1 5.379289 5.379289 0.241422 -0.000000 340 Cu 1 5.382295 5.382295 0.235410 -0.000000 341 O 2 3.232804 3.232804 -0.465607 0.000000 342 O 2 3.233137 3.233137 -0.466273 0.000000 343 Cu 1 5.383682 5.383682 0.232636 0.000000 344 Cu 1 5.384352 5.384352 0.231295 -0.000000 345 Cu 1 5.382064 5.382064 0.235872 0.000000 346 Cu 1 5.381882 5.381882 0.236236 -0.000000 347 O 2 3.233616 3.233616 -0.467232 0.000000 348 O 2 3.232349 3.232349 -0.464697 0.000000 349 Cu 1 5.382646 5.382646 0.234708 -0.000000 350 Cu 1 5.380335 5.380335 0.239330 0.000000 351 Cu 1 5.381227 5.381227 0.237547 -0.000000 352 Cu 1 5.383104 5.383104 0.233793 -0.000000 353 O 2 3.235850 3.235850 -0.471699 0.000000 354 O 2 3.232998 3.232998 -0.465996 0.000000 355 Cu 1 5.385972 5.385972 0.228055 -0.000000 356 Cu 1 5.383921 5.383921 0.232159 -0.000000 357 Cu 1 5.378815 5.378815 0.242369 -0.000000 358 Cu 1 5.385349 5.385349 0.229301 -0.000000 359 O 2 3.233316 3.233316 -0.466633 0.000000 360 O 2 3.233097 3.233097 -0.466194 0.000000 361 Cu 1 5.381723 5.381723 0.236553 -0.000000 362 Cu 1 5.386587 5.386587 0.226825 0.000000 363 Cu 1 5.385040 5.385040 0.229919 -0.000000 364 Cu 1 5.380835 5.380835 0.238330 -0.000000 365 O 2 3.232831 3.232831 -0.465661 0.000000 366 O 2 3.232892 3.232892 -0.465784 0.000000 367 Cu 1 5.380531 5.380531 0.238937 -0.000000 368 Cu 1 5.384916 5.384916 0.230169 0.000000 369 Cu 1 5.384772 5.384772 0.230455 0.000000 370 Cu 1 5.378224 5.378224 0.243551 -0.000000 371 O 2 3.234442 3.234442 -0.468883 0.000000 372 O 2 3.232090 3.232090 -0.464179 0.000000 373 Cu 1 5.380095 5.380095 0.239810 -0.000000 374 Cu 1 5.384275 5.384275 0.231451 0.000000 375 Cu 1 5.383833 5.383833 0.232335 -0.000000 376 Cu 1 5.380586 5.380586 0.238829 -0.000000 377 O 2 3.232210 3.232210 -0.464419 0.000000 378 O 2 3.233077 3.233077 -0.466153 0.000000 379 Cu 1 5.382359 5.382359 0.235281 -0.000000 380 Cu 1 5.383100 5.383100 0.233800 0.000000 381 Cu 1 5.383310 5.383310 0.233380 -0.000000 382 Cu 1 5.379295 5.379295 0.241410 -0.000000 383 O 2 3.233369 3.233369 -0.466739 0.000000 384 O 2 3.230696 3.230696 -0.461391 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.374 2 Cu 1 11.000 5.689 5.689 -0.000 -0.379 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.623 2.623 0.000 0.755 6 O 2 6.000 2.624 2.624 0.000 0.753 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.688 5.688 -0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.688 5.688 0.000 -0.376 11 O 2 6.000 2.623 2.623 0.000 0.754 12 O 2 6.000 2.624 2.624 0.000 0.753 13 Cu 1 11.000 5.688 5.688 0.000 -0.376 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.624 2.624 0.000 0.753 18 O 2 6.000 2.623 2.623 0.000 0.754 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.690 5.690 0.000 -0.379 21 Cu 1 11.000 5.688 5.688 0.000 -0.375 22 Cu 1 11.000 5.688 5.688 0.000 -0.376 23 O 2 6.000 2.624 2.624 0.000 0.753 24 O 2 6.000 2.623 2.623 0.000 0.754 25 Cu 1 11.000 5.690 5.690 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.690 5.690 -0.000 -0.379 28 Cu 1 11.000 5.687 5.687 0.000 -0.374 29 O 2 6.000 2.623 2.623 0.000 0.755 30 O 2 6.000 2.623 2.623 -0.000 0.754 31 Cu 1 11.000 5.688 5.688 -0.000 -0.377 32 Cu 1 11.000 5.689 5.689 -0.000 -0.377 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.688 5.688 -0.000 -0.375 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 -0.000 0.755 37 Cu 1 11.000 5.688 5.688 0.000 -0.376 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.687 5.687 -0.000 -0.375 40 Cu 1 11.000 5.688 5.688 -0.000 -0.376 41 O 2 6.000 2.623 2.623 0.000 0.754 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.688 5.688 0.000 -0.377 46 Cu 1 11.000 5.689 5.689 0.000 -0.379 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.688 5.688 -0.000 -0.376 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.377 53 O 2 6.000 2.622 2.622 0.000 0.755 54 O 2 6.000 2.623 2.623 0.000 0.753 55 Cu 1 11.000 5.688 5.688 -0.000 -0.377 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.690 5.690 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.754 60 O 2 6.000 2.624 2.624 -0.000 0.753 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.688 5.688 -0.000 -0.377 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.689 5.689 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.753 66 O 2 6.000 2.624 2.624 -0.000 0.753 67 Cu 1 11.000 5.689 5.689 -0.000 -0.379 68 Cu 1 11.000 5.690 5.690 -0.000 -0.379 69 Cu 1 11.000 5.687 5.687 0.000 -0.374 70 Cu 1 11.000 5.689 5.689 -0.000 -0.379 71 O 2 6.000 2.623 2.623 -0.000 0.753 72 O 2 6.000 2.623 2.623 -0.000 0.754 73 Cu 1 11.000 5.689 5.689 0.000 -0.379 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.379 77 O 2 6.000 2.624 2.624 0.000 0.753 78 O 2 6.000 2.624 2.624 -0.000 0.753 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.624 2.624 0.000 0.752 84 O 2 6.000 2.624 2.624 -0.000 0.752 85 Cu 1 11.000 5.687 5.687 0.000 -0.375 86 Cu 1 11.000 5.687 5.687 0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.623 2.623 0.000 0.753 90 O 2 6.000 2.623 2.623 0.000 0.753 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.686 5.686 -0.000 -0.372 93 Cu 1 11.000 5.688 5.688 -0.000 -0.376 94 Cu 1 11.000 5.688 5.688 0.000 -0.375 95 O 2 6.000 2.623 2.623 0.000 0.753 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.688 5.688 0.000 -0.376 98 Cu 1 11.000 5.687 5.687 0.000 -0.374 99 Cu 1 11.000 5.690 5.690 -0.000 -0.379 100 Cu 1 11.000 5.689 5.689 -0.000 -0.378 101 O 2 6.000 2.623 2.623 -0.000 0.753 102 O 2 6.000 2.624 2.624 0.000 0.753 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.379 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.379 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.688 5.688 0.000 -0.375 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.688 5.688 -0.000 -0.376 113 O 2 6.000 2.624 2.624 0.000 0.753 114 O 2 6.000 2.623 2.623 -0.000 0.754 115 Cu 1 11.000 5.688 5.688 -0.000 -0.376 116 Cu 1 11.000 5.689 5.689 -0.000 -0.377 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.689 5.689 -0.000 -0.377 119 O 2 6.000 2.623 2.623 -0.000 0.754 120 O 2 6.000 2.623 2.623 0.000 0.754 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.688 5.688 0.000 -0.376 123 Cu 1 11.000 5.689 5.689 0.000 -0.378 124 Cu 1 11.000 5.685 5.685 0.000 -0.370 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.689 5.689 0.000 -0.377 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.378 131 O 2 6.000 2.623 2.623 0.000 0.753 132 O 2 6.000 2.624 2.624 -0.000 0.753 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.377 137 O 2 6.000 2.624 2.624 0.000 0.752 138 O 2 6.000 2.624 2.624 0.000 0.752 139 Cu 1 11.000 5.688 5.688 0.000 -0.376 140 Cu 1 11.000 5.688 5.688 0.000 -0.376 141 Cu 1 11.000 5.687 5.687 0.000 -0.374 142 Cu 1 11.000 5.688 5.688 -0.000 -0.377 143 O 2 6.000 2.624 2.624 0.000 0.753 144 O 2 6.000 2.622 2.622 0.000 0.755 145 Cu 1 11.000 5.689 5.689 0.000 -0.377 146 Cu 1 11.000 5.688 5.688 -0.000 -0.377 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.372 149 O 2 6.000 2.624 2.624 0.000 0.753 150 O 2 6.000 2.623 2.623 0.000 0.755 151 Cu 1 11.000 5.688 5.688 0.000 -0.376 152 Cu 1 11.000 5.687 5.687 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.377 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.624 2.624 -0.000 0.752 156 O 2 6.000 2.623 2.623 -0.000 0.754 157 Cu 1 11.000 5.687 5.687 -0.000 -0.374 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.687 5.687 0.000 -0.374 160 Cu 1 11.000 5.689 5.689 -0.000 -0.379 161 O 2 6.000 2.623 2.623 -0.000 0.754 162 O 2 6.000 2.624 2.624 0.000 0.752 163 Cu 1 11.000 5.689 5.689 0.000 -0.378 164 Cu 1 11.000 5.688 5.688 -0.000 -0.376 165 Cu 1 11.000 5.686 5.686 0.000 -0.372 166 Cu 1 11.000 5.687 5.687 -0.000 -0.375 167 O 2 6.000 2.624 2.624 0.000 0.753 168 O 2 6.000 2.623 2.623 0.000 0.753 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.624 2.624 0.000 0.753 174 O 2 6.000 2.624 2.624 0.000 0.752 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.690 5.690 -0.000 -0.379 177 Cu 1 11.000 5.691 5.691 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.380 179 O 2 6.000 2.623 2.623 -0.000 0.753 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.377 184 Cu 1 11.000 5.689 5.689 -0.000 -0.379 185 O 2 6.000 2.623 2.623 -0.000 0.754 186 O 2 6.000 2.623 2.623 -0.000 0.753 187 Cu 1 11.000 5.689 5.689 -0.000 -0.379 188 Cu 1 11.000 5.688 5.688 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.373 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.624 2.624 -0.000 0.752 192 O 2 6.000 2.623 2.623 0.000 0.753 193 Cu 1 11.000 5.688 5.688 0.000 -0.377 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.377 200 Cu 1 11.000 5.690 5.690 -0.000 -0.380 201 Cu 1 11.000 5.688 5.688 -0.000 -0.377 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.623 2.623 0.000 0.755 204 O 2 6.000 2.624 2.624 0.000 0.753 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.377 209 O 2 6.000 2.623 2.623 0.000 0.754 210 O 2 6.000 2.623 2.623 0.000 0.754 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.685 5.685 0.000 -0.371 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.377 215 O 2 6.000 2.623 2.623 0.000 0.755 216 O 2 6.000 2.623 2.623 0.000 0.754 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.689 5.689 -0.000 -0.377 220 Cu 1 11.000 5.689 5.689 -0.000 -0.379 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.624 2.624 0.000 0.752 223 Cu 1 11.000 5.689 5.689 0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.376 227 O 2 6.000 2.624 2.624 0.000 0.753 228 O 2 6.000 2.624 2.624 0.000 0.752 229 Cu 1 11.000 5.688 5.688 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.688 5.688 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.754 234 O 2 6.000 2.624 2.624 0.000 0.753 235 Cu 1 11.000 5.687 5.687 0.000 -0.375 236 Cu 1 11.000 5.688 5.688 0.000 -0.375 237 Cu 1 11.000 5.688 5.688 0.000 -0.376 238 Cu 1 11.000 5.688 5.688 0.000 -0.376 239 O 2 6.000 2.623 2.623 0.000 0.753 240 O 2 6.000 2.624 2.624 0.000 0.752 241 Cu 1 11.000 5.688 5.688 0.000 -0.376 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.688 5.688 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.754 246 O 2 6.000 2.623 2.623 0.000 0.753 247 Cu 1 11.000 5.688 5.688 -0.000 -0.377 248 Cu 1 11.000 5.688 5.688 -0.000 -0.376 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.379 251 O 2 6.000 2.624 2.624 0.000 0.753 252 O 2 6.000 2.623 2.623 0.000 0.754 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.686 5.686 0.000 -0.373 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.622 2.622 0.000 0.755 258 O 2 6.000 2.624 2.624 -0.000 0.752 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.375 263 O 2 6.000 2.623 2.623 -0.000 0.754 264 O 2 6.000 2.624 2.624 -0.000 0.753 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.371 269 O 2 6.000 2.623 2.623 0.000 0.754 270 O 2 6.000 2.623 2.623 0.000 0.754 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.688 5.688 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.754 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.687 5.687 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.688 5.688 0.000 -0.377 281 O 2 6.000 2.623 2.623 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.686 5.686 -0.000 -0.373 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.688 5.688 -0.000 -0.377 287 O 2 6.000 2.622 2.622 0.000 0.755 288 O 2 6.000 2.623 2.623 -0.000 0.754 289 Cu 1 11.000 5.687 5.687 0.000 -0.374 290 Cu 1 11.000 5.687 5.687 0.000 -0.373 291 Cu 1 11.000 5.688 5.688 -0.000 -0.377 292 Cu 1 11.000 5.688 5.688 -0.000 -0.376 293 O 2 6.000 2.623 2.623 0.000 0.753 294 O 2 6.000 2.623 2.623 -0.000 0.755 295 Cu 1 11.000 5.690 5.690 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.690 5.690 -0.000 -0.379 299 O 2 6.000 2.624 2.624 -0.000 0.753 300 O 2 6.000 2.624 2.624 -0.000 0.753 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.688 5.688 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.378 305 O 2 6.000 2.623 2.623 0.000 0.754 306 O 2 6.000 2.624 2.624 -0.000 0.753 307 Cu 1 11.000 5.689 5.689 -0.000 -0.377 308 Cu 1 11.000 5.690 5.690 -0.000 -0.379 309 Cu 1 11.000 5.689 5.689 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.624 2.624 0.000 0.753 312 O 2 6.000 2.624 2.624 -0.000 0.753 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.689 5.689 -0.000 -0.379 315 Cu 1 11.000 5.689 5.689 -0.000 -0.379 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.623 2.623 -0.000 0.753 318 O 2 6.000 2.623 2.623 -0.000 0.753 319 Cu 1 11.000 5.688 5.688 -0.000 -0.377 320 Cu 1 11.000 5.690 5.690 -0.000 -0.379 321 Cu 1 11.000 5.688 5.688 0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.377 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.688 5.688 -0.000 -0.375 326 Cu 1 11.000 5.688 5.688 0.000 -0.376 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.376 329 O 2 6.000 2.623 2.623 -0.000 0.754 330 O 2 6.000 2.623 2.623 -0.000 0.754 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 0.000 -0.377 333 Cu 1 11.000 5.689 5.689 -0.000 -0.379 334 Cu 1 11.000 5.688 5.688 -0.000 -0.377 335 O 2 6.000 2.624 2.624 -0.000 0.753 336 O 2 6.000 2.623 2.623 -0.000 0.754 337 Cu 1 11.000 5.687 5.687 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.688 5.688 -0.000 -0.377 341 O 2 6.000 2.623 2.623 0.000 0.754 342 O 2 6.000 2.624 2.624 0.000 0.753 343 Cu 1 11.000 5.687 5.687 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.686 5.686 0.000 -0.373 347 O 2 6.000 2.623 2.623 0.000 0.753 348 O 2 6.000 2.623 2.623 0.000 0.754 349 Cu 1 11.000 5.688 5.688 0.000 -0.377 350 Cu 1 11.000 5.685 5.685 0.000 -0.370 351 Cu 1 11.000 5.688 5.688 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.624 2.624 -0.000 0.752 354 O 2 6.000 2.623 2.623 0.000 0.754 355 Cu 1 11.000 5.689 5.689 -0.000 -0.379 356 Cu 1 11.000 5.689 5.689 -0.000 -0.377 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.754 360 O 2 6.000 2.623 2.623 -0.000 0.753 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.377 363 Cu 1 11.000 5.688 5.688 -0.000 -0.376 364 Cu 1 11.000 5.687 5.687 0.000 -0.375 365 O 2 6.000 2.623 2.623 0.000 0.753 366 O 2 6.000 2.624 2.624 -0.000 0.752 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 -0.000 -0.374 370 Cu 1 11.000 5.686 5.686 0.000 -0.372 371 O 2 6.000 2.624 2.624 0.000 0.752 372 O 2 6.000 2.623 2.623 0.000 0.754 373 Cu 1 11.000 5.687 5.687 0.000 -0.374 374 Cu 1 11.000 5.685 5.685 0.000 -0.370 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.688 5.688 0.000 -0.376 377 O 2 6.000 2.623 2.623 0.000 0.754 378 O 2 6.000 2.624 2.624 0.000 0.753 379 Cu 1 11.000 5.687 5.687 0.000 -0.374 380 Cu 1 11.000 5.683 5.683 0.000 -0.366 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.623 2.623 0.000 0.753 384 O 2 6.000 2.623 2.623 0.000 0.754 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.725 31 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.725 37 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.725 49 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.725 67 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.725 154 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.725 165 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.725 193 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.725 343 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.725 379 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.628497337122099 -------- Informations at step = 4 ------------ Optimization Method = BFGS Total Energy = -14340.6284973371 Internal Pressure [bar] = 461.8711919797 Real energy change = 0.0194113463 Predicted change in energy = -0.0000482178 Scaling factor = 0.0000000000 Step size = 0.0035693741 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1886.425 Convergence check : Max. step size = 0.0035693741 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0004931389 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0013780123 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0001801188 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = 361.8711919797 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 5 -------------------------- CELL| Volume [angstrom^3]: 4820.635 CELL| Vector a [angstrom]: 16.891 0.000 0.000 |a| = 16.891 CELL| Vector b [angstrom]: -0.003 16.896 0.000 |b| = 16.896 CELL| Vector c [angstrom]: 0.004 0.001 16.892 |c| = 16.892 CELL| Angle (b,c), alpha [degree]: 89.997 CELL| Angle (a,c), beta [degree]: 89.986 CELL| Angle (a,b), gamma [degree]: 90.011 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409220 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413188 PW_GRID| Information for grid number 25 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3228E-02 Volume (a.u.^3) 32531.2549 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 26 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1883E-01 Volume (a.u.^3) 32531.2549 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 27 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8716E-01 Volume (a.u.^3) 32531.2549 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 28 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5083 Volume (a.u.^3) 32531.2549 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 25 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 26 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 27 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 28 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 12.9 0.00003311 -14340.6064052460 -1.43E+04 2 OT LS 0.40E-01 5.6 -14340.6022760424 3 OT CG 0.40E-01 13.0 0.00003058 -14340.6054484781 9.57E-04 4 OT LS 0.11E-01 5.7 -14340.6044746984 5 OT CG 0.11E-01 13.2 0.00003008 -14340.6051989300 2.50E-04 6 OT LS 0.28E-02 5.5 -14340.6049500166 7 OT CG 0.28E-02 12.8 0.00002996 -14340.6051338796 6.51E-05 8 OT LS 0.73E-03 5.5 -14340.6050688960 9 OT CG 0.73E-03 12.8 0.00002992 -14340.6051168151 1.71E-05 10 OT LS 0.19E-03 5.5 -14340.6050997555 11 OT CG 0.19E-03 12.8 0.00002992 -14340.6051123297 4.49E-06 12 OT LS 0.51E-04 5.5 -14340.6051078447 13 OT CG 0.51E-04 13.0 0.00002991 -14340.6051111501 1.18E-06 14 OT LS 0.13E-04 5.6 -14340.6051099705 15 OT CG 0.13E-04 12.9 0.00002991 -14340.6051108398 3.10E-07 16 OT LS 0.35E-05 5.5 -14340.6051105295 17 OT CG 0.35E-05 12.8 0.00002991 -14340.6051107582 8.16E-08 18 OT LS 0.92E-06 5.5 -14340.6051106766 19 OT CG 0.92E-06 12.8 0.00002991 -14340.6051107367 2.15E-08 20 OT LS 0.24E-06 5.6 -14340.6051107153 21 OT CG 0.24E-06 12.9 0.00002991 -14340.6051107311 5.65E-09 22 OT LS 0.64E-07 5.6 -14340.6051107254 23 OT CG 0.64E-07 12.8 0.00002991 -14340.6051107296 1.48E-09 24 OT LS 0.17E-07 5.6 -14340.6051107281 25 OT CG 0.17E-07 13.0 0.00002991 -14340.6051107292 3.93E-10 26 OT LS 0.44E-08 5.5 -14340.6051107288 27 OT CG 0.44E-08 12.8 0.00002991 -14340.6051107291 1.02E-10 28 OT LS 0.12E-08 5.5 -14340.6051107290 29 OT CG 0.12E-08 12.8 0.00002991 -14340.6051107291 2.73E-11 30 OT LS 0.30E-09 5.5 -14340.6051107290 31 OT CG 0.30E-09 13.0 0.00002991 -14340.6051107291 9.09E-12 32 OT LS 0.92E-10 5.5 -14340.6051107291 33 OT CG 0.92E-10 12.8 0.00002991 -14340.6051107291 1.82E-12 34 OT LS 0.18E-09 5.8 -14340.6051107291 35 OT CG 0.18E-09 12.9 0.00002991 -14340.6051107291 1.82E-12 36 OT LS 0.37E-09 5.5 -14340.6051107291 37 OT CG 0.37E-09 12.8 0.00002991 -14340.6051107290 9.09E-12 38 OT LS 0.96E-10 5.6 -14340.6051107290 39 OT CG 0.96E-10 12.8 0.00002991 -14340.6051107290 3.64E-12 40 OT LS 0.19E-09 5.5 -14340.6051107290 41 OT CG 0.19E-09 12.8 0.00002991 -14340.6051107290 1.82E-12 42 OT LS 0.38E-09 5.5 -14340.6051107290 43 OT CG 0.38E-09 12.9 0.00002991 -14340.6051107290 1.09E-11 44 OT LS 0.10E-09 5.7 -14340.6051107290 45 OT CG 0.10E-09 13.0 0.00002991 -14340.6051107290 0.00E+00 46 OT LS 0.21E-09 5.5 -14340.6051107290 47 OT CG 0.21E-09 12.8 0.00002991 -14340.6051107290 7.28E-12 48 OT LS 0.42E-09 5.5 -14340.6051107290 49 OT CG 0.42E-09 14.2 0.00002991 -14340.6051107290 9.09E-12 50 OT LS 0.11E-09 5.6 -14340.6051107290 51 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107290 3.64E-12 52 OT LS 0.23E-09 5.5 -14340.6051107290 53 OT CG 0.23E-09 12.8 0.00002991 -14340.6051107290 3.64E-12 54 OT LS 0.45E-09 5.6 -14340.6051107290 55 OT CG 0.45E-09 13.0 0.00002991 -14340.6051107290 1.27E-11 56 OT LS 0.13E-09 5.5 -14340.6051107290 57 OT CG 0.13E-09 12.9 0.00002991 -14340.6051107290 1.82E-12 58 OT LS 0.27E-09 5.5 -14340.6051107290 59 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107290 7.28E-12 60 OT LS 0.72E-10 6.7 -14340.6051107290 61 OT CG 0.72E-10 12.8 0.00002991 -14340.6051107290 1.82E-12 62 OT LS 0.14E-09 5.5 -14340.6051107290 63 OT CG 0.14E-09 12.9 0.00002991 -14340.6051107290 1.82E-12 64 OT LS 0.29E-09 5.6 -14340.6051107290 65 OT CG 0.29E-09 13.1 0.00002991 -14340.6051107290 5.46E-12 66 OT LS 0.57E-09 5.5 -14340.6051107290 67 OT CG 0.57E-09 12.9 0.00002991 -14340.6051107290 1.27E-11 68 OT LS 0.14E-09 5.5 -14340.6051107289 69 OT CG 0.14E-09 12.8 0.00002991 -14340.6051107290 1.82E-12 70 OT LS 0.27E-09 5.6 -14340.6051107290 71 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107290 9.09E-12 72 OT LS 0.55E-09 5.5 -14340.6051107289 73 OT CG 0.55E-09 14.0 0.00002991 -14340.6051107289 1.09E-11 74 OT LS 0.13E-09 5.6 -14340.6051107289 75 OT CG 0.13E-09 12.8 0.00002991 -14340.6051107289 3.64E-12 76 OT LS 0.27E-09 5.6 -14340.6051107289 77 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107289 7.28E-12 78 OT LS 0.73E-10 5.5 -14340.6051107289 79 OT CG 0.73E-10 12.8 0.00002991 -14340.6051107289 3.64E-12 80 OT LS 0.15E-09 5.6 -14340.6051107289 81 OT CG 0.15E-09 12.8 0.00002991 -14340.6051107289 1.82E-12 82 OT LS 0.29E-09 5.5 -14340.6051107289 83 OT CG 0.29E-09 12.9 0.00002991 -14340.6051107289 7.28E-12 84 OT LS 0.58E-09 5.7 -14340.6051107289 85 OT CG 0.58E-09 12.9 0.00002991 -14340.6051107289 1.09E-11 86 OT LS 0.16E-09 5.5 -14340.6051107289 87 OT CG 0.16E-09 12.9 0.00002991 -14340.6051107289 3.64E-12 88 OT LS 0.32E-09 5.5 -14340.6051107289 89 OT CG 0.32E-09 12.8 0.00002991 -14340.6051107289 9.09E-12 90 OT LS 0.92E-10 5.5 -14340.6051107289 91 OT CG 0.92E-10 12.8 0.00002991 -14340.6051107289 0.00E+00 92 OT LS 0.18E-09 5.6 -14340.6051107289 93 OT CG 0.18E-09 12.9 0.00002991 -14340.6051107289 9.09E-12 94 OT LS 0.37E-09 5.6 -14340.6051107289 95 OT CG 0.37E-09 12.9 0.00002991 -14340.6051107289 5.46E-12 96 OT LS 0.11E-09 5.6 -14340.6051107289 97 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107289 3.64E-12 98 OT LS 0.22E-09 5.5 -14340.6051107289 99 OT CG 0.22E-09 12.9 0.00002991 -14340.6051107289 1.82E-12 100 OT LS 0.43E-09 5.5 -14340.6051107289 101 OT CG 0.43E-09 12.8 0.00002991 -14340.6051107289 1.09E-11 102 OT LS 0.10E-09 5.6 -14340.6051107289 103 OT CG 0.10E-09 12.9 0.00002991 -14340.6051107289 5.46E-12 104 OT LS 0.20E-09 5.6 -14340.6051107289 105 OT CG 0.20E-09 12.9 0.00002991 -14340.6051107289 5.46E-12 106 OT LS 0.41E-09 5.5 -14340.6051107289 107 OT CG 0.41E-09 12.8 0.00002991 -14340.6051107288 9.09E-12 108 OT LS 0.12E-09 7.2 -14340.6051107288 109 OT CG 0.12E-09 12.8 0.00002991 -14340.6051107288 1.82E-12 110 OT LS 0.23E-09 5.5 -14340.6051107288 111 OT CG 0.23E-09 12.8 0.00002991 -14340.6051107288 5.46E-12 112 OT LS 0.47E-09 5.5 -14340.6051107288 113 OT CG 0.47E-09 12.9 0.00002991 -14340.6051107288 1.09E-11 114 OT LS 0.11E-09 5.6 -14340.6051107288 115 OT CG 0.11E-09 12.8 0.00002991 -14340.6051107288 1.82E-12 116 OT LS 0.22E-09 5.5 -14340.6051107288 117 OT CG 0.22E-09 12.8 0.00002991 -14340.6051107288 5.46E-12 118 OT LS 0.45E-09 5.5 -14340.6051107288 119 OT CG 0.45E-09 12.8 0.00002991 -14340.6051107288 1.09E-11 120 OT LS 0.13E-09 5.5 -14340.6051107288 121 OT CG 0.13E-09 12.9 0.00002991 -14340.6051107288 1.82E-12 122 OT LS 0.26E-09 5.5 -14340.6051107288 123 OT CG 0.26E-09 12.9 0.00002991 -14340.6051107288 7.28E-12 124 OT LS 0.51E-09 5.6 -14340.6051107288 125 OT CG 0.51E-09 12.8 0.00002991 -14340.6051107288 1.27E-11 126 OT LS 0.13E-09 5.5 -14340.6051107288 127 OT CG 0.13E-09 12.7 0.00002991 -14340.6051107288 1.82E-12 128 OT LS 0.27E-09 5.5 -14340.6051107288 129 OT CG 0.27E-09 12.8 0.00002991 -14340.6051107288 9.09E-12 130 OT LS 0.72E-10 5.5 -14340.6051107288 131 OT CG 0.72E-10 12.7 0.00002991 -14340.6051107288 1.82E-12 132 OT LS 0.14E-09 5.5 -14340.6051107288 133 OT CG 0.14E-09 12.8 0.00002991 -14340.6051107288 0.00E+00 134 OT LS 0.29E-09 5.5 -14340.6051107288 135 OT CG 0.29E-09 12.9 0.00002991 -14340.6051107288 5.46E-12 136 OT LS 0.58E-09 5.5 -14340.6051107288 137 OT CG 0.58E-09 12.8 0.00002991 -14340.6051107288 1.64E-11 138 OT LS 0.15E-09 5.5 -14340.6051107287 139 OT CG 0.15E-09 12.9 0.00002991 -14340.6051107288 1.82E-12 140 OT LS 0.30E-09 5.5 -14340.6051107287 141 OT CG 0.30E-09 12.8 0.00002991 -14340.6051107287 9.09E-12 142 OT LS 0.77E-10 5.5 -14340.6051107287 143 OT CG 0.77E-10 12.8 0.00002991 -14340.6051107287 1.82E-12 144 OT LS 0.15E-09 5.5 -14340.6051107287 145 OT CG 0.15E-09 13.0 0.00002991 -14340.6051107287 5.46E-12 146 OT LS 0.31E-09 5.5 -14340.6051107287 147 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107287 5.46E-12 148 OT LS 0.97E-10 5.6 -14340.6051107287 149 OT CG 0.97E-10 12.8 0.00002991 -14340.6051107287 1.82E-12 150 OT LS 0.19E-09 5.5 -14340.6051107287 151 OT CG 0.19E-09 12.8 0.00002991 -14340.6051107287 3.64E-12 152 OT LS 0.39E-09 5.6 -14340.6051107287 153 OT CG 0.39E-09 12.9 0.00002991 -14340.6051107287 7.28E-12 154 OT LS 0.83E-10 5.6 -14340.6051107287 155 OT CG 0.83E-10 12.9 0.00002991 -14340.6051107287 5.46E-12 156 OT LS 0.17E-09 5.5 -14340.6051107287 157 OT CG 0.17E-09 12.9 0.00002991 -14340.6051107287 1.82E-12 158 OT LS 0.33E-09 5.5 -14340.6051107287 159 OT CG 0.33E-09 12.7 0.00002991 -14340.6051107287 7.28E-12 160 OT LS 0.79E-10 5.5 -14340.6051107287 161 OT CG 0.79E-10 12.8 0.00002991 -14340.6051107287 1.82E-12 162 OT LS 0.16E-09 5.7 -14340.6051107287 163 OT CG 0.16E-09 12.9 0.00002991 -14340.6051107287 3.64E-12 164 OT LS 0.31E-09 5.6 -14340.6051107287 165 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107287 7.28E-12 166 OT LS 0.88E-10 5.5 -14340.6051107287 167 OT CG 0.88E-10 12.9 0.00002991 -14340.6051107287 3.64E-12 168 OT LS 0.18E-09 5.5 -14340.6051107287 169 OT CG 0.18E-09 12.8 0.00002991 -14340.6051107287 3.64E-12 170 OT LS 0.35E-09 5.5 -14340.6051107287 171 OT CG 0.35E-09 12.7 0.00002991 -14340.6051107287 7.28E-12 172 OT LS 0.97E-10 5.7 -14340.6051107287 173 OT CG 0.97E-10 12.8 0.00002991 -14340.6051107287 3.64E-12 174 OT LS 0.19E-09 5.6 -14340.6051107287 175 OT CG 0.19E-09 12.9 0.00002991 -14340.6051107287 5.46E-12 176 OT LS 0.39E-09 5.5 -14340.6051107287 177 OT CG 0.39E-09 12.8 0.00002991 -14340.6051107287 5.46E-12 178 OT LS 0.82E-10 5.6 -14340.6051107286 179 OT CG 0.82E-10 12.7 0.00002991 -14340.6051107287 3.64E-12 180 OT LS 0.16E-09 5.5 -14340.6051107287 181 OT CG 0.16E-09 12.7 0.00002991 -14340.6051107287 5.46E-12 182 OT LS 0.33E-09 5.6 -14340.6051107286 183 OT CG 0.33E-09 12.9 0.00002991 -14340.6051107286 5.46E-12 184 OT LS 0.77E-10 5.6 -14340.6051107286 185 OT CG 0.77E-10 12.9 0.00002991 -14340.6051107286 1.82E-12 186 OT LS 0.15E-09 5.5 -14340.6051107286 187 OT CG 0.15E-09 12.8 0.00002991 -14340.6051107286 7.28E-12 188 OT LS 0.31E-09 5.6 -14340.6051107286 189 OT CG 0.31E-09 12.8 0.00002991 -14340.6051107286 3.64E-12 190 OT LS 0.85E-10 5.5 -14340.6051107286 191 OT CG 0.85E-10 13.9 0.00002991 -14340.6051107286 5.46E-12 192 OT LS 0.17E-09 5.7 -14340.6051107286 193 OT CG 0.17E-09 15.1 0.00002991 -14340.6051107286 3.64E-12 194 OT LS 0.34E-09 5.6 -14340.6051107286 195 OT CG 0.34E-09 12.8 0.00002991 -14340.6051107286 5.46E-12 196 OT LS 0.91E-10 5.5 -14340.6051107286 197 OT CG 0.91E-10 12.7 0.00002991 -14340.6051107286 1.82E-12 198 OT LS 0.18E-09 5.5 -14340.6051107286 199 OT CG 0.18E-09 12.8 0.00002991 -14340.6051107286 3.64E-12 200 OT LS 0.37E-09 5.6 -14340.6051107286 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995124620 0.0004875380 Core density on regular grids: 3583.9999686105 -0.0000313895 Total charge density on r-space grids: 0.0004561484 Total charge density g-space grids: 0.0004561484 Overlap energy of the core charge distribution: 0.00003141061571 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.14271598566665 Hartree energy: 2736.99206511802686 Exchange-correlation energy: -2446.13524214144945 Dispersion energy: -3.53232839871038 DFT+U energy: 20.39209678202605 Total energy: -14340.60511072860572 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000148506 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.377908 5.377908 0.244184 -0.000000 2 Cu 1 5.383961 5.383962 0.232077 -0.000000 3 Cu 1 5.382531 5.382531 0.234938 -0.000000 4 Cu 1 5.384352 5.384352 0.231296 -0.000000 5 O 2 3.230309 3.230309 -0.460617 0.000000 6 O 2 3.234184 3.234184 -0.468367 0.000000 7 Cu 1 5.383451 5.383451 0.233097 -0.000000 8 Cu 1 5.384807 5.384807 0.230387 -0.000000 9 Cu 1 5.383970 5.383970 0.232060 -0.000000 10 Cu 1 5.377824 5.377824 0.244353 -0.000000 11 O 2 3.233257 3.233257 -0.466515 0.000000 12 O 2 3.234193 3.234193 -0.468386 0.000000 13 Cu 1 5.383849 5.383849 0.232302 -0.000000 14 Cu 1 5.388575 5.388575 0.222850 -0.000000 15 Cu 1 5.383563 5.383563 0.232875 -0.000000 16 Cu 1 5.383304 5.383304 0.233391 -0.000000 17 O 2 3.233553 3.233553 -0.467105 0.000000 18 O 2 3.232380 3.232380 -0.464759 0.000000 19 Cu 1 5.380004 5.380004 0.239993 -0.000000 20 Cu 1 5.389647 5.389647 0.220706 0.000000 21 Cu 1 5.380580 5.380581 0.238839 -0.000000 22 Cu 1 5.383577 5.383577 0.232847 -0.000000 23 O 2 3.232327 3.232327 -0.464655 0.000000 24 O 2 3.232703 3.232703 -0.465407 0.000000 25 Cu 1 5.385183 5.385183 0.229634 -0.000000 26 Cu 1 5.387541 5.387541 0.224918 -0.000000 27 Cu 1 5.382393 5.382393 0.235215 -0.000000 28 Cu 1 5.381268 5.381268 0.237463 0.000000 29 O 2 3.231470 3.231470 -0.462940 0.000000 30 O 2 3.231872 3.231872 -0.463744 0.000000 31 Cu 1 5.387610 5.387610 0.224780 -0.000000 32 Cu 1 5.383254 5.383254 0.233492 -0.000000 33 Cu 1 5.381751 5.381751 0.236499 -0.000000 34 Cu 1 5.382072 5.382072 0.235856 -0.000000 35 O 2 3.232369 3.232369 -0.464739 0.000000 36 O 2 3.231952 3.231952 -0.463903 0.000000 37 Cu 1 5.388262 5.388262 0.223475 -0.000000 38 Cu 1 5.385313 5.385313 0.229373 -0.000000 39 Cu 1 5.377032 5.377032 0.245935 -0.000000 40 Cu 1 5.385134 5.385134 0.229733 -0.000000 41 O 2 3.231398 3.231398 -0.462796 0.000000 42 O 2 3.232143 3.232143 -0.464286 0.000000 43 Cu 1 5.387290 5.387290 0.225421 0.000000 44 Cu 1 5.387389 5.387389 0.225223 -0.000000 45 Cu 1 5.379879 5.379879 0.240242 -0.000000 46 Cu 1 5.383615 5.383615 0.232770 -0.000000 47 O 2 3.231239 3.231239 -0.462478 0.000000 48 O 2 3.231934 3.231934 -0.463867 0.000000 49 Cu 1 5.389643 5.389643 0.220713 -0.000000 50 Cu 1 5.383751 5.383751 0.232499 -0.000000 51 Cu 1 5.380042 5.380042 0.239916 -0.000000 52 Cu 1 5.383371 5.383371 0.233258 -0.000000 53 O 2 3.230045 3.230045 -0.460090 0.000000 54 O 2 3.234462 3.234462 -0.468924 0.000000 55 Cu 1 5.385033 5.385033 0.229933 -0.000000 56 Cu 1 5.381390 5.381390 0.237220 -0.000000 57 Cu 1 5.380369 5.380369 0.239262 -0.000000 58 Cu 1 5.385759 5.385759 0.228481 -0.000000 59 O 2 3.231419 3.231419 -0.462838 0.000000 60 O 2 3.235370 3.235370 -0.470740 0.000000 61 Cu 1 5.384980 5.384980 0.230040 -0.000000 62 Cu 1 5.383814 5.383814 0.232372 -0.000000 63 Cu 1 5.380895 5.380895 0.238210 -0.000000 64 Cu 1 5.383557 5.383557 0.232886 -0.000000 65 O 2 3.233966 3.233966 -0.467932 0.000000 66 O 2 3.234617 3.234617 -0.469234 0.000000 67 Cu 1 5.389348 5.389348 0.221304 -0.000000 68 Cu 1 5.389306 5.389306 0.221388 -0.000000 69 Cu 1 5.375170 5.375170 0.249661 -0.000000 70 Cu 1 5.383643 5.383643 0.232713 -0.000000 71 O 2 3.231957 3.231956 -0.463913 0.000000 72 O 2 3.231719 3.231719 -0.463438 0.000000 73 Cu 1 5.382813 5.382813 0.234374 -0.000000 74 Cu 1 5.384210 5.384210 0.231581 -0.000000 75 Cu 1 5.383736 5.383736 0.232527 -0.000000 76 Cu 1 5.383253 5.383253 0.233495 -0.000000 77 O 2 3.232090 3.232090 -0.464180 0.000000 78 O 2 3.234654 3.234654 -0.469307 0.000000 79 Cu 1 5.380014 5.380014 0.239972 -0.000000 80 Cu 1 5.384610 5.384610 0.230780 -0.000000 81 Cu 1 5.383259 5.383259 0.233483 -0.000000 82 Cu 1 5.383601 5.383601 0.232799 -0.000000 83 O 2 3.234203 3.234203 -0.468406 0.000000 84 O 2 3.236207 3.236207 -0.472415 0.000000 85 Cu 1 5.381427 5.381427 0.237145 -0.000000 86 Cu 1 5.387831 5.387831 0.224337 0.000000 87 Cu 1 5.381791 5.381792 0.236417 -0.000000 88 Cu 1 5.380906 5.380906 0.238188 -0.000000 89 O 2 3.233128 3.233128 -0.466256 0.000000 90 O 2 3.233526 3.233526 -0.467053 0.000000 91 Cu 1 5.380831 5.380831 0.238338 -0.000000 92 Cu 1 5.385237 5.385237 0.229527 0.000000 93 Cu 1 5.382936 5.382936 0.234128 -0.000000 94 Cu 1 5.382443 5.382443 0.235114 -0.000000 95 O 2 3.233225 3.233225 -0.466451 0.000000 96 O 2 3.231832 3.231832 -0.463664 0.000000 97 Cu 1 5.379477 5.379477 0.241046 -0.000000 98 Cu 1 5.385584 5.385584 0.228831 0.000000 99 Cu 1 5.385859 5.385859 0.228283 -0.000000 100 Cu 1 5.382949 5.382949 0.234101 -0.000000 101 O 2 3.234097 3.234097 -0.468194 0.000000 102 O 2 3.233241 3.233241 -0.466482 0.000000 103 Cu 1 5.385767 5.385767 0.228467 -0.000000 104 Cu 1 5.385187 5.385187 0.229626 -0.000000 105 Cu 1 5.380901 5.380901 0.238197 0.000000 106 Cu 1 5.384396 5.384396 0.231207 -0.000000 107 O 2 3.233959 3.233959 -0.467918 -0.000000 108 O 2 3.233356 3.233356 -0.466712 0.000000 109 Cu 1 5.383886 5.383886 0.232227 -0.000000 110 Cu 1 5.382853 5.382853 0.234294 0.000000 111 Cu 1 5.383114 5.383114 0.233772 -0.000000 112 Cu 1 5.382221 5.382221 0.235558 -0.000000 113 O 2 3.234615 3.234615 -0.469231 0.000000 114 O 2 3.233140 3.233140 -0.466279 0.000000 115 Cu 1 5.382653 5.382653 0.234695 -0.000000 116 Cu 1 5.386433 5.386433 0.227134 0.000000 117 Cu 1 5.381574 5.381574 0.236853 -0.000000 118 Cu 1 5.382339 5.382339 0.235321 -0.000000 119 O 2 3.233335 3.233335 -0.466669 0.000000 120 O 2 3.233387 3.233387 -0.466773 0.000000 121 Cu 1 5.383388 5.383388 0.233224 -0.000000 122 Cu 1 5.381747 5.381747 0.236506 0.000000 123 Cu 1 5.382929 5.382929 0.234142 -0.000000 124 Cu 1 5.383102 5.383102 0.233795 0.000000 125 O 2 3.234739 3.234739 -0.469479 -0.000000 126 O 2 3.232889 3.232889 -0.465779 0.000000 127 Cu 1 5.382854 5.382854 0.234292 0.000000 128 Cu 1 5.382353 5.382353 0.235294 -0.000000 129 Cu 1 5.383693 5.383693 0.232614 -0.000000 130 Cu 1 5.383928 5.383928 0.232144 0.000000 131 O 2 3.234529 3.234529 -0.469058 0.000000 132 O 2 3.235114 3.235114 -0.470227 -0.000000 133 Cu 1 5.382509 5.382509 0.234982 0.000000 134 Cu 1 5.382399 5.382399 0.235201 -0.000000 135 Cu 1 5.384936 5.384936 0.230128 -0.000000 136 Cu 1 5.382536 5.382536 0.234929 -0.000000 137 O 2 3.235455 3.235455 -0.470911 0.000000 138 O 2 3.235387 3.235387 -0.470774 0.000000 139 Cu 1 5.383271 5.383271 0.233459 0.000000 140 Cu 1 5.383624 5.383624 0.232751 0.000000 141 Cu 1 5.381306 5.381306 0.237388 -0.000000 142 Cu 1 5.384540 5.384540 0.230920 0.000000 143 O 2 3.234113 3.234113 -0.468226 0.000000 144 O 2 3.232757 3.232757 -0.465513 0.000000 145 Cu 1 5.384434 5.384434 0.231132 -0.000000 146 Cu 1 5.383103 5.383103 0.233795 0.000000 147 Cu 1 5.383047 5.383047 0.233907 -0.000000 148 Cu 1 5.386288 5.386288 0.227423 0.000000 149 O 2 3.233740 3.233740 -0.467479 0.000000 150 O 2 3.231384 3.231384 -0.462768 0.000000 151 Cu 1 5.383127 5.383127 0.233745 0.000000 152 Cu 1 5.378713 5.378713 0.242575 -0.000000 153 Cu 1 5.386515 5.386515 0.226969 0.000000 154 Cu 1 5.387524 5.387524 0.224953 -0.000000 155 O 2 3.235660 3.235660 -0.471320 0.000000 156 O 2 3.231024 3.231024 -0.462049 0.000000 157 Cu 1 5.384487 5.384487 0.231026 0.000000 158 Cu 1 5.383622 5.383622 0.232757 0.000000 159 Cu 1 5.381220 5.381220 0.237559 -0.000000 160 Cu 1 5.383986 5.383986 0.232028 -0.000000 161 O 2 3.233644 3.233644 -0.467288 -0.000000 162 O 2 3.233717 3.233717 -0.467435 0.000000 163 Cu 1 5.385468 5.385468 0.229064 0.000000 164 Cu 1 5.383966 5.383966 0.232067 0.000000 165 Cu 1 5.378651 5.378651 0.242699 -0.000000 166 Cu 1 5.384093 5.384093 0.231813 0.000000 167 O 2 3.234338 3.234338 -0.468677 0.000000 168 O 2 3.232450 3.232450 -0.464901 0.000000 169 Cu 1 5.384215 5.384215 0.231570 -0.000000 170 Cu 1 5.386446 5.386446 0.227109 -0.000000 171 Cu 1 5.378836 5.378836 0.242329 -0.000000 172 Cu 1 5.383846 5.383846 0.232308 -0.000000 173 O 2 3.233842 3.233842 -0.467685 0.000000 174 O 2 3.233668 3.233668 -0.467336 0.000000 175 Cu 1 5.380730 5.380730 0.238540 -0.000000 176 Cu 1 5.384906 5.384906 0.230187 -0.000000 177 Cu 1 5.387493 5.387493 0.225014 -0.000000 178 Cu 1 5.387842 5.387842 0.224317 -0.000000 179 O 2 3.234986 3.234986 -0.469971 0.000000 180 O 2 3.231676 3.231676 -0.463353 0.000000 181 Cu 1 5.385905 5.385905 0.228191 -0.000000 182 Cu 1 5.385254 5.385254 0.229491 0.000000 183 Cu 1 5.385251 5.385251 0.229498 -0.000000 184 Cu 1 5.384307 5.384307 0.231387 -0.000000 185 O 2 3.233703 3.233703 -0.467405 0.000000 186 O 2 3.232887 3.232887 -0.465774 0.000000 187 Cu 1 5.383837 5.383838 0.232325 -0.000000 188 Cu 1 5.385761 5.385761 0.228477 0.000000 189 Cu 1 5.378501 5.378502 0.242997 -0.000000 190 Cu 1 5.384723 5.384723 0.230553 -0.000000 191 O 2 3.235745 3.235745 -0.471490 0.000000 192 O 2 3.232897 3.232897 -0.465793 0.000000 193 Cu 1 5.387094 5.387094 0.225811 -0.000000 194 Cu 1 5.384914 5.384914 0.230171 -0.000000 195 Cu 1 5.385963 5.385963 0.228074 -0.000000 196 Cu 1 5.383176 5.383176 0.233647 -0.000000 197 O 2 3.229273 3.229273 -0.458546 0.000000 198 O 2 3.231158 3.231158 -0.462316 0.000000 199 Cu 1 5.381383 5.381383 0.237234 -0.000000 200 Cu 1 5.389575 5.389575 0.220851 -0.000000 201 Cu 1 5.381622 5.381622 0.236755 -0.000000 202 Cu 1 5.383616 5.383616 0.232767 -0.000000 203 O 2 3.229605 3.229605 -0.459211 0.000000 204 O 2 3.232619 3.232619 -0.465238 0.000000 205 Cu 1 5.386275 5.386275 0.227450 -0.000000 206 Cu 1 5.386869 5.386869 0.226262 -0.000000 207 Cu 1 5.385517 5.385517 0.228966 -0.000000 208 Cu 1 5.384204 5.384204 0.231591 -0.000000 209 O 2 3.230808 3.230807 -0.461615 0.000000 210 O 2 3.231150 3.231150 -0.462300 0.000000 211 Cu 1 5.383340 5.383340 0.233320 -0.000000 212 Cu 1 5.384371 5.384371 0.231258 0.000000 213 Cu 1 5.382746 5.382746 0.234508 -0.000000 214 Cu 1 5.383549 5.383549 0.232902 -0.000000 215 O 2 3.230784 3.230784 -0.461568 0.000000 216 O 2 3.231107 3.231107 -0.462213 0.000000 217 Cu 1 5.382718 5.382718 0.234563 0.000000 218 Cu 1 5.384574 5.384574 0.230853 -0.000000 219 Cu 1 5.381908 5.381908 0.236183 -0.000000 220 Cu 1 5.383475 5.383475 0.233050 -0.000000 221 O 2 3.231676 3.231676 -0.463352 0.000000 222 O 2 3.235913 3.235913 -0.471827 0.000000 223 Cu 1 5.383353 5.383353 0.233295 -0.000000 224 Cu 1 5.383933 5.383933 0.232135 -0.000000 225 Cu 1 5.383252 5.383252 0.233496 -0.000000 226 Cu 1 5.380338 5.380338 0.239323 0.000000 227 O 2 3.233853 3.233853 -0.467706 0.000000 228 O 2 3.234794 3.234794 -0.469589 0.000000 229 Cu 1 5.380809 5.380809 0.238383 -0.000000 230 Cu 1 5.386034 5.386034 0.227931 0.000000 231 Cu 1 5.379283 5.379283 0.241435 -0.000000 232 Cu 1 5.385396 5.385396 0.229208 0.000000 233 O 2 3.232763 3.232763 -0.465526 0.000000 234 O 2 3.233998 3.233998 -0.467996 0.000000 235 Cu 1 5.377469 5.377469 0.245062 0.000000 236 Cu 1 5.382387 5.382387 0.235226 0.000000 237 Cu 1 5.382519 5.382519 0.234963 -0.000000 238 Cu 1 5.384308 5.384308 0.231384 -0.000000 239 O 2 3.232979 3.232979 -0.465958 0.000000 240 O 2 3.234261 3.234261 -0.468523 0.000000 241 Cu 1 5.381749 5.381749 0.236502 0.000000 242 Cu 1 5.382259 5.382259 0.235483 -0.000000 243 Cu 1 5.384094 5.384094 0.231811 -0.000000 244 Cu 1 5.386015 5.386015 0.227970 -0.000000 245 O 2 3.231680 3.231680 -0.463360 0.000000 246 O 2 3.233153 3.233153 -0.466305 0.000000 247 Cu 1 5.382294 5.382294 0.235413 0.000000 248 Cu 1 5.381986 5.381986 0.236028 -0.000000 249 Cu 1 5.381883 5.381883 0.236235 -0.000000 250 Cu 1 5.385293 5.385294 0.229413 -0.000000 251 O 2 3.233735 3.233735 -0.467470 0.000000 252 O 2 3.232830 3.232830 -0.465661 0.000000 253 Cu 1 5.386045 5.386045 0.227911 -0.000000 254 Cu 1 5.383332 5.383332 0.233335 -0.000000 255 Cu 1 5.376820 5.376820 0.246361 0.000000 256 Cu 1 5.384256 5.384256 0.231487 -0.000000 257 O 2 3.231253 3.231253 -0.462506 0.000000 258 O 2 3.234250 3.234250 -0.468500 0.000000 259 Cu 1 5.384365 5.384365 0.231270 -0.000000 260 Cu 1 5.385111 5.385111 0.229778 -0.000000 261 Cu 1 5.380796 5.380796 0.238408 -0.000000 262 Cu 1 5.382194 5.382194 0.235612 -0.000000 263 O 2 3.233195 3.233195 -0.466390 0.000000 264 O 2 3.233952 3.233952 -0.467904 0.000000 265 Cu 1 5.383335 5.383335 0.233331 -0.000000 266 Cu 1 5.391691 5.391691 0.216618 0.000000 267 Cu 1 5.384986 5.384986 0.230028 -0.000000 268 Cu 1 5.377569 5.377569 0.244863 -0.000000 269 O 2 3.230891 3.230891 -0.461783 0.000000 270 O 2 3.230692 3.230692 -0.461384 0.000000 271 Cu 1 5.386424 5.386424 0.227152 -0.000000 272 Cu 1 5.392333 5.392333 0.215334 -0.000000 273 Cu 1 5.385648 5.385648 0.228704 -0.000000 274 Cu 1 5.384059 5.384059 0.231883 -0.000000 275 O 2 3.230165 3.230165 -0.460329 0.000000 276 O 2 3.229972 3.229972 -0.459944 0.000000 277 Cu 1 5.388100 5.388100 0.223800 -0.000000 278 Cu 1 5.384459 5.384459 0.231083 0.000000 279 Cu 1 5.385063 5.385063 0.229875 -0.000000 280 Cu 1 5.380723 5.380723 0.238554 -0.000000 281 O 2 3.230270 3.230270 -0.460540 0.000000 282 O 2 3.229420 3.229420 -0.458840 0.000000 283 Cu 1 5.385286 5.385286 0.229427 -0.000000 284 Cu 1 5.388815 5.388815 0.222369 0.000000 285 Cu 1 5.384911 5.384911 0.230178 -0.000000 286 Cu 1 5.379543 5.379543 0.240913 -0.000000 287 O 2 3.230945 3.230945 -0.461891 0.000000 288 O 2 3.231702 3.231702 -0.463404 0.000000 289 Cu 1 5.380661 5.380661 0.238679 -0.000000 290 Cu 1 5.381721 5.381721 0.236558 0.000000 291 Cu 1 5.388404 5.388404 0.223192 -0.000000 292 Cu 1 5.383265 5.383265 0.233469 -0.000000 293 O 2 3.230915 3.230915 -0.461830 0.000000 294 O 2 3.231887 3.231887 -0.463775 0.000000 295 Cu 1 5.383215 5.383215 0.233569 -0.000000 296 Cu 1 5.384425 5.384425 0.231150 -0.000000 297 Cu 1 5.385268 5.385268 0.229464 -0.000000 298 Cu 1 5.384169 5.384169 0.231662 -0.000000 299 O 2 3.232724 3.232724 -0.465449 0.000000 300 O 2 3.234811 3.234811 -0.469621 -0.000000 301 Cu 1 5.383170 5.383170 0.233660 -0.000000 302 Cu 1 5.384711 5.384711 0.230578 -0.000000 303 Cu 1 5.381992 5.381992 0.236017 -0.000000 304 Cu 1 5.382777 5.382777 0.234446 -0.000000 305 O 2 3.231382 3.231382 -0.462764 0.000000 306 O 2 3.233665 3.233665 -0.467330 0.000000 307 Cu 1 5.382731 5.382732 0.234537 -0.000000 308 Cu 1 5.386885 5.386885 0.226231 -0.000000 309 Cu 1 5.387378 5.387378 0.225245 -0.000000 310 Cu 1 5.383404 5.383404 0.233192 -0.000000 311 O 2 3.232437 3.232437 -0.464873 0.000000 312 O 2 3.233573 3.233573 -0.467147 -0.000000 313 Cu 1 5.384486 5.384486 0.231027 -0.000000 314 Cu 1 5.383985 5.383985 0.232030 -0.000000 315 Cu 1 5.383333 5.383333 0.233334 -0.000000 316 Cu 1 5.387615 5.387615 0.224771 -0.000000 317 O 2 3.233770 3.233770 -0.467540 0.000000 318 O 2 3.232986 3.232986 -0.465972 0.000000 319 Cu 1 5.385147 5.385148 0.229705 -0.000000 320 Cu 1 5.383465 5.383465 0.233070 -0.000000 321 Cu 1 5.378966 5.378966 0.242068 -0.000000 322 Cu 1 5.382350 5.382350 0.235301 -0.000000 323 O 2 3.232577 3.232577 -0.465154 0.000000 324 O 2 3.232953 3.232953 -0.465906 0.000000 325 Cu 1 5.384523 5.384523 0.230955 -0.000000 326 Cu 1 5.385009 5.385009 0.229981 0.000000 327 Cu 1 5.379989 5.379989 0.240021 -0.000000 328 Cu 1 5.383810 5.383810 0.232381 -0.000000 329 O 2 3.233308 3.233308 -0.466616 -0.000000 330 O 2 3.231883 3.231883 -0.463767 0.000000 331 Cu 1 5.385537 5.385537 0.228926 -0.000000 332 Cu 1 5.386601 5.386601 0.226798 -0.000000 333 Cu 1 5.384275 5.384275 0.231450 -0.000000 334 Cu 1 5.382443 5.382443 0.235115 -0.000000 335 O 2 3.233436 3.233436 -0.466871 -0.000000 336 O 2 3.231814 3.231814 -0.463628 0.000000 337 Cu 1 5.385360 5.385360 0.229280 0.000000 338 Cu 1 5.382180 5.382180 0.235640 0.000000 339 Cu 1 5.379247 5.379247 0.241506 -0.000000 340 Cu 1 5.382259 5.382260 0.235481 -0.000000 341 O 2 3.232750 3.232750 -0.465501 0.000000 342 O 2 3.232863 3.232863 -0.465726 0.000000 343 Cu 1 5.383820 5.383820 0.232360 0.000000 344 Cu 1 5.384993 5.384993 0.230015 -0.000000 345 Cu 1 5.382153 5.382153 0.235694 0.000000 346 Cu 1 5.381988 5.381989 0.236023 -0.000000 347 O 2 3.233596 3.233596 -0.467192 0.000000 348 O 2 3.231695 3.231695 -0.463391 0.000000 349 Cu 1 5.382692 5.382692 0.234616 -0.000000 350 Cu 1 5.380651 5.380651 0.238698 0.000000 351 Cu 1 5.380850 5.380850 0.238300 -0.000000 352 Cu 1 5.383574 5.383574 0.232851 -0.000000 353 O 2 3.235574 3.235574 -0.471149 0.000000 354 O 2 3.232978 3.232978 -0.465956 0.000000 355 Cu 1 5.386140 5.386140 0.227721 -0.000000 356 Cu 1 5.384524 5.384524 0.230953 -0.000000 357 Cu 1 5.379223 5.379223 0.241553 -0.000000 358 Cu 1 5.385608 5.385608 0.228783 -0.000000 359 O 2 3.233152 3.233152 -0.466303 0.000000 360 O 2 3.232710 3.232710 -0.465420 0.000000 361 Cu 1 5.381496 5.381496 0.237009 -0.000000 362 Cu 1 5.386669 5.386669 0.226663 0.000000 363 Cu 1 5.385170 5.385170 0.229659 -0.000000 364 Cu 1 5.380699 5.380699 0.238601 -0.000000 365 O 2 3.232752 3.232752 -0.465504 0.000000 366 O 2 3.232915 3.232915 -0.465831 0.000000 367 Cu 1 5.380680 5.380680 0.238640 -0.000000 368 Cu 1 5.385723 5.385723 0.228554 0.000000 369 Cu 1 5.385791 5.385791 0.228418 0.000000 370 Cu 1 5.378006 5.378006 0.243988 -0.000000 371 O 2 3.234056 3.234056 -0.468113 0.000000 372 O 2 3.231352 3.231352 -0.462705 0.000000 373 Cu 1 5.380720 5.380720 0.238560 -0.000000 374 Cu 1 5.384024 5.384024 0.231952 0.000000 375 Cu 1 5.384077 5.384077 0.231846 -0.000000 376 Cu 1 5.380993 5.380993 0.238014 -0.000000 377 O 2 3.231787 3.231787 -0.463575 0.000000 378 O 2 3.232631 3.232631 -0.465261 0.000000 379 Cu 1 5.382721 5.382721 0.234559 0.000000 380 Cu 1 5.382953 5.382953 0.234094 0.000000 381 Cu 1 5.383484 5.383485 0.233031 -0.000000 382 Cu 1 5.379414 5.379414 0.241172 -0.000000 383 O 2 3.233287 3.233287 -0.466573 0.000000 384 O 2 3.230494 3.230494 -0.460988 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.374 2 Cu 1 11.000 5.690 5.690 -0.000 -0.379 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.623 2.623 0.000 0.755 6 O 2 6.000 2.624 2.624 0.000 0.753 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.688 5.688 -0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.688 5.688 0.000 -0.376 11 O 2 6.000 2.623 2.623 0.000 0.754 12 O 2 6.000 2.624 2.624 0.000 0.753 13 Cu 1 11.000 5.688 5.688 0.000 -0.376 14 Cu 1 11.000 5.688 5.688 -0.000 -0.376 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.623 2.623 0.000 0.753 18 O 2 6.000 2.623 2.623 0.000 0.754 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.690 5.690 -0.000 -0.379 21 Cu 1 11.000 5.688 5.688 0.000 -0.375 22 Cu 1 11.000 5.688 5.688 0.000 -0.376 23 O 2 6.000 2.623 2.623 0.000 0.753 24 O 2 6.000 2.623 2.623 0.000 0.754 25 Cu 1 11.000 5.690 5.690 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.690 5.690 -0.000 -0.380 28 Cu 1 11.000 5.687 5.687 0.000 -0.374 29 O 2 6.000 2.623 2.623 0.000 0.755 30 O 2 6.000 2.623 2.623 -0.000 0.754 31 Cu 1 11.000 5.689 5.689 -0.000 -0.377 32 Cu 1 11.000 5.689 5.689 -0.000 -0.377 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.688 5.688 -0.000 -0.375 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 -0.000 0.755 37 Cu 1 11.000 5.688 5.688 0.000 -0.376 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.687 5.687 -0.000 -0.375 40 Cu 1 11.000 5.688 5.688 -0.000 -0.376 41 O 2 6.000 2.623 2.623 0.000 0.754 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.688 5.688 0.000 -0.377 46 Cu 1 11.000 5.689 5.689 -0.000 -0.379 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.688 5.688 -0.000 -0.377 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.378 53 O 2 6.000 2.622 2.622 0.000 0.755 54 O 2 6.000 2.623 2.623 0.000 0.753 55 Cu 1 11.000 5.688 5.688 -0.000 -0.377 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.688 5.688 -0.000 -0.377 58 Cu 1 11.000 5.690 5.690 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.754 60 O 2 6.000 2.624 2.624 -0.000 0.753 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.689 5.689 -0.000 -0.377 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.689 5.689 -0.000 -0.377 65 O 2 6.000 2.624 2.624 -0.000 0.753 66 O 2 6.000 2.623 2.623 -0.000 0.753 67 Cu 1 11.000 5.689 5.689 -0.000 -0.379 68 Cu 1 11.000 5.690 5.690 -0.000 -0.379 69 Cu 1 11.000 5.687 5.687 0.000 -0.374 70 Cu 1 11.000 5.690 5.690 -0.000 -0.379 71 O 2 6.000 2.623 2.623 -0.000 0.753 72 O 2 6.000 2.623 2.623 -0.000 0.754 73 Cu 1 11.000 5.690 5.690 0.000 -0.379 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.690 5.690 -0.000 -0.379 77 O 2 6.000 2.624 2.624 0.000 0.753 78 O 2 6.000 2.624 2.624 -0.000 0.753 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.624 2.624 0.000 0.753 84 O 2 6.000 2.624 2.624 -0.000 0.752 85 Cu 1 11.000 5.687 5.687 0.000 -0.375 86 Cu 1 11.000 5.687 5.687 0.000 -0.375 87 Cu 1 11.000 5.688 5.688 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.623 2.623 0.000 0.754 90 O 2 6.000 2.623 2.623 0.000 0.754 91 Cu 1 11.000 5.688 5.688 -0.000 -0.376 92 Cu 1 11.000 5.686 5.686 -0.000 -0.372 93 Cu 1 11.000 5.688 5.688 -0.000 -0.377 94 Cu 1 11.000 5.688 5.688 0.000 -0.375 95 O 2 6.000 2.623 2.623 0.000 0.753 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.688 5.688 0.000 -0.376 98 Cu 1 11.000 5.687 5.687 0.000 -0.374 99 Cu 1 11.000 5.690 5.690 -0.000 -0.379 100 Cu 1 11.000 5.689 5.689 -0.000 -0.378 101 O 2 6.000 2.623 2.623 -0.000 0.753 102 O 2 6.000 2.624 2.624 0.000 0.753 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.690 5.690 -0.000 -0.379 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.690 5.690 0.000 -0.379 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.688 5.688 0.000 -0.376 111 Cu 1 11.000 5.688 5.688 -0.000 -0.376 112 Cu 1 11.000 5.688 5.688 -0.000 -0.377 113 O 2 6.000 2.623 2.623 0.000 0.753 114 O 2 6.000 2.623 2.623 -0.000 0.754 115 Cu 1 11.000 5.688 5.688 -0.000 -0.376 116 Cu 1 11.000 5.689 5.689 -0.000 -0.377 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.689 5.689 -0.000 -0.377 119 O 2 6.000 2.623 2.623 -0.000 0.754 120 O 2 6.000 2.623 2.623 0.000 0.754 121 Cu 1 11.000 5.689 5.689 0.000 -0.379 122 Cu 1 11.000 5.688 5.688 0.000 -0.377 123 Cu 1 11.000 5.689 5.689 0.000 -0.378 124 Cu 1 11.000 5.685 5.685 0.000 -0.371 125 O 2 6.000 2.624 2.624 -0.000 0.752 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.689 5.689 0.000 -0.377 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.378 131 O 2 6.000 2.624 2.624 0.000 0.753 132 O 2 6.000 2.624 2.624 -0.000 0.753 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.377 137 O 2 6.000 2.624 2.624 0.000 0.752 138 O 2 6.000 2.624 2.624 0.000 0.752 139 Cu 1 11.000 5.688 5.688 0.000 -0.376 140 Cu 1 11.000 5.688 5.688 0.000 -0.376 141 Cu 1 11.000 5.687 5.687 0.000 -0.375 142 Cu 1 11.000 5.688 5.688 -0.000 -0.377 143 O 2 6.000 2.623 2.623 0.000 0.753 144 O 2 6.000 2.623 2.623 0.000 0.755 145 Cu 1 11.000 5.689 5.689 0.000 -0.377 146 Cu 1 11.000 5.688 5.688 -0.000 -0.377 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.372 149 O 2 6.000 2.624 2.624 0.000 0.753 150 O 2 6.000 2.623 2.623 0.000 0.755 151 Cu 1 11.000 5.688 5.688 0.000 -0.376 152 Cu 1 11.000 5.687 5.687 0.000 -0.373 153 Cu 1 11.000 5.689 5.689 0.000 -0.377 154 Cu 1 11.000 5.688 5.688 -0.000 -0.376 155 O 2 6.000 2.624 2.624 -0.000 0.752 156 O 2 6.000 2.623 2.623 -0.000 0.755 157 Cu 1 11.000 5.687 5.687 -0.000 -0.375 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.687 5.687 0.000 -0.374 160 Cu 1 11.000 5.689 5.689 -0.000 -0.378 161 O 2 6.000 2.623 2.623 -0.000 0.754 162 O 2 6.000 2.624 2.624 0.000 0.753 163 Cu 1 11.000 5.689 5.689 0.000 -0.378 164 Cu 1 11.000 5.688 5.688 -0.000 -0.376 165 Cu 1 11.000 5.686 5.686 0.000 -0.372 166 Cu 1 11.000 5.687 5.687 -0.000 -0.375 167 O 2 6.000 2.624 2.624 0.000 0.753 168 O 2 6.000 2.623 2.623 0.000 0.753 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.379 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.624 2.624 0.000 0.753 174 O 2 6.000 2.624 2.624 0.000 0.752 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.690 5.690 -0.000 -0.379 177 Cu 1 11.000 5.691 5.691 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.380 179 O 2 6.000 2.623 2.623 -0.000 0.753 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.377 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.623 2.623 -0.000 0.754 186 O 2 6.000 2.623 2.623 -0.000 0.753 187 Cu 1 11.000 5.689 5.689 -0.000 -0.379 188 Cu 1 11.000 5.688 5.688 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.373 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.624 2.624 -0.000 0.752 192 O 2 6.000 2.623 2.623 0.000 0.753 193 Cu 1 11.000 5.688 5.688 0.000 -0.377 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.377 200 Cu 1 11.000 5.690 5.690 -0.000 -0.380 201 Cu 1 11.000 5.688 5.688 -0.000 -0.376 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.623 2.623 0.000 0.755 204 O 2 6.000 2.624 2.624 0.000 0.753 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.688 5.688 -0.000 -0.377 209 O 2 6.000 2.623 2.623 0.000 0.754 210 O 2 6.000 2.623 2.623 0.000 0.754 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.685 5.685 0.000 -0.371 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.377 215 O 2 6.000 2.623 2.623 0.000 0.755 216 O 2 6.000 2.623 2.623 0.000 0.754 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.689 5.689 -0.000 -0.377 220 Cu 1 11.000 5.689 5.689 -0.000 -0.379 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.624 2.624 0.000 0.752 223 Cu 1 11.000 5.689 5.689 0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.377 226 Cu 1 11.000 5.688 5.688 0.000 -0.376 227 O 2 6.000 2.624 2.624 0.000 0.753 228 O 2 6.000 2.624 2.624 0.000 0.752 229 Cu 1 11.000 5.688 5.688 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.688 5.688 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.754 234 O 2 6.000 2.624 2.624 0.000 0.753 235 Cu 1 11.000 5.687 5.687 0.000 -0.375 236 Cu 1 11.000 5.688 5.688 0.000 -0.376 237 Cu 1 11.000 5.688 5.688 0.000 -0.376 238 Cu 1 11.000 5.688 5.688 0.000 -0.376 239 O 2 6.000 2.623 2.623 0.000 0.753 240 O 2 6.000 2.624 2.624 0.000 0.752 241 Cu 1 11.000 5.688 5.688 0.000 -0.376 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.688 5.688 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.754 246 O 2 6.000 2.623 2.623 0.000 0.754 247 Cu 1 11.000 5.688 5.688 -0.000 -0.377 248 Cu 1 11.000 5.688 5.688 -0.000 -0.376 249 Cu 1 11.000 5.689 5.689 -0.000 -0.377 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.624 2.624 0.000 0.753 252 O 2 6.000 2.623 2.623 0.000 0.754 253 Cu 1 11.000 5.688 5.688 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.377 255 Cu 1 11.000 5.686 5.686 0.000 -0.373 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.622 2.622 0.000 0.755 258 O 2 6.000 2.624 2.624 -0.000 0.752 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.375 263 O 2 6.000 2.623 2.623 -0.000 0.754 264 O 2 6.000 2.624 2.624 -0.000 0.753 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.371 269 O 2 6.000 2.623 2.623 0.000 0.754 270 O 2 6.000 2.623 2.623 0.000 0.754 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.688 5.688 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.754 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.687 5.687 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.688 5.688 0.000 -0.377 281 O 2 6.000 2.623 2.623 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.687 5.687 -0.000 -0.373 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.688 5.688 -0.000 -0.377 287 O 2 6.000 2.622 2.622 0.000 0.756 288 O 2 6.000 2.623 2.623 -0.000 0.754 289 Cu 1 11.000 5.687 5.687 0.000 -0.374 290 Cu 1 11.000 5.687 5.687 0.000 -0.373 291 Cu 1 11.000 5.688 5.688 -0.000 -0.377 292 Cu 1 11.000 5.688 5.688 -0.000 -0.377 293 O 2 6.000 2.623 2.623 0.000 0.753 294 O 2 6.000 2.623 2.623 -0.000 0.755 295 Cu 1 11.000 5.689 5.689 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.690 5.690 -0.000 -0.379 299 O 2 6.000 2.623 2.623 -0.000 0.753 300 O 2 6.000 2.624 2.624 -0.000 0.753 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.688 5.688 -0.000 -0.375 303 Cu 1 11.000 5.688 5.688 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.377 305 O 2 6.000 2.623 2.623 0.000 0.754 306 O 2 6.000 2.624 2.624 -0.000 0.753 307 Cu 1 11.000 5.689 5.689 -0.000 -0.377 308 Cu 1 11.000 5.690 5.690 -0.000 -0.379 309 Cu 1 11.000 5.689 5.689 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.623 2.623 0.000 0.753 312 O 2 6.000 2.623 2.623 -0.000 0.753 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.689 5.689 -0.000 -0.379 315 Cu 1 11.000 5.689 5.689 -0.000 -0.379 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.623 2.623 -0.000 0.753 318 O 2 6.000 2.623 2.623 -0.000 0.753 319 Cu 1 11.000 5.689 5.689 -0.000 -0.377 320 Cu 1 11.000 5.690 5.690 -0.000 -0.379 321 Cu 1 11.000 5.688 5.688 0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.377 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.688 5.688 -0.000 -0.376 326 Cu 1 11.000 5.688 5.688 0.000 -0.376 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.377 329 O 2 6.000 2.623 2.623 -0.000 0.754 330 O 2 6.000 2.623 2.623 -0.000 0.754 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 0.000 -0.377 333 Cu 1 11.000 5.689 5.689 -0.000 -0.379 334 Cu 1 11.000 5.688 5.688 -0.000 -0.377 335 O 2 6.000 2.624 2.624 -0.000 0.753 336 O 2 6.000 2.623 2.623 -0.000 0.754 337 Cu 1 11.000 5.687 5.687 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.688 5.688 -0.000 -0.377 341 O 2 6.000 2.623 2.623 0.000 0.754 342 O 2 6.000 2.623 2.623 0.000 0.753 343 Cu 1 11.000 5.687 5.687 0.000 -0.373 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.376 346 Cu 1 11.000 5.686 5.686 0.000 -0.373 347 O 2 6.000 2.623 2.623 0.000 0.753 348 O 2 6.000 2.623 2.623 0.000 0.754 349 Cu 1 11.000 5.688 5.688 0.000 -0.377 350 Cu 1 11.000 5.685 5.685 0.000 -0.370 351 Cu 1 11.000 5.688 5.688 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.624 2.624 -0.000 0.752 354 O 2 6.000 2.623 2.623 0.000 0.754 355 Cu 1 11.000 5.689 5.689 -0.000 -0.379 356 Cu 1 11.000 5.689 5.689 -0.000 -0.377 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.754 360 O 2 6.000 2.623 2.623 -0.000 0.753 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.377 363 Cu 1 11.000 5.688 5.688 -0.000 -0.376 364 Cu 1 11.000 5.687 5.687 0.000 -0.374 365 O 2 6.000 2.623 2.623 0.000 0.753 366 O 2 6.000 2.624 2.624 -0.000 0.752 367 Cu 1 11.000 5.688 5.688 -0.000 -0.376 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 -0.000 -0.373 370 Cu 1 11.000 5.686 5.686 0.000 -0.372 371 O 2 6.000 2.624 2.624 0.000 0.752 372 O 2 6.000 2.623 2.623 0.000 0.755 373 Cu 1 11.000 5.687 5.687 0.000 -0.373 374 Cu 1 11.000 5.685 5.685 0.000 -0.370 375 Cu 1 11.000 5.689 5.689 0.000 -0.377 376 Cu 1 11.000 5.688 5.688 0.000 -0.376 377 O 2 6.000 2.623 2.623 0.000 0.754 378 O 2 6.000 2.623 2.623 0.000 0.753 379 Cu 1 11.000 5.687 5.687 0.000 -0.374 380 Cu 1 11.000 5.683 5.683 0.000 -0.367 381 Cu 1 11.000 5.689 5.689 -0.000 -0.377 382 Cu 1 11.000 5.687 5.687 0.000 -0.373 383 O 2 6.000 2.623 2.623 0.000 0.753 384 O 2 6.000 2.623 2.623 0.000 0.754 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.725 188 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.725 291 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.605110728602085 -------- Informations at step = 5 ------------ Optimization Method = BFGS Total Energy = -14340.6051107286 Internal Pressure [bar] = 9.4145534753 Real energy change = 0.0233866085 Predicted change in energy = -0.0000288744 Scaling factor = 0.0000000000 Step size = 0.0012923417 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1888.877 Convergence check : Max. step size = 0.0012923417 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0003794685 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0006063579 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0001667293 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = -90.5854465247 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 6 -------------------------- CELL| Volume [angstrom^3]: 4818.315 CELL| Vector a [angstrom]: 16.887 0.000 0.000 |a| = 16.887 CELL| Vector b [angstrom]: -0.006 16.893 0.000 |b| = 16.893 CELL| Vector c [angstrom]: 0.005 0.002 16.890 |c| = 16.890 CELL| Angle (b,c), alpha [degree]: 89.995 CELL| Angle (a,c), beta [degree]: 89.982 CELL| Angle (a,b), gamma [degree]: 90.019 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409221 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413189 PW_GRID| Information for grid number 29 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3226E-02 Volume (a.u.^3) 32515.6046 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 30 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1882E-01 Volume (a.u.^3) 32515.6046 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 31 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8712E-01 Volume (a.u.^3) 32515.6046 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 32 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5081 Volume (a.u.^3) 32515.6046 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 29 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 30 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 31 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 32 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.0 0.00003142 -14340.5751841656 -1.43E+04 2 OT LS 0.54E+00 5.7 -14340.5788656631 3 OT CG 0.54E+00 13.3 0.00003662 -14340.5823352870 -7.15E-03 4 OT LS 0.38E+00 5.6 -14340.5882306332 5 OT CG 0.38E+00 13.1 0.00003261 -14340.5868585815 -4.52E-03 6 OT LS 0.15E+00 5.7 -14340.5834289131 7 OT CG 0.15E+00 13.1 0.00002242 -14340.5870681890 -2.10E-04 8 OT LS 0.73E-01 5.9 -14340.5870839093 9 OT CG 0.73E-01 13.2 0.00002133 -14340.5871084706 -4.03E-05 10 OT LS 0.42E-01 5.8 -14340.5872412294 11 OT CG 0.42E-01 13.1 0.00002095 -14340.5871895753 -8.11E-05 12 OT LS 0.27E-01 5.6 -14340.5872974647 13 OT CG 0.27E-01 13.1 0.00002078 -14340.5872579854 -6.84E-05 14 OT LS 0.17E-01 5.6 -14340.5873357038 15 OT CG 0.17E-01 13.1 0.00002068 -14340.5873090640 -5.11E-05 16 OT LS 0.12E-01 5.6 -14340.5873638123 17 OT CG 0.12E-01 13.1 0.00002062 -14340.5873459458 -3.69E-05 18 OT LS 0.80E-02 5.8 -14340.5873843962 19 OT CG 0.80E-02 13.3 0.00002058 -14340.5873722844 -2.63E-05 20 OT LS 0.55E-02 5.7 -14340.5873993298 21 OT CG 0.55E-02 13.3 0.00002055 -14340.5873910226 -1.87E-05 22 OT LS 0.38E-02 5.6 -14340.5874100908 23 OT CG 0.38E-02 13.1 0.00002053 -14340.5874043378 -1.33E-05 24 OT LS 0.27E-02 5.6 -14340.5874178109 25 OT CG 0.27E-02 13.1 0.00002052 -14340.5874137973 -9.46E-06 26 OT LS 0.19E-02 5.6 -14340.5874233336 27 OT CG 0.19E-02 13.1 0.00002051 -14340.5874205184 -6.72E-06 28 OT LS 0.13E-02 5.7 -14340.5874272773 29 OT CG 0.13E-02 13.2 0.00002050 -14340.5874252947 -4.78E-06 30 OT LS 0.95E-03 5.6 -14340.5874300898 31 OT CG 0.95E-03 13.1 0.00002050 -14340.5874286897 -3.39E-06 32 OT LS 0.67E-03 5.6 -14340.5874320940 33 OT CG 0.67E-03 13.0 0.00002050 -14340.5874311032 -2.41E-06 34 OT LS 0.48E-03 5.6 -14340.5874335214 35 OT CG 0.48E-03 13.1 0.00002050 -14340.5874328192 -1.72E-06 36 OT LS 0.34E-03 5.6 -14340.5874345376 37 OT CG 0.34E-03 13.1 0.00002049 -14340.5874340394 -1.22E-06 38 OT LS 0.24E-03 5.7 -14340.5874352608 39 OT CG 0.24E-03 13.4 0.00002049 -14340.5874349072 -8.68E-07 40 OT LS 0.17E-03 5.6 -14340.5874357755 41 OT CG 0.17E-03 13.2 0.00002049 -14340.5874355243 -6.17E-07 42 OT LS 0.12E-03 5.6 -14340.5874361417 43 OT CG 0.12E-03 13.1 0.00002049 -14340.5874359632 -4.39E-07 44 OT LS 0.87E-04 5.6 -14340.5874364022 45 OT CG 0.87E-04 13.1 0.00002049 -14340.5874362753 -3.12E-07 46 OT LS 0.62E-04 5.6 -14340.5874365875 47 OT CG 0.62E-04 13.2 0.00002049 -14340.5874364973 -2.22E-07 48 OT LS 0.44E-04 5.6 -14340.5874367193 49 OT CG 0.44E-04 13.1 0.00002049 -14340.5874366552 -1.58E-07 50 OT LS 0.31E-04 5.6 -14340.5874368131 51 OT CG 0.31E-04 13.0 0.00002049 -14340.5874367675 -1.12E-07 52 OT LS 0.22E-04 5.6 -14340.5874368798 53 OT CG 0.22E-04 13.0 0.00002049 -14340.5874368474 -7.99E-08 54 OT LS 0.16E-04 7.4 -14340.5874369273 55 OT CG 0.16E-04 13.1 0.00002049 -14340.5874369042 -5.68E-08 56 OT LS 0.11E-04 5.7 -14340.5874369610 57 OT CG 0.11E-04 13.2 0.00002049 -14340.5874369446 -4.04E-08 58 OT LS 0.80E-05 5.6 -14340.5874369850 59 OT CG 0.80E-05 13.4 0.00002049 -14340.5874369734 -2.87E-08 60 OT LS 0.57E-05 5.6 -14340.5874370021 61 OT CG 0.57E-05 13.1 0.00002049 -14340.5874369938 -2.04E-08 62 OT LS 0.40E-05 5.6 -14340.5874370142 63 OT CG 0.40E-05 13.1 0.00002049 -14340.5874370083 -1.45E-08 64 OT LS 0.29E-05 5.6 -14340.5874370229 65 OT CG 0.29E-05 13.0 0.00002049 -14340.5874370187 -1.03E-08 66 OT LS 0.20E-05 5.8 -14340.5874370290 67 OT CG 0.20E-05 13.1 0.00002049 -14340.5874370260 -7.35E-09 68 OT LS 0.15E-05 5.6 -14340.5874370334 69 OT CG 0.15E-05 13.2 0.00002049 -14340.5874370313 -5.23E-09 70 OT LS 0.10E-05 5.6 -14340.5874370365 71 OT CG 0.10E-05 13.0 0.00002049 -14340.5874370350 -3.72E-09 72 OT LS 0.73E-06 5.6 -14340.5874370387 73 OT CG 0.73E-06 13.1 0.00002049 -14340.5874370376 -2.64E-09 74 OT LS 0.52E-06 5.6 -14340.5874370403 75 OT CG 0.52E-06 13.1 0.00002049 -14340.5874370395 -1.89E-09 76 OT LS 0.37E-06 5.7 -14340.5874370414 77 OT CG 0.37E-06 13.0 0.00002049 -14340.5874370409 -1.34E-09 78 OT LS 0.26E-06 5.6 -14340.5874370422 79 OT CG 0.26E-06 13.2 0.00002049 -14340.5874370418 -9.53E-10 80 OT LS 0.19E-06 5.6 -14340.5874370428 81 OT CG 0.19E-06 13.1 0.00002049 -14340.5874370425 -6.77E-10 82 OT LS 0.13E-06 5.6 -14340.5874370432 83 OT CG 0.13E-06 13.1 0.00002049 -14340.5874370430 -4.78E-10 84 OT LS 0.95E-07 5.6 -14340.5874370434 85 OT CG 0.95E-07 13.0 0.00002049 -14340.5874370433 -3.44E-10 86 OT LS 0.68E-07 5.7 -14340.5874370437 87 OT CG 0.68E-07 13.1 0.00002049 -14340.5874370436 -2.46E-10 88 OT LS 0.48E-07 5.6 -14340.5874370438 89 OT CG 0.48E-07 13.1 0.00002049 -14340.5874370437 -1.71E-10 90 OT LS 0.34E-07 5.6 -14340.5874370439 91 OT CG 0.34E-07 13.1 0.00002049 -14340.5874370438 -1.22E-10 92 OT LS 0.24E-07 5.6 -14340.5874370440 93 OT CG 0.24E-07 13.0 0.00002049 -14340.5874370439 -8.91E-11 94 OT LS 0.17E-07 5.6 -14340.5874370440 95 OT CG 0.17E-07 13.1 0.00002049 -14340.5874370440 -6.18E-11 96 OT LS 0.13E-07 5.6 -14340.5874370441 97 OT CG 0.13E-07 13.2 0.00002049 -14340.5874370440 -4.91E-11 98 OT LS 0.89E-08 5.6 -14340.5874370441 99 OT CG 0.89E-08 13.1 0.00002049 -14340.5874370441 -2.91E-11 100 OT LS 0.64E-08 5.6 -14340.5874370441 101 OT CG 0.64E-08 13.0 0.00002049 -14340.5874370441 -2.36E-11 102 OT LS 0.44E-08 5.6 -14340.5874370441 103 OT CG 0.44E-08 13.0 0.00002049 -14340.5874370441 -1.46E-11 104 OT LS 0.32E-08 5.6 -14340.5874370441 105 OT CG 0.32E-08 13.1 0.00002049 -14340.5874370441 -1.27E-11 106 OT LS 0.23E-08 5.7 -14340.5874370441 107 OT CG 0.23E-08 13.2 0.00002049 -14340.5874370441 -9.09E-12 108 OT LS 0.18E-08 5.6 -14340.5874370441 109 OT CG 0.18E-08 13.2 0.00002049 -14340.5874370441 -5.46E-12 110 OT LS 0.15E-08 5.6 -14340.5874370442 111 OT CG 0.15E-08 13.0 0.00002049 -14340.5874370441 -5.46E-12 112 OT LS 0.11E-08 5.6 -14340.5874370442 113 OT CG 0.11E-08 13.0 0.00002049 -14340.5874370442 -7.28E-12 114 OT LS 0.53E-09 5.6 -14340.5874370442 115 OT CG 0.53E-09 13.2 0.00002049 -14340.5874370442 1.82E-12 116 OT LS 0.93E-09 5.6 -14340.5874370442 117 OT CG 0.93E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12 118 OT LS 0.72E-09 5.8 -14340.5874370442 119 OT CG 0.72E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 120 OT LS 0.43E-09 5.6 -14340.5874370442 121 OT CG 0.43E-09 13.1 0.00002049 -14340.5874370442 0.00E+00 122 OT LS 0.31E-09 5.6 -14340.5874370442 123 OT CG 0.31E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 124 OT LS 0.16E-09 5.6 -14340.5874370442 125 OT CG 0.16E-09 13.3 0.00002049 -14340.5874370442 1.82E-12 126 OT LS 0.65E-09 5.6 -14340.5874370442 127 OT CG 0.65E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12 128 OT LS 0.35E-09 5.7 -14340.5874370442 129 OT CG 0.35E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12 130 OT LS 0.20E-09 5.6 -14340.5874370442 131 OT CG 0.20E-09 13.0 0.00002049 -14340.5874370442 0.00E+00 132 OT LS 0.40E-09 5.6 -14340.5874370442 133 OT CG 0.40E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12 134 OT LS 0.27E-09 5.6 -14340.5874370442 135 OT CG 0.27E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 136 OT LS 0.55E-09 5.7 -14340.5874370442 137 OT CG 0.55E-09 14.6 0.00002049 -14340.5874370442 0.00E+00 138 OT LS 0.33E-09 5.6 -14340.5874370442 139 OT CG 0.33E-09 13.1 0.00002049 -14340.5874370442 1.82E-12 140 OT LS 0.13E-08 5.6 -14340.5874370442 141 OT CG 0.13E-08 13.1 0.00002049 -14340.5874370442 -5.46E-12 142 OT LS 0.98E-09 5.6 -14340.5874370442 143 OT CG 0.98E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12 144 OT LS 0.65E-09 5.8 -14340.5874370442 145 OT CG 0.65E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 146 OT LS 0.46E-09 5.6 -14340.5874370442 147 OT CG 0.46E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12 148 OT LS 0.24E-09 5.6 -14340.5874370442 149 OT CG 0.24E-09 13.1 0.00002049 -14340.5874370442 0.00E+00 150 OT LS 0.96E-09 5.6 -14340.5874370442 151 OT CG 0.96E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 152 OT LS 0.62E-09 5.6 -14340.5874370442 153 OT CG 0.62E-09 14.4 0.00002049 -14340.5874370442 -1.82E-12 154 OT LS 0.63E-09 5.6 -14340.5874370442 155 OT CG 0.63E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 156 OT LS 0.33E-09 7.1 -14340.5874370442 157 OT CG 0.33E-09 13.1 0.00002049 -14340.5874370442 0.00E+00 158 OT LS 0.37E-09 5.6 -14340.5874370442 159 OT CG 0.37E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12 160 OT LS 0.23E-09 5.6 -14340.5874370442 161 OT CG 0.23E-09 13.0 0.00002049 -14340.5874370442 1.82E-12 162 OT LS 0.18E-09 5.6 -14340.5874370442 163 OT CG 0.18E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12 164 OT LS 0.72E-09 5.7 -14340.5874370442 165 OT CG 0.72E-09 13.2 0.00002049 -14340.5874370442 -3.64E-12 166 OT LS 0.57E-09 5.6 -14340.5874370442 167 OT CG 0.57E-09 13.1 0.00002049 -14340.5874370442 -1.82E-12 168 OT LS 0.37E-09 5.6 -14340.5874370442 169 OT CG 0.37E-09 13.2 0.00002049 -14340.5874370442 0.00E+00 170 OT LS 0.15E-08 7.6 -14340.5874370442 171 OT CG 0.15E-08 13.0 0.00002049 -14340.5874370442 -3.64E-12 172 OT LS 0.10E-08 5.6 -14340.5874370442 173 OT CG 0.10E-08 13.3 0.00002049 -14340.5874370442 -7.28E-12 174 OT LS 0.69E-09 5.6 -14340.5874370442 175 OT CG 0.69E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12 176 OT LS 0.53E-09 5.7 -14340.5874370442 177 OT CG 0.53E-09 14.9 0.00002049 -14340.5874370442 0.00E+00 178 OT LS 0.47E-09 5.6 -14340.5874370442 179 OT CG 0.47E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12 180 OT LS 0.37E-09 5.6 -14340.5874370442 181 OT CG 0.37E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 182 OT LS 0.46E-09 5.6 -14340.5874370442 183 OT CG 0.46E-09 14.5 0.00002049 -14340.5874370442 -1.82E-12 184 OT LS 0.35E-09 5.6 -14340.5874370442 185 OT CG 0.35E-09 13.1 0.00002049 -14340.5874370442 -1.82E-12 186 OT LS 0.20E-09 5.7 -14340.5874370442 187 OT CG 0.20E-09 13.0 0.00002049 -14340.5874370442 1.82E-12 188 OT LS 0.81E-09 5.6 -14340.5874370442 189 OT CG 0.81E-09 13.0 0.00002049 -14340.5874370442 -5.46E-12 190 OT LS 0.44E-09 5.6 -14340.5874370442 191 OT CG 0.44E-09 13.0 0.00002049 -14340.5874370442 -1.82E-12 192 OT LS 0.21E-09 5.6 -14340.5874370442 193 OT CG 0.21E-09 13.1 0.00002049 -14340.5874370442 1.82E-12 194 OT LS 0.86E-09 5.6 -14340.5874370442 195 OT CG 0.86E-09 13.2 0.00002049 -14340.5874370442 -1.82E-12 196 OT LS 0.82E-09 5.6 -14340.5874370442 197 OT CG 0.82E-09 13.1 0.00002049 -14340.5874370442 -3.64E-12 198 OT LS 0.75E-09 5.6 -14340.5874370442 199 OT CG 0.75E-09 13.0 0.00002049 -14340.5874370442 -3.64E-12 200 OT LS 0.47E-09 5.6 -14340.5874370442 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995121633 0.0004878367 Core density on regular grids: 3583.9999685963 -0.0000314037 Total charge density on r-space grids: 0.0004564330 Total charge density g-space grids: 0.0004564330 Overlap energy of the core charge distribution: 0.00003160121787 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.15727190198322 Hartree energy: 2736.99713212929009 Exchange-correlation energy: -2446.15402431276198 Dispersion energy: -3.53406459432440 DFT+U energy: 20.41066571513472 Total energy: -14340.58743704424160 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000144684 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.378072 5.378072 0.243857 -0.000000 2 Cu 1 5.384893 5.384893 0.230214 -0.000000 3 Cu 1 5.383062 5.383062 0.233877 -0.000000 4 Cu 1 5.385028 5.385028 0.229945 -0.000000 5 O 2 3.230505 3.230505 -0.461011 0.000000 6 O 2 3.233323 3.233323 -0.466646 0.000000 7 Cu 1 5.383210 5.383210 0.233580 -0.000000 8 Cu 1 5.385525 5.385525 0.228949 -0.000000 9 Cu 1 5.383947 5.383947 0.232107 -0.000000 10 Cu 1 5.378671 5.378671 0.242658 -0.000000 11 O 2 3.232794 3.232794 -0.465588 0.000000 12 O 2 3.233856 3.233856 -0.467712 0.000000 13 Cu 1 5.383043 5.383044 0.233913 -0.000000 14 Cu 1 5.388881 5.388881 0.222238 -0.000000 15 Cu 1 5.383561 5.383561 0.232879 -0.000000 16 Cu 1 5.382493 5.382493 0.235015 -0.000000 17 O 2 3.233478 3.233478 -0.466955 0.000000 18 O 2 3.233010 3.233010 -0.466019 0.000000 19 Cu 1 5.380516 5.380516 0.238968 -0.000000 20 Cu 1 5.389576 5.389576 0.220849 -0.000000 21 Cu 1 5.380246 5.380246 0.239509 -0.000000 22 Cu 1 5.383155 5.383155 0.233689 -0.000000 23 O 2 3.231999 3.231999 -0.463999 0.000000 24 O 2 3.232604 3.232604 -0.465208 0.000000 25 Cu 1 5.385258 5.385258 0.229484 -0.000000 26 Cu 1 5.387285 5.387285 0.225429 -0.000000 27 Cu 1 5.382756 5.382757 0.234487 -0.000000 28 Cu 1 5.381883 5.381883 0.236233 0.000000 29 O 2 3.231973 3.231973 -0.463945 0.000000 30 O 2 3.231483 3.231483 -0.462966 0.000000 31 Cu 1 5.387865 5.387865 0.224271 -0.000000 32 Cu 1 5.383806 5.383806 0.232387 -0.000000 33 Cu 1 5.381708 5.381708 0.236584 -0.000000 34 Cu 1 5.382593 5.382593 0.234814 -0.000000 35 O 2 3.231846 3.231846 -0.463691 0.000000 36 O 2 3.231914 3.231914 -0.463828 0.000000 37 Cu 1 5.387982 5.387982 0.224037 -0.000000 38 Cu 1 5.386314 5.386314 0.227371 -0.000000 39 Cu 1 5.377207 5.377207 0.245586 -0.000000 40 Cu 1 5.384641 5.384641 0.230719 -0.000000 41 O 2 3.231596 3.231596 -0.463193 0.000000 42 O 2 3.232066 3.232066 -0.464131 0.000000 43 Cu 1 5.387146 5.387146 0.225707 -0.000000 44 Cu 1 5.388040 5.388040 0.223919 -0.000000 45 Cu 1 5.380263 5.380263 0.239474 -0.000000 46 Cu 1 5.383796 5.383796 0.232407 -0.000000 47 O 2 3.231325 3.231325 -0.462651 0.000000 48 O 2 3.231879 3.231879 -0.463758 0.000000 49 Cu 1 5.389501 5.389501 0.220998 -0.000000 50 Cu 1 5.383989 5.383989 0.232021 -0.000000 51 Cu 1 5.380061 5.380061 0.239879 -0.000000 52 Cu 1 5.383953 5.383953 0.232093 -0.000000 53 O 2 3.230457 3.230457 -0.460914 0.000000 54 O 2 3.234009 3.234009 -0.468017 0.000000 55 Cu 1 5.385855 5.385855 0.228290 -0.000000 56 Cu 1 5.382107 5.382107 0.235786 -0.000000 57 Cu 1 5.380341 5.380341 0.239317 -0.000000 58 Cu 1 5.386313 5.386313 0.227373 -0.000000 59 O 2 3.231931 3.231931 -0.463861 0.000000 60 O 2 3.234382 3.234382 -0.468765 0.000000 61 Cu 1 5.385346 5.385346 0.229308 -0.000000 62 Cu 1 5.384662 5.384662 0.230675 -0.000000 63 Cu 1 5.380664 5.380664 0.238673 -0.000000 64 Cu 1 5.384061 5.384061 0.231877 -0.000000 65 O 2 3.234027 3.234027 -0.468054 0.000000 66 O 2 3.234105 3.234105 -0.468209 0.000000 67 Cu 1 5.389343 5.389343 0.221314 -0.000000 68 Cu 1 5.388959 5.388959 0.222082 -0.000000 69 Cu 1 5.375422 5.375422 0.249157 -0.000000 70 Cu 1 5.384623 5.384623 0.230754 -0.000000 71 O 2 3.230827 3.230827 -0.461655 0.000000 72 O 2 3.230630 3.230630 -0.461260 0.000000 73 Cu 1 5.383233 5.383234 0.233533 -0.000000 74 Cu 1 5.384641 5.384641 0.230719 -0.000000 75 Cu 1 5.383587 5.383587 0.232825 -0.000000 76 Cu 1 5.383653 5.383653 0.232694 -0.000000 77 O 2 3.231599 3.231599 -0.463198 0.000000 78 O 2 3.233432 3.233432 -0.466863 0.000000 79 Cu 1 5.380533 5.380533 0.238934 -0.000000 80 Cu 1 5.384859 5.384859 0.230283 -0.000000 81 Cu 1 5.384207 5.384207 0.231586 -0.000000 82 Cu 1 5.383393 5.383393 0.233215 -0.000000 83 O 2 3.233368 3.233367 -0.466735 0.000000 84 O 2 3.235426 3.235426 -0.470852 0.000000 85 Cu 1 5.381273 5.381273 0.237454 -0.000000 86 Cu 1 5.387303 5.387303 0.225393 0.000000 87 Cu 1 5.381837 5.381838 0.236325 -0.000000 88 Cu 1 5.381684 5.381684 0.236632 -0.000000 89 O 2 3.234031 3.234030 -0.468061 0.000000 90 O 2 3.233422 3.233422 -0.466844 0.000000 91 Cu 1 5.380594 5.380594 0.238812 -0.000000 92 Cu 1 5.385897 5.385897 0.228205 0.000000 93 Cu 1 5.382358 5.382358 0.235283 -0.000000 94 Cu 1 5.382871 5.382871 0.234258 -0.000000 95 O 2 3.233306 3.233306 -0.466613 0.000000 96 O 2 3.231530 3.231530 -0.463060 0.000000 97 Cu 1 5.380090 5.380090 0.239819 -0.000000 98 Cu 1 5.385878 5.385878 0.228244 0.000000 99 Cu 1 5.385469 5.385469 0.229063 -0.000000 100 Cu 1 5.383593 5.383593 0.232814 -0.000000 101 O 2 3.232960 3.232960 -0.465921 0.000000 102 O 2 3.232397 3.232397 -0.464794 0.000000 103 Cu 1 5.385909 5.385909 0.228182 -0.000000 104 Cu 1 5.385513 5.385513 0.228975 -0.000000 105 Cu 1 5.381881 5.381881 0.236237 -0.000000 106 Cu 1 5.384099 5.384099 0.231801 -0.000000 107 O 2 3.233385 3.233385 -0.466771 -0.000000 108 O 2 3.232562 3.232562 -0.465123 0.000000 109 Cu 1 5.383968 5.383968 0.232065 -0.000000 110 Cu 1 5.383145 5.383145 0.233710 0.000000 111 Cu 1 5.382957 5.382957 0.234086 -0.000000 112 Cu 1 5.382590 5.382590 0.234820 -0.000000 113 O 2 3.233925 3.233925 -0.467851 0.000000 114 O 2 3.232778 3.232778 -0.465556 0.000000 115 Cu 1 5.382380 5.382380 0.235240 -0.000000 116 Cu 1 5.385831 5.385831 0.228337 0.000000 117 Cu 1 5.381739 5.381739 0.236523 -0.000000 118 Cu 1 5.383426 5.383427 0.233147 -0.000000 119 O 2 3.233543 3.233543 -0.467085 0.000000 120 O 2 3.233131 3.233131 -0.466261 0.000000 121 Cu 1 5.384067 5.384067 0.231867 -0.000000 122 Cu 1 5.382603 5.382603 0.234794 -0.000000 123 Cu 1 5.382596 5.382596 0.234809 -0.000000 124 Cu 1 5.383504 5.383504 0.232993 0.000000 125 O 2 3.233574 3.233574 -0.467148 -0.000000 126 O 2 3.231382 3.231382 -0.462764 0.000000 127 Cu 1 5.383585 5.383585 0.232830 0.000000 128 Cu 1 5.382832 5.382832 0.234336 -0.000000 129 Cu 1 5.384064 5.384064 0.231872 -0.000000 130 Cu 1 5.384427 5.384427 0.231146 0.000000 131 O 2 3.232621 3.232621 -0.465241 0.000000 132 O 2 3.233753 3.233753 -0.467506 0.000000 133 Cu 1 5.383726 5.383726 0.232548 0.000000 134 Cu 1 5.382770 5.382770 0.234461 -0.000000 135 Cu 1 5.385259 5.385260 0.229481 -0.000000 136 Cu 1 5.381995 5.381995 0.236011 -0.000000 137 O 2 3.234821 3.234821 -0.469642 0.000000 138 O 2 3.234006 3.234006 -0.468011 0.000000 139 Cu 1 5.383483 5.383483 0.233034 0.000000 140 Cu 1 5.384445 5.384445 0.231110 0.000000 141 Cu 1 5.381678 5.381678 0.236643 -0.000000 142 Cu 1 5.384841 5.384841 0.230319 0.000000 143 O 2 3.234275 3.234275 -0.468550 0.000000 144 O 2 3.231609 3.231609 -0.463217 0.000000 145 Cu 1 5.384426 5.384426 0.231147 -0.000000 146 Cu 1 5.383291 5.383291 0.233418 0.000000 147 Cu 1 5.382808 5.382808 0.234384 -0.000000 148 Cu 1 5.385469 5.385469 0.229061 0.000000 149 O 2 3.232611 3.232611 -0.465222 0.000000 150 O 2 3.232074 3.232074 -0.464149 0.000000 151 Cu 1 5.382932 5.382932 0.234137 0.000000 152 Cu 1 5.378863 5.378863 0.242274 -0.000000 153 Cu 1 5.386248 5.386248 0.227505 0.000000 154 Cu 1 5.387718 5.387718 0.224565 -0.000000 155 O 2 3.234719 3.234719 -0.469439 0.000000 156 O 2 3.231993 3.231993 -0.463985 0.000000 157 Cu 1 5.384250 5.384250 0.231500 0.000000 158 Cu 1 5.383411 5.383411 0.233177 0.000000 159 Cu 1 5.381226 5.381226 0.237549 -0.000000 160 Cu 1 5.383712 5.383712 0.232576 -0.000000 161 O 2 3.234295 3.234295 -0.468590 -0.000000 162 O 2 3.234170 3.234170 -0.468339 0.000000 163 Cu 1 5.385743 5.385743 0.228515 0.000000 164 Cu 1 5.384370 5.384370 0.231259 0.000000 165 Cu 1 5.379442 5.379442 0.241117 -0.000000 166 Cu 1 5.383895 5.383895 0.232210 0.000000 167 O 2 3.233751 3.233751 -0.467502 0.000000 168 O 2 3.231977 3.231977 -0.463954 0.000000 169 Cu 1 5.383581 5.383581 0.232839 -0.000000 170 Cu 1 5.386639 5.386639 0.226722 0.000000 171 Cu 1 5.379282 5.379282 0.241436 -0.000000 172 Cu 1 5.383777 5.383777 0.232446 -0.000000 173 O 2 3.233312 3.233312 -0.466623 0.000000 174 O 2 3.232831 3.232831 -0.465662 0.000000 175 Cu 1 5.381212 5.381212 0.237575 -0.000000 176 Cu 1 5.385828 5.385828 0.228344 -0.000000 177 Cu 1 5.387296 5.387296 0.225409 -0.000000 178 Cu 1 5.387763 5.387763 0.224474 -0.000000 179 O 2 3.234200 3.234200 -0.468400 0.000000 180 O 2 3.231320 3.231320 -0.462640 0.000000 181 Cu 1 5.385523 5.385523 0.228955 0.000000 182 Cu 1 5.385255 5.385255 0.229489 0.000000 183 Cu 1 5.385388 5.385388 0.229223 -0.000000 184 Cu 1 5.383863 5.383863 0.232274 -0.000000 185 O 2 3.233455 3.233455 -0.466910 0.000000 186 O 2 3.233663 3.233663 -0.467326 0.000000 187 Cu 1 5.383853 5.383853 0.232294 -0.000000 188 Cu 1 5.386459 5.386459 0.227082 0.000000 189 Cu 1 5.378566 5.378567 0.242867 -0.000000 190 Cu 1 5.384507 5.384507 0.230987 -0.000000 191 O 2 3.234729 3.234729 -0.469458 0.000000 192 O 2 3.232388 3.232388 -0.464775 0.000000 193 Cu 1 5.386416 5.386416 0.227168 -0.000000 194 Cu 1 5.385461 5.385461 0.229078 -0.000000 195 Cu 1 5.385293 5.385293 0.229414 -0.000000 196 Cu 1 5.383788 5.383788 0.232423 -0.000000 197 O 2 3.229897 3.229896 -0.459793 0.000000 198 O 2 3.231560 3.231560 -0.463120 0.000000 199 Cu 1 5.381544 5.381544 0.236912 -0.000000 200 Cu 1 5.389706 5.389706 0.220588 -0.000000 201 Cu 1 5.382203 5.382203 0.235594 -0.000000 202 Cu 1 5.382992 5.382992 0.234015 -0.000000 203 O 2 3.229824 3.229824 -0.459649 0.000000 204 O 2 3.232436 3.232436 -0.464873 0.000000 205 Cu 1 5.386625 5.386625 0.226749 -0.000000 206 Cu 1 5.386737 5.386737 0.226526 -0.000000 207 Cu 1 5.385688 5.385688 0.228624 -0.000000 208 Cu 1 5.383997 5.383997 0.232006 -0.000000 209 O 2 3.230094 3.230094 -0.460188 0.000000 210 O 2 3.231401 3.231401 -0.462802 0.000000 211 Cu 1 5.384015 5.384015 0.231971 -0.000000 212 Cu 1 5.384989 5.384989 0.230022 0.000000 213 Cu 1 5.382080 5.382080 0.235841 -0.000000 214 Cu 1 5.383304 5.383304 0.233392 -0.000000 215 O 2 3.231185 3.231184 -0.462369 0.000000 216 O 2 3.231145 3.231145 -0.462291 0.000000 217 Cu 1 5.382810 5.382810 0.234380 -0.000000 218 Cu 1 5.384960 5.384960 0.230080 -0.000000 219 Cu 1 5.383111 5.383111 0.233778 -0.000000 220 Cu 1 5.384043 5.384043 0.231914 -0.000000 221 O 2 3.230788 3.230788 -0.461576 0.000000 222 O 2 3.234378 3.234378 -0.468756 0.000000 223 Cu 1 5.384062 5.384062 0.231875 0.000000 224 Cu 1 5.383264 5.383264 0.233472 -0.000000 225 Cu 1 5.383298 5.383298 0.233403 -0.000000 226 Cu 1 5.381186 5.381186 0.237628 -0.000000 227 O 2 3.233081 3.233081 -0.466163 0.000000 228 O 2 3.234225 3.234225 -0.468449 0.000000 229 Cu 1 5.381006 5.381006 0.237988 -0.000000 230 Cu 1 5.386076 5.386076 0.227848 0.000000 231 Cu 1 5.379318 5.379318 0.241365 -0.000000 232 Cu 1 5.384906 5.384906 0.230187 0.000000 233 O 2 3.231909 3.231909 -0.463817 0.000000 234 O 2 3.233925 3.233925 -0.467850 0.000000 235 Cu 1 5.378140 5.378140 0.243719 0.000000 236 Cu 1 5.383111 5.383111 0.233777 0.000000 237 Cu 1 5.382607 5.382607 0.234786 -0.000000 238 Cu 1 5.384573 5.384573 0.230854 0.000000 239 O 2 3.231674 3.231674 -0.463349 0.000000 240 O 2 3.233177 3.233177 -0.466354 0.000000 241 Cu 1 5.381948 5.381948 0.236103 0.000000 242 Cu 1 5.382597 5.382597 0.234807 -0.000000 243 Cu 1 5.383912 5.383912 0.232177 -0.000000 244 Cu 1 5.385386 5.385386 0.229228 -0.000000 245 O 2 3.230405 3.230405 -0.460810 0.000000 246 O 2 3.233874 3.233874 -0.467747 0.000000 247 Cu 1 5.382397 5.382397 0.235206 0.000000 248 Cu 1 5.382801 5.382801 0.234399 -0.000000 249 Cu 1 5.382123 5.382123 0.235754 -0.000000 250 Cu 1 5.385174 5.385174 0.229652 -0.000000 251 O 2 3.233117 3.233117 -0.466233 0.000000 252 O 2 3.232521 3.232520 -0.465041 0.000000 253 Cu 1 5.385556 5.385556 0.228887 0.000000 254 Cu 1 5.383427 5.383427 0.233146 -0.000000 255 Cu 1 5.377497 5.377497 0.245005 -0.000000 256 Cu 1 5.383858 5.383858 0.232283 0.000000 257 O 2 3.232344 3.232344 -0.464687 0.000000 258 O 2 3.233825 3.233825 -0.467650 0.000000 259 Cu 1 5.384624 5.384624 0.230752 -0.000000 260 Cu 1 5.384976 5.384976 0.230047 0.000000 261 Cu 1 5.380295 5.380295 0.239410 -0.000000 262 Cu 1 5.382396 5.382396 0.235207 -0.000000 263 O 2 3.232867 3.232867 -0.465734 0.000000 264 O 2 3.233764 3.233764 -0.467528 0.000000 265 Cu 1 5.383908 5.383908 0.232185 -0.000000 266 Cu 1 5.391171 5.391171 0.217658 0.000000 267 Cu 1 5.385147 5.385147 0.229706 -0.000000 268 Cu 1 5.377238 5.377238 0.245524 -0.000000 269 O 2 3.231004 3.231004 -0.462007 0.000000 270 O 2 3.230692 3.230692 -0.461384 0.000000 271 Cu 1 5.385695 5.385695 0.228611 -0.000000 272 Cu 1 5.392826 5.392826 0.214349 -0.000000 273 Cu 1 5.386102 5.386102 0.227795 -0.000000 274 Cu 1 5.384045 5.384045 0.231909 -0.000000 275 O 2 3.230575 3.230575 -0.461150 0.000000 276 O 2 3.229706 3.229706 -0.459412 0.000000 277 Cu 1 5.387412 5.387412 0.225175 -0.000000 278 Cu 1 5.384336 5.384336 0.231328 0.000000 279 Cu 1 5.385224 5.385224 0.229553 -0.000000 280 Cu 1 5.380780 5.380780 0.238440 -0.000000 281 O 2 3.230798 3.230798 -0.461596 0.000000 282 O 2 3.230593 3.230593 -0.461187 0.000000 283 Cu 1 5.384305 5.384305 0.231390 -0.000000 284 Cu 1 5.389780 5.389780 0.220440 0.000000 285 Cu 1 5.385045 5.385045 0.229910 -0.000000 286 Cu 1 5.379954 5.379954 0.240091 -0.000000 287 O 2 3.232109 3.232108 -0.464217 0.000000 288 O 2 3.231362 3.231362 -0.462724 0.000000 289 Cu 1 5.380850 5.380850 0.238301 -0.000000 290 Cu 1 5.381918 5.381918 0.236163 -0.000000 291 Cu 1 5.388148 5.388148 0.223703 -0.000000 292 Cu 1 5.383419 5.383419 0.233161 -0.000000 293 O 2 3.230987 3.230987 -0.461973 0.000000 294 O 2 3.232555 3.232555 -0.465111 0.000000 295 Cu 1 5.383305 5.383305 0.233389 -0.000000 296 Cu 1 5.384613 5.384613 0.230775 0.000000 297 Cu 1 5.385455 5.385455 0.229091 -0.000000 298 Cu 1 5.384298 5.384298 0.231404 -0.000000 299 O 2 3.232896 3.232896 -0.465793 0.000000 300 O 2 3.234173 3.234173 -0.468345 -0.000000 301 Cu 1 5.383708 5.383708 0.232584 -0.000000 302 Cu 1 5.384830 5.384830 0.230340 -0.000000 303 Cu 1 5.382447 5.382447 0.235105 -0.000000 304 Cu 1 5.382016 5.382016 0.235968 -0.000000 305 O 2 3.231642 3.231642 -0.463283 0.000000 306 O 2 3.233768 3.233768 -0.467535 0.000000 307 Cu 1 5.381660 5.381660 0.236679 -0.000000 308 Cu 1 5.386295 5.386295 0.227411 -0.000000 309 Cu 1 5.387122 5.387122 0.225757 -0.000000 310 Cu 1 5.383535 5.383535 0.232930 -0.000000 311 O 2 3.232333 3.232333 -0.464666 0.000000 312 O 2 3.234003 3.234003 -0.468006 -0.000000 313 Cu 1 5.385763 5.385763 0.228473 -0.000000 314 Cu 1 5.383685 5.383685 0.232630 -0.000000 315 Cu 1 5.383581 5.383581 0.232839 -0.000000 316 Cu 1 5.387344 5.387344 0.225312 -0.000000 317 O 2 3.233602 3.233602 -0.467205 0.000000 318 O 2 3.232240 3.232240 -0.464481 0.000000 319 Cu 1 5.385403 5.385403 0.229194 -0.000000 320 Cu 1 5.384143 5.384143 0.231714 -0.000000 321 Cu 1 5.379351 5.379351 0.241299 -0.000000 322 Cu 1 5.381888 5.381888 0.236224 -0.000000 323 O 2 3.232877 3.232877 -0.465754 0.000000 324 O 2 3.232621 3.232621 -0.465243 0.000000 325 Cu 1 5.384654 5.384654 0.230692 -0.000000 326 Cu 1 5.385107 5.385107 0.229785 0.000000 327 Cu 1 5.379778 5.379778 0.240443 -0.000000 328 Cu 1 5.383769 5.383769 0.232462 -0.000000 329 O 2 3.233773 3.233773 -0.467546 -0.000000 330 O 2 3.231818 3.231818 -0.463637 0.000000 331 Cu 1 5.385298 5.385298 0.229403 -0.000000 332 Cu 1 5.386212 5.386212 0.227576 -0.000000 333 Cu 1 5.384621 5.384621 0.230758 -0.000000 334 Cu 1 5.382409 5.382409 0.235183 -0.000000 335 O 2 3.232655 3.232655 -0.465310 0.000000 336 O 2 3.231987 3.231987 -0.463975 0.000000 337 Cu 1 5.385322 5.385322 0.229357 0.000000 338 Cu 1 5.382273 5.382273 0.235454 0.000000 339 Cu 1 5.379682 5.379682 0.240636 -0.000000 340 Cu 1 5.382845 5.382845 0.234309 -0.000000 341 O 2 3.232859 3.232859 -0.465719 0.000000 342 O 2 3.232533 3.232533 -0.465067 0.000000 343 Cu 1 5.383810 5.383810 0.232379 0.000000 344 Cu 1 5.384071 5.384071 0.231858 -0.000000 345 Cu 1 5.382375 5.382375 0.235250 0.000000 346 Cu 1 5.381790 5.381790 0.236420 -0.000000 347 O 2 3.233479 3.233479 -0.466957 0.000000 348 O 2 3.232672 3.232672 -0.465345 0.000000 349 Cu 1 5.382945 5.382945 0.234111 -0.000000 350 Cu 1 5.381189 5.381189 0.237623 0.000000 351 Cu 1 5.381037 5.381037 0.237927 -0.000000 352 Cu 1 5.383092 5.383092 0.233816 -0.000000 353 O 2 3.234857 3.234857 -0.469714 0.000000 354 O 2 3.232444 3.232444 -0.464888 0.000000 355 Cu 1 5.385824 5.385824 0.228351 -0.000000 356 Cu 1 5.384298 5.384298 0.231404 -0.000000 357 Cu 1 5.378462 5.378462 0.243077 -0.000000 358 Cu 1 5.384994 5.384994 0.230011 -0.000000 359 O 2 3.233164 3.233164 -0.466328 0.000000 360 O 2 3.233825 3.233825 -0.467650 0.000000 361 Cu 1 5.381728 5.381728 0.236545 -0.000000 362 Cu 1 5.386586 5.386586 0.226828 0.000000 363 Cu 1 5.385036 5.385036 0.229928 -0.000000 364 Cu 1 5.380616 5.380616 0.238768 -0.000000 365 O 2 3.232989 3.232989 -0.465979 0.000000 366 O 2 3.231813 3.231813 -0.463627 0.000000 367 Cu 1 5.380781 5.380781 0.238438 -0.000000 368 Cu 1 5.384990 5.384990 0.230020 0.000000 369 Cu 1 5.384552 5.384552 0.230897 0.000000 370 Cu 1 5.378364 5.378364 0.243272 -0.000000 371 O 2 3.233882 3.233882 -0.467765 0.000000 372 O 2 3.232787 3.232787 -0.465573 0.000000 373 Cu 1 5.379538 5.379538 0.240925 -0.000000 374 Cu 1 5.384809 5.384809 0.230382 0.000000 375 Cu 1 5.384136 5.384136 0.231728 -0.000000 376 Cu 1 5.380892 5.380892 0.238216 -0.000000 377 O 2 3.232626 3.232625 -0.465251 0.000000 378 O 2 3.232561 3.232561 -0.465122 0.000000 379 Cu 1 5.382173 5.382173 0.235655 -0.000000 380 Cu 1 5.383628 5.383628 0.232744 0.000000 381 Cu 1 5.383108 5.383108 0.233783 -0.000000 382 Cu 1 5.379219 5.379219 0.241562 -0.000000 383 O 2 3.233457 3.233457 -0.466913 0.000000 384 O 2 3.231001 3.231001 -0.462002 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 0.000 -0.375 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.688 5.688 -0.000 -0.377 4 Cu 1 11.000 5.688 5.688 -0.000 -0.377 5 O 2 6.000 2.622 2.622 0.000 0.755 6 O 2 6.000 2.623 2.623 0.000 0.754 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.689 5.689 -0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.687 5.687 0.000 -0.375 11 O 2 6.000 2.623 2.623 0.000 0.754 12 O 2 6.000 2.623 2.623 0.000 0.753 13 Cu 1 11.000 5.689 5.689 0.000 -0.378 14 Cu 1 11.000 5.689 5.689 -0.000 -0.377 15 Cu 1 11.000 5.689 5.689 -0.000 -0.379 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.623 2.623 0.000 0.754 18 O 2 6.000 2.623 2.623 0.000 0.754 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.690 5.690 -0.000 -0.380 21 Cu 1 11.000 5.688 5.688 0.000 -0.375 22 Cu 1 11.000 5.689 5.689 0.000 -0.377 23 O 2 6.000 2.623 2.623 0.000 0.754 24 O 2 6.000 2.623 2.623 0.000 0.754 25 Cu 1 11.000 5.689 5.689 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.377 28 Cu 1 11.000 5.687 5.687 0.000 -0.374 29 O 2 6.000 2.623 2.623 0.000 0.754 30 O 2 6.000 2.623 2.623 -0.000 0.755 31 Cu 1 11.000 5.688 5.688 -0.000 -0.376 32 Cu 1 11.000 5.689 5.689 -0.000 -0.378 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.687 5.687 -0.000 -0.375 35 O 2 6.000 2.623 2.623 -0.000 0.755 36 O 2 6.000 2.622 2.622 -0.000 0.755 37 Cu 1 11.000 5.689 5.689 0.000 -0.377 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.687 5.687 0.000 -0.375 40 Cu 1 11.000 5.688 5.688 -0.000 -0.377 41 O 2 6.000 2.623 2.623 0.000 0.755 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.689 5.689 0.000 -0.377 46 Cu 1 11.000 5.689 5.689 -0.000 -0.378 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.690 5.690 -0.000 -0.379 50 Cu 1 11.000 5.688 5.688 -0.000 -0.376 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.377 53 O 2 6.000 2.622 2.622 0.000 0.755 54 O 2 6.000 2.623 2.623 0.000 0.754 55 Cu 1 11.000 5.689 5.689 -0.000 -0.378 56 Cu 1 11.000 5.688 5.688 -0.000 -0.376 57 Cu 1 11.000 5.689 5.689 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.754 60 O 2 6.000 2.623 2.623 -0.000 0.754 61 Cu 1 11.000 5.689 5.689 -0.000 -0.379 62 Cu 1 11.000 5.689 5.689 -0.000 -0.377 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.689 5.689 -0.000 -0.378 65 O 2 6.000 2.623 2.623 -0.000 0.753 66 O 2 6.000 2.623 2.623 -0.000 0.754 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.689 5.689 -0.000 -0.378 69 Cu 1 11.000 5.687 5.687 0.000 -0.373 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.623 2.623 -0.000 0.754 72 O 2 6.000 2.622 2.622 0.000 0.755 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.623 2.623 0.000 0.754 78 O 2 6.000 2.623 2.623 -0.000 0.754 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.379 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.623 2.623 0.000 0.754 84 O 2 6.000 2.623 2.623 -0.000 0.753 85 Cu 1 11.000 5.688 5.688 0.000 -0.376 86 Cu 1 11.000 5.688 5.688 0.000 -0.376 87 Cu 1 11.000 5.689 5.689 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.623 2.623 0.000 0.754 90 O 2 6.000 2.623 2.623 0.000 0.754 91 Cu 1 11.000 5.688 5.688 -0.000 -0.377 92 Cu 1 11.000 5.686 5.686 -0.000 -0.372 93 Cu 1 11.000 5.688 5.688 -0.000 -0.375 94 Cu 1 11.000 5.688 5.688 0.000 -0.376 95 O 2 6.000 2.623 2.623 0.000 0.754 96 O 2 6.000 2.623 2.623 0.000 0.755 97 Cu 1 11.000 5.688 5.688 0.000 -0.375 98 Cu 1 11.000 5.686 5.686 0.000 -0.372 99 Cu 1 11.000 5.690 5.690 -0.000 -0.379 100 Cu 1 11.000 5.688 5.688 -0.000 -0.377 101 O 2 6.000 2.623 2.623 -0.000 0.754 102 O 2 6.000 2.623 2.623 0.000 0.754 103 Cu 1 11.000 5.689 5.689 -0.000 -0.377 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 -0.000 -0.377 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.688 5.688 0.000 -0.376 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.688 5.688 -0.000 -0.376 113 O 2 6.000 2.623 2.623 0.000 0.754 114 O 2 6.000 2.623 2.623 -0.000 0.755 115 Cu 1 11.000 5.689 5.689 -0.000 -0.378 116 Cu 1 11.000 5.688 5.688 -0.000 -0.376 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.689 5.689 -0.000 -0.377 119 O 2 6.000 2.623 2.623 0.000 0.755 120 O 2 6.000 2.623 2.623 0.000 0.754 121 Cu 1 11.000 5.688 5.688 0.000 -0.376 122 Cu 1 11.000 5.688 5.688 0.000 -0.376 123 Cu 1 11.000 5.688 5.688 0.000 -0.376 124 Cu 1 11.000 5.685 5.685 0.000 -0.369 125 O 2 6.000 2.623 2.623 -0.000 0.754 126 O 2 6.000 2.623 2.623 0.000 0.755 127 Cu 1 11.000 5.688 5.688 0.000 -0.376 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.377 130 Cu 1 11.000 5.689 5.689 -0.000 -0.377 131 O 2 6.000 2.623 2.623 0.000 0.754 132 O 2 6.000 2.623 2.623 -0.000 0.754 133 Cu 1 11.000 5.688 5.688 -0.000 -0.375 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.688 5.688 0.000 -0.377 136 Cu 1 11.000 5.688 5.688 0.000 -0.377 137 O 2 6.000 2.623 2.623 -0.000 0.753 138 O 2 6.000 2.623 2.623 0.000 0.754 139 Cu 1 11.000 5.688 5.688 0.000 -0.376 140 Cu 1 11.000 5.687 5.687 0.000 -0.375 141 Cu 1 11.000 5.687 5.687 0.000 -0.373 142 Cu 1 11.000 5.688 5.688 -0.000 -0.375 143 O 2 6.000 2.623 2.623 0.000 0.753 144 O 2 6.000 2.622 2.622 0.000 0.755 145 Cu 1 11.000 5.689 5.689 0.000 -0.377 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.687 5.687 0.000 -0.373 149 O 2 6.000 2.623 2.623 0.000 0.754 150 O 2 6.000 2.623 2.623 0.000 0.755 151 Cu 1 11.000 5.688 5.688 0.000 -0.376 152 Cu 1 11.000 5.687 5.687 0.000 -0.374 153 Cu 1 11.000 5.689 5.689 0.000 -0.378 154 Cu 1 11.000 5.689 5.689 -0.000 -0.378 155 O 2 6.000 2.624 2.624 -0.000 0.753 156 O 2 6.000 2.623 2.623 -0.000 0.755 157 Cu 1 11.000 5.688 5.688 -0.000 -0.376 158 Cu 1 11.000 5.689 5.689 0.000 -0.379 159 Cu 1 11.000 5.687 5.687 0.000 -0.375 160 Cu 1 11.000 5.690 5.690 -0.000 -0.380 161 O 2 6.000 2.623 2.623 -0.000 0.754 162 O 2 6.000 2.623 2.623 0.000 0.753 163 Cu 1 11.000 5.688 5.688 0.000 -0.377 164 Cu 1 11.000 5.688 5.688 -0.000 -0.376 165 Cu 1 11.000 5.686 5.686 0.000 -0.372 166 Cu 1 11.000 5.688 5.688 0.000 -0.375 167 O 2 6.000 2.623 2.623 0.000 0.753 168 O 2 6.000 2.623 2.623 0.000 0.754 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.623 2.623 0.000 0.754 174 O 2 6.000 2.623 2.623 0.000 0.753 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.690 5.690 -0.000 -0.379 177 Cu 1 11.000 5.691 5.691 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.379 179 O 2 6.000 2.623 2.623 -0.000 0.754 180 O 2 6.000 2.623 2.623 -0.000 0.755 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.379 183 Cu 1 11.000 5.689 5.689 0.000 -0.379 184 Cu 1 11.000 5.690 5.690 -0.000 -0.380 185 O 2 6.000 2.623 2.623 -0.000 0.755 186 O 2 6.000 2.623 2.623 -0.000 0.753 187 Cu 1 11.000 5.689 5.689 -0.000 -0.379 188 Cu 1 11.000 5.688 5.688 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.374 190 Cu 1 11.000 5.690 5.690 -0.000 -0.380 191 O 2 6.000 2.623 2.623 -0.000 0.753 192 O 2 6.000 2.623 2.623 0.000 0.754 193 Cu 1 11.000 5.689 5.689 0.000 -0.377 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.690 5.690 -0.000 -0.379 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.690 5.690 -0.000 -0.380 201 Cu 1 11.000 5.689 5.689 -0.000 -0.377 202 Cu 1 11.000 5.689 5.689 0.000 -0.377 203 O 2 6.000 2.622 2.622 0.000 0.755 204 O 2 6.000 2.623 2.623 0.000 0.753 205 Cu 1 11.000 5.690 5.690 -0.000 -0.381 206 Cu 1 11.000 5.687 5.687 -0.000 -0.375 207 Cu 1 11.000 5.689 5.689 -0.000 -0.379 208 Cu 1 11.000 5.689 5.689 -0.000 -0.379 209 O 2 6.000 2.623 2.623 0.000 0.755 210 O 2 6.000 2.623 2.623 0.000 0.755 211 Cu 1 11.000 5.689 5.689 -0.000 -0.379 212 Cu 1 11.000 5.685 5.685 0.000 -0.370 213 Cu 1 11.000 5.688 5.688 -0.000 -0.375 214 Cu 1 11.000 5.689 5.689 -0.000 -0.377 215 O 2 6.000 2.623 2.623 0.000 0.755 216 O 2 6.000 2.623 2.623 0.000 0.755 217 Cu 1 11.000 5.688 5.688 0.000 -0.377 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.689 5.689 -0.000 -0.377 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.623 2.623 0.000 0.755 222 O 2 6.000 2.623 2.623 0.000 0.753 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.378 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.688 5.688 0.000 -0.377 227 O 2 6.000 2.623 2.623 0.000 0.754 228 O 2 6.000 2.623 2.623 0.000 0.753 229 Cu 1 11.000 5.689 5.689 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.687 5.687 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.378 233 O 2 6.000 2.623 2.623 -0.000 0.755 234 O 2 6.000 2.623 2.623 0.000 0.753 235 Cu 1 11.000 5.687 5.687 0.000 -0.374 236 Cu 1 11.000 5.687 5.687 0.000 -0.374 237 Cu 1 11.000 5.688 5.688 0.000 -0.376 238 Cu 1 11.000 5.688 5.688 0.000 -0.376 239 O 2 6.000 2.623 2.623 0.000 0.754 240 O 2 6.000 2.623 2.623 0.000 0.753 241 Cu 1 11.000 5.688 5.688 0.000 -0.377 242 Cu 1 11.000 5.690 5.690 -0.000 -0.380 243 Cu 1 11.000 5.689 5.689 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.622 2.622 0.000 0.755 246 O 2 6.000 2.623 2.623 0.000 0.754 247 Cu 1 11.000 5.689 5.689 -0.000 -0.377 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.690 5.690 -0.000 -0.379 251 O 2 6.000 2.623 2.623 0.000 0.754 252 O 2 6.000 2.623 2.623 0.000 0.754 253 Cu 1 11.000 5.689 5.689 -0.000 -0.378 254 Cu 1 11.000 5.690 5.690 -0.000 -0.379 255 Cu 1 11.000 5.687 5.687 0.000 -0.374 256 Cu 1 11.000 5.689 5.689 0.000 -0.379 257 O 2 6.000 2.623 2.623 0.000 0.755 258 O 2 6.000 2.623 2.623 -0.000 0.753 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.379 261 Cu 1 11.000 5.688 5.688 -0.000 -0.377 262 Cu 1 11.000 5.688 5.688 -0.000 -0.377 263 O 2 6.000 2.623 2.623 -0.000 0.754 264 O 2 6.000 2.623 2.623 -0.000 0.754 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.379 267 Cu 1 11.000 5.689 5.689 0.000 -0.379 268 Cu 1 11.000 5.686 5.686 0.000 -0.372 269 O 2 6.000 2.623 2.623 0.000 0.755 270 O 2 6.000 2.623 2.623 0.000 0.755 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.690 5.690 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.755 277 Cu 1 11.000 5.691 5.691 -0.000 -0.381 278 Cu 1 11.000 5.688 5.688 0.000 -0.376 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.622 2.622 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.687 5.687 -0.000 -0.374 285 Cu 1 11.000 5.689 5.689 -0.000 -0.379 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.622 2.622 0.000 0.755 288 O 2 6.000 2.623 2.623 -0.000 0.755 289 Cu 1 11.000 5.688 5.688 0.000 -0.376 290 Cu 1 11.000 5.687 5.687 0.000 -0.374 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.689 5.689 -0.000 -0.378 293 O 2 6.000 2.623 2.623 0.000 0.754 294 O 2 6.000 2.623 2.623 -0.000 0.755 295 Cu 1 11.000 5.690 5.690 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.690 5.690 -0.000 -0.380 298 Cu 1 11.000 5.690 5.690 -0.000 -0.379 299 O 2 6.000 2.623 2.623 0.000 0.754 300 O 2 6.000 2.623 2.623 -0.000 0.754 301 Cu 1 11.000 5.690 5.690 -0.000 -0.380 302 Cu 1 11.000 5.688 5.688 -0.000 -0.377 303 Cu 1 11.000 5.689 5.689 -0.000 -0.378 304 Cu 1 11.000 5.689 5.689 -0.000 -0.378 305 O 2 6.000 2.623 2.623 0.000 0.755 306 O 2 6.000 2.623 2.623 -0.000 0.754 307 Cu 1 11.000 5.689 5.689 -0.000 -0.378 308 Cu 1 11.000 5.690 5.690 -0.000 -0.380 309 Cu 1 11.000 5.690 5.690 -0.000 -0.380 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.623 2.623 0.000 0.754 312 O 2 6.000 2.623 2.623 -0.000 0.754 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.689 5.689 -0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.378 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.623 2.623 -0.000 0.754 318 O 2 6.000 2.623 2.623 -0.000 0.754 319 Cu 1 11.000 5.688 5.688 -0.000 -0.377 320 Cu 1 11.000 5.690 5.690 -0.000 -0.379 321 Cu 1 11.000 5.687 5.687 0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.377 323 O 2 6.000 2.622 2.622 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.689 5.689 -0.000 -0.377 326 Cu 1 11.000 5.688 5.688 0.000 -0.376 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.376 329 O 2 6.000 2.623 2.623 -0.000 0.755 330 O 2 6.000 2.623 2.623 -0.000 0.755 331 Cu 1 11.000 5.689 5.689 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 0.000 -0.377 333 Cu 1 11.000 5.690 5.690 -0.000 -0.379 334 Cu 1 11.000 5.689 5.689 -0.000 -0.377 335 O 2 6.000 2.623 2.623 -0.000 0.754 336 O 2 6.000 2.623 2.623 -0.000 0.754 337 Cu 1 11.000 5.688 5.688 0.000 -0.376 338 Cu 1 11.000 5.689 5.689 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.623 2.623 0.000 0.755 342 O 2 6.000 2.623 2.623 0.000 0.754 343 Cu 1 11.000 5.687 5.687 0.000 -0.374 344 Cu 1 11.000 5.689 5.689 0.000 -0.378 345 Cu 1 11.000 5.688 5.688 -0.000 -0.377 346 Cu 1 11.000 5.687 5.687 0.000 -0.374 347 O 2 6.000 2.623 2.623 0.000 0.754 348 O 2 6.000 2.623 2.623 0.000 0.754 349 Cu 1 11.000 5.689 5.689 0.000 -0.377 350 Cu 1 11.000 5.686 5.686 0.000 -0.371 351 Cu 1 11.000 5.687 5.687 -0.000 -0.375 352 Cu 1 11.000 5.689 5.689 0.000 -0.377 353 O 2 6.000 2.623 2.623 -0.000 0.754 354 O 2 6.000 2.622 2.622 0.000 0.755 355 Cu 1 11.000 5.690 5.690 -0.000 -0.379 356 Cu 1 11.000 5.690 5.690 -0.000 -0.379 357 Cu 1 11.000 5.688 5.688 -0.000 -0.377 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.754 360 O 2 6.000 2.623 2.623 -0.000 0.753 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.689 5.689 -0.000 -0.378 363 Cu 1 11.000 5.688 5.688 -0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.375 365 O 2 6.000 2.623 2.623 0.000 0.754 366 O 2 6.000 2.623 2.623 -0.000 0.754 367 Cu 1 11.000 5.688 5.688 -0.000 -0.377 368 Cu 1 11.000 5.687 5.687 0.000 -0.374 369 Cu 1 11.000 5.688 5.688 -0.000 -0.376 370 Cu 1 11.000 5.687 5.687 0.000 -0.373 371 O 2 6.000 2.623 2.623 0.000 0.753 372 O 2 6.000 2.623 2.623 0.000 0.754 373 Cu 1 11.000 5.687 5.687 0.000 -0.375 374 Cu 1 11.000 5.686 5.686 0.000 -0.371 375 Cu 1 11.000 5.689 5.689 0.000 -0.379 376 Cu 1 11.000 5.689 5.689 0.000 -0.378 377 O 2 6.000 2.623 2.623 0.000 0.754 378 O 2 6.000 2.623 2.623 0.000 0.754 379 Cu 1 11.000 5.688 5.688 0.000 -0.376 380 Cu 1 11.000 5.684 5.684 0.000 -0.368 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.623 2.623 0.000 0.754 384 O 2 6.000 2.623 2.623 0.000 0.755 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.725 380 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.725 380 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.587437044241597 -------- Informations at step = 6 ------------ Optimization Method = BFGS Total Energy = -14340.5874370442 Internal Pressure [bar] = -732.9586045711 Real energy change = 0.0176736844 Predicted change in energy = -0.0000786522 Scaling factor = 0.0000000000 Step size = 0.0065380129 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1925.114 Convergence check : Max. step size = 0.0065380129 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0013205075 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0031806011 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0004600855 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -832.9586045711 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 7 -------------------------- CELL| Volume [angstrom^3]: 4819.359 CELL| Vector a [angstrom]: 16.889 0.000 0.000 |a| = 16.889 CELL| Vector b [angstrom]: -0.005 16.894 0.000 |b| = 16.894 CELL| Vector c [angstrom]: 0.005 0.001 16.891 |c| = 16.891 CELL| Angle (b,c), alpha [degree]: 89.996 CELL| Angle (a,c), beta [degree]: 89.984 CELL| Angle (a,b), gamma [degree]: 90.016 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409297 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413265 PW_GRID| Information for grid number 33 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3227E-02 Volume (a.u.^3) 32522.6480 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 34 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1882E-01 Volume (a.u.^3) 32522.6480 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 35 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8713E-01 Volume (a.u.^3) 32522.6480 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 36 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5082 Volume (a.u.^3) 32522.6480 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 33 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 34 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 35 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 36 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.1 0.00005237 -14340.5588294231 -1.43E+04 2 OT LS 0.60E+00 5.7 -14340.5782410370 3 OT CG 0.60E+00 13.2 0.00007866 -14340.5945180442 -3.57E-02 4 OT LS 0.22E+00 5.6 -14340.5544695596 5 OT CG 0.22E+00 13.2 0.00001681 -14340.6158668142 -2.13E-02 6 OT LS 0.88E-01 5.6 -14340.6154347374 7 OT CG 0.88E-01 13.1 0.00001602 -14340.6157243266 1.42E-04 8 OT LS 0.40E-01 5.6 -14340.6156497831 9 OT CG 0.40E-01 13.2 0.00001579 -14340.6156938336 3.05E-05 10 OT LS 0.19E-01 5.6 -14340.6156797518 11 OT CG 0.19E-01 13.5 0.00001570 -14340.6156875963 6.24E-06 12 OT LS 0.92E-02 5.6 -14340.6156849888 13 OT CG 0.92E-02 13.1 0.00001566 -14340.6156864141 1.18E-06 14 OT LS 0.46E-02 5.6 -14340.6156860892 15 OT CG 0.46E-02 13.1 0.00001564 -14340.6156862746 1.40E-07 16 OT LS 0.23E-02 5.6 -14340.6156863451 17 OT CG 0.23E-02 13.1 0.00001563 -14340.6156863153 -4.07E-08 18 OT LS 0.12E-02 5.6 -14340.6156864085 19 OT CG 0.12E-02 13.2 0.00001562 -14340.6156863635 -4.82E-08 20 OT LS 0.58E-03 5.6 -14340.6156864249 21 OT CG 0.58E-03 13.3 0.00001562 -14340.6156863948 -3.13E-08 22 OT LS 0.29E-03 5.6 -14340.6156864294 23 OT CG 0.29E-03 13.1 0.00001562 -14340.6156864123 -1.75E-08 24 OT LS 0.15E-03 5.6 -14340.6156864307 25 OT CG 0.15E-03 13.1 0.00001562 -14340.6156864216 -9.30E-09 26 OT LS 0.75E-04 5.6 -14340.6156864311 27 OT CG 0.75E-04 13.3 0.00001562 -14340.6156864264 -4.81E-09 28 OT LS 0.38E-04 5.6 -14340.6156864313 29 OT CG 0.38E-04 13.2 0.00001562 -14340.6156864289 -2.46E-09 30 OT LS 0.19E-04 5.7 -14340.6156864314 31 OT CG 0.19E-04 13.2 0.00001562 -14340.6156864301 -1.25E-09 32 OT LS 0.96E-05 5.6 -14340.6156864314 33 OT CG 0.96E-05 13.1 0.00001562 -14340.6156864308 -6.31E-10 34 OT LS 0.49E-05 5.6 -14340.6156864314 35 OT CG 0.49E-05 13.1 0.00001562 -14340.6156864311 -3.18E-10 36 OT LS 0.25E-05 5.6 -14340.6156864314 37 OT CG 0.25E-05 13.2 0.00001562 -14340.6156864312 -1.62E-10 38 OT LS 0.12E-05 5.6 -14340.6156864314 39 OT CG 0.12E-05 13.1 0.00001562 -14340.6156864313 -7.82E-11 40 OT LS 0.63E-06 5.9 -14340.6156864314 41 OT CG 0.63E-06 13.1 0.00001562 -14340.6156864314 -4.37E-11 42 OT LS 0.32E-06 5.6 -14340.6156864314 43 OT CG 0.32E-06 13.1 0.00001562 -14340.6156864314 -2.18E-11 44 OT LS 0.16E-06 5.6 -14340.6156864314 45 OT CG 0.16E-06 13.1 0.00001562 -14340.6156864314 -1.09E-11 46 OT LS 0.80E-07 5.6 -14340.6156864314 47 OT CG 0.80E-07 13.2 0.00001562 -14340.6156864314 -5.46E-12 48 OT LS 0.40E-07 5.6 -14340.6156864314 49 OT CG 0.40E-07 13.1 0.00001562 -14340.6156864314 -1.82E-12 50 OT LS 0.20E-07 5.9 -14340.6156864314 51 OT CG 0.20E-07 13.1 0.00001562 -14340.6156864314 0.00E+00 52 OT LS 0.10E-07 5.6 -14340.6156864314 53 OT CG 0.10E-07 13.1 0.00001562 -14340.6156864314 -1.82E-12 54 OT LS 0.52E-08 5.6 -14340.6156864314 55 OT CG 0.52E-08 13.0 0.00001562 -14340.6156864314 1.82E-12 56 OT LS 0.29E-08 5.6 -14340.6156864314 57 OT CG 0.29E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12 58 OT LS 0.14E-08 5.7 -14340.6156864314 59 OT CG 0.14E-08 15.0 0.00001562 -14340.6156864314 0.00E+00 60 OT LS 0.64E-09 5.6 -14340.6156864314 61 OT CG 0.64E-09 13.2 0.00001562 -14340.6156864314 1.82E-12 62 OT LS 0.39E-09 5.6 -14340.6156864314 63 OT CG 0.39E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 64 OT LS 0.78E-09 5.7 -14340.6156864314 65 OT CG 0.78E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 66 OT LS 0.30E-09 5.6 -14340.6156864314 67 OT CG 0.30E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 68 OT LS 0.59E-09 5.6 -14340.6156864314 69 OT CG 0.59E-09 13.3 0.00001562 -14340.6156864314 0.00E+00 70 OT LS 0.68E-09 5.6 -14340.6156864314 71 OT CG 0.68E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 72 OT LS 0.45E-09 5.6 -14340.6156864314 73 OT CG 0.45E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12 74 OT LS 0.90E-09 5.6 -14340.6156864314 75 OT CG 0.90E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 76 OT LS 0.78E-09 5.6 -14340.6156864314 77 OT CG 0.78E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 78 OT LS 0.39E-09 5.8 -14340.6156864314 79 OT CG 0.39E-09 16.5 0.00001562 -14340.6156864314 0.00E+00 80 OT LS 0.79E-09 5.6 -14340.6156864314 81 OT CG 0.79E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 82 OT LS 0.16E-08 5.6 -14340.6156864314 83 OT CG 0.16E-08 13.0 0.00001562 -14340.6156864314 1.82E-12 84 OT LS 0.80E-09 5.6 -14340.6156864314 85 OT CG 0.80E-09 13.1 0.00001562 -14340.6156864314 3.64E-12 86 OT LS 0.62E-09 5.7 -14340.6156864314 87 OT CG 0.62E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 88 OT LS 0.12E-08 5.7 -14340.6156864314 89 OT CG 0.12E-08 13.3 0.00001562 -14340.6156864314 0.00E+00 90 OT LS 0.74E-09 5.6 -14340.6156864314 91 OT CG 0.74E-09 13.0 0.00001562 -14340.6156864314 0.00E+00 92 OT LS 0.52E-09 5.6 -14340.6156864314 93 OT CG 0.52E-09 13.0 0.00001562 -14340.6156864314 1.82E-12 94 OT LS 0.21E-08 5.6 -14340.6156864314 95 OT CG 0.21E-08 13.1 0.00001562 -14340.6156864314 -1.82E-12 96 OT LS 0.94E-09 5.7 -14340.6156864314 97 OT CG 0.94E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 98 OT LS 0.58E-09 5.6 -14340.6156864314 99 OT CG 0.58E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12 100 OT LS 0.32E-09 5.6 -14340.6156864314 101 OT CG 0.32E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 102 OT LS 0.64E-09 5.6 -14340.6156864314 103 OT CG 0.64E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 104 OT LS 0.80E-09 5.6 -14340.6156864314 105 OT CG 0.80E-09 14.5 0.00001562 -14340.6156864314 -1.82E-12 106 OT LS 0.41E-09 5.8 -14340.6156864314 107 OT CG 0.41E-09 13.2 0.00001562 -14340.6156864314 -1.82E-12 108 OT LS 0.82E-09 5.7 -14340.6156864314 109 OT CG 0.82E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 110 OT LS 0.43E-09 5.7 -14340.6156864314 111 OT CG 0.43E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 112 OT LS 0.36E-09 5.6 -14340.6156864314 113 OT CG 0.36E-09 13.0 0.00001562 -14340.6156864314 -1.82E-12 114 OT LS 0.72E-09 5.6 -14340.6156864314 115 OT CG 0.72E-09 13.1 0.00001562 -14340.6156864314 3.64E-12 116 OT LS 0.50E-09 5.6 -14340.6156864314 117 OT CG 0.50E-09 13.2 0.00001562 -14340.6156864314 0.00E+00 118 OT LS 0.10E-08 5.8 -14340.6156864314 119 OT CG 0.10E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12 120 OT LS 0.33E-09 5.6 -14340.6156864314 121 OT CG 0.33E-09 13.2 0.00001562 -14340.6156864314 0.00E+00 122 OT LS 0.66E-09 5.6 -14340.6156864314 123 OT CG 0.66E-09 13.1 0.00001562 -14340.6156864314 3.64E-12 124 OT LS 0.42E-09 5.6 -14340.6156864314 125 OT CG 0.42E-09 16.8 0.00001562 -14340.6156864314 0.00E+00 126 OT LS 0.34E-09 5.6 -14340.6156864314 127 OT CG 0.34E-09 13.2 0.00001562 -14340.6156864314 -3.64E-12 128 OT LS 0.68E-09 5.6 -14340.6156864314 129 OT CG 0.68E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 130 OT LS 0.45E-09 5.6 -14340.6156864314 131 OT CG 0.45E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 132 OT LS 0.39E-09 5.6 -14340.6156864314 133 OT CG 0.39E-09 13.0 0.00001562 -14340.6156864314 0.00E+00 134 OT LS 0.29E-09 5.7 -14340.6156864314 135 OT CG 0.29E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 136 OT LS 0.59E-09 5.8 -14340.6156864314 137 OT CG 0.59E-09 13.2 0.00001562 -14340.6156864314 1.82E-12 138 OT LS 0.67E-09 5.6 -14340.6156864314 139 OT CG 0.67E-09 13.0 0.00001562 -14340.6156864314 -1.82E-12 140 OT LS 0.13E-08 5.6 -14340.6156864314 141 OT CG 0.13E-08 13.1 0.00001562 -14340.6156864314 1.82E-12 142 OT LS 0.57E-09 5.6 -14340.6156864314 143 OT CG 0.57E-09 13.0 0.00001562 -14340.6156864314 0.00E+00 144 OT LS 0.63E-09 5.6 -14340.6156864314 145 OT CG 0.63E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 146 OT LS 0.13E-08 5.6 -14340.6156864314 147 OT CG 0.13E-08 13.2 0.00001562 -14340.6156864314 3.64E-12 148 OT LS 0.10E-08 5.6 -14340.6156864314 149 OT CG 0.10E-08 13.1 0.00001562 -14340.6156864314 -3.64E-12 150 OT LS 0.52E-09 5.6 -14340.6156864314 151 OT CG 0.52E-09 13.0 0.00001562 -14340.6156864314 1.82E-12 152 OT LS 0.27E-09 5.6 -14340.6156864314 153 OT CG 0.27E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 154 OT LS 0.11E-08 5.7 -14340.6156864314 155 OT CG 0.11E-08 13.2 0.00001562 -14340.6156864314 0.00E+00 156 OT LS 0.73E-09 5.7 -14340.6156864314 157 OT CG 0.73E-09 13.1 0.00001562 -14340.6156864314 1.82E-12 158 OT LS 0.34E-09 5.6 -14340.6156864314 159 OT CG 0.34E-09 13.1 0.00001562 -14340.6156864314 -3.64E-12 160 OT LS 0.68E-09 5.6 -14340.6156864314 161 OT CG 0.68E-09 13.0 0.00001562 -14340.6156864314 1.82E-12 162 OT LS 0.45E-09 5.6 -14340.6156864314 163 OT CG 0.45E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 164 OT LS 0.90E-09 5.6 -14340.6156864314 165 OT CG 0.90E-09 13.2 0.00001562 -14340.6156864314 1.82E-12 166 OT LS 0.52E-09 5.7 -14340.6156864314 167 OT CG 0.52E-09 13.1 0.00001562 -14340.6156864314 -1.82E-12 168 OT LS 0.10E-08 5.6 -14340.6156864314 169 OT CG 0.10E-08 13.0 0.00001562 -14340.6156864314 0.00E+00 170 OT LS 0.52E-09 5.6 -14340.6156864314 171 OT CG 0.52E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 172 OT LS 0.10E-08 5.6 -14340.6156864314 173 OT CG 0.10E-08 13.2 0.00001562 -14340.6156864314 0.00E+00 174 OT LS 0.43E-09 5.7 -14340.6156864314 175 OT CG 0.43E-09 13.3 0.00001562 -14340.6156864314 0.00E+00 176 OT LS 0.85E-09 5.6 -14340.6156864314 177 OT CG 0.85E-09 16.5 0.00001562 -14340.6156864314 0.00E+00 178 OT LS 0.47E-09 5.6 -14340.6156864314 179 OT CG 0.47E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 180 OT LS 0.94E-09 5.6 -14340.6156864314 181 OT CG 0.94E-09 14.3 0.00001562 -14340.6156864314 0.00E+00 182 OT LS 0.43E-09 5.6 -14340.6156864314 183 OT CG 0.43E-09 13.1 0.00001562 -14340.6156864314 3.64E-12 184 OT LS 0.17E-08 5.6 -14340.6156864314 185 OT CG 0.17E-08 13.2 0.00001562 -14340.6156864314 0.00E+00 186 OT LS 0.11E-08 5.6 -14340.6156864314 187 OT CG 0.11E-08 13.1 0.00001562 -14340.6156864314 -1.82E-12 188 OT LS 0.82E-09 5.6 -14340.6156864314 189 OT CG 0.82E-09 14.9 0.00001562 -14340.6156864314 -1.82E-12 190 OT LS 0.33E-09 5.6 -14340.6156864314 191 OT CG 0.33E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 192 OT LS 0.65E-09 5.6 -14340.6156864314 193 OT CG 0.65E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 194 OT LS 0.27E-09 5.6 -14340.6156864314 195 OT CG 0.27E-09 13.3 0.00001562 -14340.6156864314 1.82E-12 196 OT LS 0.55E-09 5.6 -14340.6156864314 197 OT CG 0.55E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 198 OT LS 0.29E-09 5.6 -14340.6156864314 199 OT CG 0.29E-09 13.1 0.00001562 -14340.6156864314 0.00E+00 200 OT LS 0.12E-08 7.1 -14340.6156864314 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995124117 0.0004875883 Core density on regular grids: 3583.9999685899 -0.0000314101 Total charge density on r-space grids: 0.0004561782 Total charge density g-space grids: 0.0004561782 Overlap energy of the core charge distribution: 0.00003151314034 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.22895630291714 Hartree energy: 2736.93770949204600 Exchange-correlation energy: -2446.19732710583139 Dispersion energy: -3.53328242758307 DFT+U energy: 20.41267527867899 Total energy: -14340.61568643141436 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000142537 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.378397 5.378397 0.243205 -0.000000 2 Cu 1 5.384569 5.384569 0.230861 -0.000000 3 Cu 1 5.382950 5.382950 0.234100 -0.000000 4 Cu 1 5.385005 5.385005 0.229991 -0.000000 5 O 2 3.231639 3.231639 -0.463277 0.000000 6 O 2 3.234043 3.234043 -0.468087 0.000000 7 Cu 1 5.382898 5.382898 0.234204 -0.000000 8 Cu 1 5.385039 5.385039 0.229921 -0.000000 9 Cu 1 5.383553 5.383553 0.232893 -0.000000 10 Cu 1 5.378988 5.378988 0.242023 -0.000000 11 O 2 3.233573 3.233572 -0.467145 0.000000 12 O 2 3.234189 3.234189 -0.468379 0.000000 13 Cu 1 5.382172 5.382172 0.235656 -0.000000 14 Cu 1 5.388675 5.388675 0.222650 -0.000000 15 Cu 1 5.382959 5.382959 0.234082 -0.000000 16 Cu 1 5.382040 5.382040 0.235920 -0.000000 17 O 2 3.233940 3.233940 -0.467879 0.000000 18 O 2 3.233563 3.233563 -0.467126 0.000000 19 Cu 1 5.380428 5.380428 0.239144 -0.000000 20 Cu 1 5.389210 5.389210 0.221581 -0.000000 21 Cu 1 5.380331 5.380331 0.239338 -0.000000 22 Cu 1 5.382891 5.382891 0.234217 -0.000000 23 O 2 3.232567 3.232567 -0.465134 0.000000 24 O 2 3.233093 3.233093 -0.466185 0.000000 25 Cu 1 5.384763 5.384763 0.230474 -0.000000 26 Cu 1 5.386912 5.386912 0.226176 -0.000000 27 Cu 1 5.382270 5.382270 0.235460 -0.000000 28 Cu 1 5.381989 5.381989 0.236022 0.000000 29 O 2 3.233234 3.233234 -0.466467 0.000000 30 O 2 3.232644 3.232644 -0.465288 0.000000 31 Cu 1 5.387099 5.387100 0.225801 -0.000000 32 Cu 1 5.383672 5.383672 0.232655 -0.000000 33 Cu 1 5.381821 5.381821 0.236358 -0.000000 34 Cu 1 5.382666 5.382666 0.234669 -0.000000 35 O 2 3.233111 3.233111 -0.466223 0.000000 36 O 2 3.233104 3.233104 -0.466207 0.000000 37 Cu 1 5.386941 5.386941 0.226118 -0.000000 38 Cu 1 5.386259 5.386259 0.227483 -0.000000 39 Cu 1 5.377023 5.377024 0.245953 -0.000000 40 Cu 1 5.384613 5.384613 0.230774 -0.000000 41 O 2 3.232541 3.232541 -0.465082 0.000000 42 O 2 3.232929 3.232929 -0.465858 0.000000 43 Cu 1 5.386753 5.386753 0.226494 -0.000000 44 Cu 1 5.388548 5.388548 0.222905 -0.000000 45 Cu 1 5.380006 5.380006 0.239989 -0.000000 46 Cu 1 5.384196 5.384196 0.231609 -0.000000 47 O 2 3.232242 3.232241 -0.464483 0.000000 48 O 2 3.232735 3.232735 -0.465469 0.000000 49 Cu 1 5.388978 5.388978 0.222044 -0.000000 50 Cu 1 5.383927 5.383927 0.232147 -0.000000 51 Cu 1 5.380087 5.380087 0.239825 -0.000000 52 Cu 1 5.384010 5.384010 0.231980 -0.000000 53 O 2 3.231517 3.231517 -0.463034 0.000000 54 O 2 3.234530 3.234530 -0.469060 0.000000 55 Cu 1 5.386313 5.386313 0.227373 -0.000000 56 Cu 1 5.382267 5.382267 0.235466 -0.000000 57 Cu 1 5.380730 5.380730 0.238541 -0.000000 58 Cu 1 5.385315 5.385315 0.229371 -0.000000 59 O 2 3.232933 3.232933 -0.465866 0.000000 60 O 2 3.235154 3.235154 -0.470307 0.000000 61 Cu 1 5.384794 5.384794 0.230412 -0.000000 62 Cu 1 5.384625 5.384625 0.230750 -0.000000 63 Cu 1 5.380506 5.380506 0.238989 -0.000000 64 Cu 1 5.383698 5.383698 0.232605 -0.000000 65 O 2 3.234693 3.234693 -0.469385 0.000000 66 O 2 3.234778 3.234778 -0.469557 0.000000 67 Cu 1 5.388284 5.388284 0.223431 -0.000000 68 Cu 1 5.387644 5.387644 0.224712 -0.000000 69 Cu 1 5.375101 5.375101 0.249797 -0.000000 70 Cu 1 5.384215 5.384215 0.231569 -0.000000 71 O 2 3.232190 3.232190 -0.464380 0.000000 72 O 2 3.231841 3.231841 -0.463681 0.000000 73 Cu 1 5.382279 5.382279 0.235442 -0.000000 74 Cu 1 5.384494 5.384494 0.231012 -0.000000 75 Cu 1 5.383301 5.383301 0.233398 -0.000000 76 Cu 1 5.383430 5.383430 0.233141 -0.000000 77 O 2 3.232403 3.232403 -0.464807 0.000000 78 O 2 3.234024 3.234023 -0.468047 0.000000 79 Cu 1 5.380940 5.380940 0.238121 -0.000000 80 Cu 1 5.384827 5.384827 0.230346 -0.000000 81 Cu 1 5.384015 5.384015 0.231971 -0.000000 82 Cu 1 5.383023 5.383023 0.233955 -0.000000 83 O 2 3.233884 3.233884 -0.467769 0.000000 84 O 2 3.235712 3.235712 -0.471424 0.000000 85 Cu 1 5.381033 5.381033 0.237934 -0.000000 86 Cu 1 5.386203 5.386203 0.227594 0.000000 87 Cu 1 5.382095 5.382095 0.235811 -0.000000 88 Cu 1 5.381237 5.381237 0.237527 -0.000000 89 O 2 3.234488 3.234488 -0.468976 0.000000 90 O 2 3.233947 3.233947 -0.467893 0.000000 91 Cu 1 5.380586 5.380586 0.238828 -0.000000 92 Cu 1 5.385720 5.385720 0.228559 0.000000 93 Cu 1 5.381808 5.381808 0.236385 -0.000000 94 Cu 1 5.382628 5.382628 0.234743 -0.000000 95 O 2 3.233614 3.233614 -0.467228 0.000000 96 O 2 3.232380 3.232380 -0.464759 0.000000 97 Cu 1 5.380439 5.380439 0.239123 -0.000000 98 Cu 1 5.385435 5.385434 0.229131 0.000000 99 Cu 1 5.384536 5.384536 0.230928 -0.000000 100 Cu 1 5.383149 5.383149 0.233702 -0.000000 101 O 2 3.233156 3.233156 -0.466312 0.000000 102 O 2 3.232927 3.232927 -0.465854 0.000000 103 Cu 1 5.385610 5.385610 0.228781 -0.000000 104 Cu 1 5.384933 5.384933 0.230135 -0.000000 105 Cu 1 5.381744 5.381744 0.236512 -0.000000 106 Cu 1 5.383034 5.383034 0.233933 -0.000000 107 O 2 3.234050 3.234050 -0.468100 0.000000 108 O 2 3.233593 3.233593 -0.467185 0.000000 109 Cu 1 5.383495 5.383495 0.233010 -0.000000 110 Cu 1 5.383478 5.383478 0.233044 0.000000 111 Cu 1 5.382863 5.382863 0.234274 -0.000000 112 Cu 1 5.382447 5.382447 0.235106 -0.000000 113 O 2 3.234277 3.234277 -0.468554 0.000000 114 O 2 3.233455 3.233455 -0.466911 0.000000 115 Cu 1 5.382613 5.382613 0.234775 -0.000000 116 Cu 1 5.385494 5.385494 0.229012 0.000000 117 Cu 1 5.381531 5.381531 0.236939 -0.000000 118 Cu 1 5.383407 5.383407 0.233185 -0.000000 119 O 2 3.234125 3.234125 -0.468249 0.000000 120 O 2 3.233295 3.233295 -0.466589 0.000000 121 Cu 1 5.383688 5.383688 0.232624 -0.000000 122 Cu 1 5.382212 5.382212 0.235577 0.000000 123 Cu 1 5.382206 5.382206 0.235588 -0.000000 124 Cu 1 5.383763 5.383763 0.232475 0.000000 125 O 2 3.234052 3.234052 -0.468104 -0.000000 126 O 2 3.232442 3.232441 -0.464883 0.000000 127 Cu 1 5.383397 5.383397 0.233207 0.000000 128 Cu 1 5.382581 5.382581 0.234837 -0.000000 129 Cu 1 5.383649 5.383649 0.232702 -0.000000 130 Cu 1 5.384193 5.384193 0.231613 -0.000000 131 O 2 3.233710 3.233710 -0.467420 0.000000 132 O 2 3.234229 3.234229 -0.468459 0.000000 133 Cu 1 5.383518 5.383518 0.232965 0.000000 134 Cu 1 5.382669 5.382669 0.234661 -0.000000 135 Cu 1 5.384260 5.384260 0.231479 -0.000000 136 Cu 1 5.381621 5.381621 0.236759 -0.000000 137 O 2 3.235042 3.235042 -0.470083 0.000000 138 O 2 3.234202 3.234202 -0.468404 0.000000 139 Cu 1 5.383540 5.383540 0.232919 0.000000 140 Cu 1 5.384498 5.384498 0.231005 0.000000 141 Cu 1 5.381248 5.381248 0.237504 -0.000000 142 Cu 1 5.384784 5.384784 0.230432 0.000000 143 O 2 3.234827 3.234827 -0.469654 0.000000 144 O 2 3.232872 3.232872 -0.465745 0.000000 145 Cu 1 5.384122 5.384122 0.231756 -0.000000 146 Cu 1 5.383223 5.383223 0.233554 0.000000 147 Cu 1 5.382556 5.382556 0.234887 -0.000000 148 Cu 1 5.385404 5.385404 0.229193 0.000000 149 O 2 3.233410 3.233410 -0.466820 0.000000 150 O 2 3.232551 3.232551 -0.465101 0.000000 151 Cu 1 5.382994 5.382994 0.234012 0.000000 152 Cu 1 5.378704 5.378704 0.242592 -0.000000 153 Cu 1 5.385471 5.385471 0.229059 -0.000000 154 Cu 1 5.387520 5.387520 0.224960 -0.000000 155 O 2 3.235168 3.235168 -0.470336 0.000000 156 O 2 3.232760 3.232760 -0.465519 0.000000 157 Cu 1 5.384136 5.384136 0.231728 0.000000 158 Cu 1 5.383325 5.383325 0.233349 -0.000000 159 Cu 1 5.380889 5.380889 0.238222 -0.000000 160 Cu 1 5.383104 5.383104 0.233792 -0.000000 161 O 2 3.234572 3.234572 -0.469144 -0.000000 162 O 2 3.234362 3.234362 -0.468724 0.000000 163 Cu 1 5.384648 5.384648 0.230704 -0.000000 164 Cu 1 5.384563 5.384563 0.230874 0.000000 165 Cu 1 5.379288 5.379288 0.241423 -0.000000 166 Cu 1 5.383681 5.383681 0.232637 0.000000 167 O 2 3.234610 3.234610 -0.469220 0.000000 168 O 2 3.232610 3.232610 -0.465221 0.000000 169 Cu 1 5.383047 5.383047 0.233907 -0.000000 170 Cu 1 5.386152 5.386152 0.227696 -0.000000 171 Cu 1 5.379212 5.379212 0.241576 -0.000000 172 Cu 1 5.383213 5.383213 0.233574 -0.000000 173 O 2 3.233737 3.233737 -0.467473 0.000000 174 O 2 3.233057 3.233057 -0.466113 0.000000 175 Cu 1 5.381514 5.381514 0.236971 -0.000000 176 Cu 1 5.385908 5.385908 0.228183 -0.000000 177 Cu 1 5.386261 5.386261 0.227477 -0.000000 178 Cu 1 5.386611 5.386611 0.226778 -0.000000 179 O 2 3.234887 3.234887 -0.469774 0.000000 180 O 2 3.232664 3.232664 -0.465329 0.000000 181 Cu 1 5.385104 5.385104 0.229791 -0.000000 182 Cu 1 5.385204 5.385204 0.229592 -0.000000 183 Cu 1 5.384900 5.384900 0.230199 -0.000000 184 Cu 1 5.383503 5.383503 0.232993 -0.000000 185 O 2 3.234197 3.234197 -0.468394 0.000000 186 O 2 3.234256 3.234256 -0.468512 0.000000 187 Cu 1 5.383160 5.383160 0.233680 -0.000000 188 Cu 1 5.386109 5.386109 0.227782 0.000000 189 Cu 1 5.378342 5.378342 0.243316 -0.000000 190 Cu 1 5.383974 5.383974 0.232052 -0.000000 191 O 2 3.235156 3.235156 -0.470311 0.000000 192 O 2 3.232790 3.232790 -0.465580 0.000000 193 Cu 1 5.386425 5.386425 0.227149 -0.000000 194 Cu 1 5.385903 5.385903 0.228194 -0.000000 195 Cu 1 5.384482 5.384482 0.231037 -0.000000 196 Cu 1 5.383312 5.383312 0.233377 -0.000000 197 O 2 3.230817 3.230817 -0.461634 0.000000 198 O 2 3.232331 3.232331 -0.464661 0.000000 199 Cu 1 5.381237 5.381237 0.237527 -0.000000 200 Cu 1 5.388561 5.388561 0.222878 -0.000000 201 Cu 1 5.382567 5.382567 0.234865 -0.000000 202 Cu 1 5.382441 5.382441 0.235117 -0.000000 203 O 2 3.231079 3.231079 -0.462159 0.000000 204 O 2 3.233019 3.233019 -0.466039 0.000000 205 Cu 1 5.385677 5.385677 0.228646 -0.000000 206 Cu 1 5.385733 5.385733 0.228533 -0.000000 207 Cu 1 5.384815 5.384815 0.230369 -0.000000 208 Cu 1 5.383360 5.383360 0.233280 -0.000000 209 O 2 3.231259 3.231259 -0.462519 0.000000 210 O 2 3.232235 3.232235 -0.464470 0.000000 211 Cu 1 5.383753 5.383753 0.232494 -0.000000 212 Cu 1 5.385002 5.385002 0.229996 0.000000 213 Cu 1 5.381246 5.381246 0.237508 -0.000000 214 Cu 1 5.382793 5.382793 0.234413 -0.000000 215 O 2 3.231880 3.231879 -0.463759 0.000000 216 O 2 3.231698 3.231698 -0.463396 0.000000 217 Cu 1 5.382248 5.382248 0.235504 0.000000 218 Cu 1 5.384631 5.384631 0.230737 -0.000000 219 Cu 1 5.383022 5.383022 0.233956 -0.000000 220 Cu 1 5.384099 5.384099 0.231802 -0.000000 221 O 2 3.231888 3.231888 -0.463777 0.000000 222 O 2 3.235031 3.235031 -0.470062 0.000000 223 Cu 1 5.383927 5.383927 0.232146 -0.000000 224 Cu 1 5.382837 5.382837 0.234326 -0.000000 225 Cu 1 5.383179 5.383179 0.233642 -0.000000 226 Cu 1 5.381989 5.381989 0.236021 -0.000000 227 O 2 3.233314 3.233314 -0.466629 0.000000 228 O 2 3.234630 3.234630 -0.469261 0.000000 229 Cu 1 5.380995 5.380995 0.238011 -0.000000 230 Cu 1 5.385386 5.385386 0.229227 0.000000 231 Cu 1 5.379250 5.379250 0.241501 -0.000000 232 Cu 1 5.384401 5.384401 0.231197 0.000000 233 O 2 3.233069 3.233069 -0.466139 0.000000 234 O 2 3.234442 3.234442 -0.468884 0.000000 235 Cu 1 5.378447 5.378447 0.243107 0.000000 236 Cu 1 5.383338 5.383338 0.233323 0.000000 237 Cu 1 5.382277 5.382277 0.235445 -0.000000 238 Cu 1 5.383966 5.383966 0.232067 0.000000 239 O 2 3.232593 3.232593 -0.465185 0.000000 240 O 2 3.233780 3.233780 -0.467561 0.000000 241 Cu 1 5.381271 5.381271 0.237458 0.000000 242 Cu 1 5.382816 5.382816 0.234369 -0.000000 243 Cu 1 5.383153 5.383153 0.233693 -0.000000 244 Cu 1 5.385089 5.385089 0.229821 -0.000000 245 O 2 3.231527 3.231527 -0.463053 0.000000 246 O 2 3.234298 3.234298 -0.468596 0.000000 247 Cu 1 5.381798 5.381798 0.236404 0.000000 248 Cu 1 5.382609 5.382609 0.234782 -0.000000 249 Cu 1 5.381841 5.381841 0.236319 -0.000000 250 Cu 1 5.384832 5.384832 0.230335 -0.000000 251 O 2 3.233426 3.233426 -0.466852 0.000000 252 O 2 3.233368 3.233368 -0.466736 0.000000 253 Cu 1 5.385168 5.385168 0.229664 -0.000000 254 Cu 1 5.383375 5.383375 0.233250 -0.000000 255 Cu 1 5.378481 5.378481 0.243039 -0.000000 256 Cu 1 5.382550 5.382550 0.234899 0.000000 257 O 2 3.233234 3.233234 -0.466467 0.000000 258 O 2 3.234182 3.234182 -0.468363 0.000000 259 Cu 1 5.384353 5.384353 0.231294 -0.000000 260 Cu 1 5.384542 5.384542 0.230916 0.000000 261 Cu 1 5.379848 5.379848 0.240303 -0.000000 262 Cu 1 5.382377 5.382377 0.235246 -0.000000 263 O 2 3.233616 3.233616 -0.467232 0.000000 264 O 2 3.233938 3.233938 -0.467876 0.000000 265 Cu 1 5.383262 5.383262 0.233476 -0.000000 266 Cu 1 5.390569 5.390569 0.218863 0.000000 267 Cu 1 5.384586 5.384586 0.230828 -0.000000 268 Cu 1 5.377074 5.377074 0.245852 0.000000 269 O 2 3.231488 3.231488 -0.462976 0.000000 270 O 2 3.231490 3.231489 -0.462979 0.000000 271 Cu 1 5.384329 5.384329 0.231341 -0.000000 272 Cu 1 5.391262 5.391262 0.217475 -0.000000 273 Cu 1 5.385668 5.385668 0.228664 -0.000000 274 Cu 1 5.383140 5.383140 0.233719 -0.000000 275 O 2 3.231872 3.231872 -0.463744 0.000000 276 O 2 3.231306 3.231306 -0.462612 0.000000 277 Cu 1 5.386456 5.386456 0.227088 -0.000000 278 Cu 1 5.384331 5.384331 0.231339 0.000000 279 Cu 1 5.384583 5.384583 0.230834 -0.000000 280 Cu 1 5.380430 5.380430 0.239139 -0.000000 281 O 2 3.231880 3.231880 -0.463760 0.000000 282 O 2 3.231776 3.231776 -0.463552 0.000000 283 Cu 1 5.383527 5.383527 0.232946 -0.000000 284 Cu 1 5.389285 5.389285 0.221431 0.000000 285 Cu 1 5.384720 5.384720 0.230560 -0.000000 286 Cu 1 5.379868 5.379868 0.240263 -0.000000 287 O 2 3.232788 3.232788 -0.465575 0.000000 288 O 2 3.232452 3.232452 -0.464905 0.000000 289 Cu 1 5.380998 5.380998 0.238003 -0.000000 290 Cu 1 5.382629 5.382629 0.234741 -0.000000 291 Cu 1 5.387647 5.387647 0.224706 -0.000000 292 Cu 1 5.383957 5.383957 0.232086 -0.000000 293 O 2 3.231571 3.231571 -0.463143 0.000000 294 O 2 3.233231 3.233231 -0.466463 0.000000 295 Cu 1 5.382904 5.382904 0.234191 -0.000000 296 Cu 1 5.384461 5.384461 0.231078 -0.000000 297 Cu 1 5.384719 5.384719 0.230561 -0.000000 298 Cu 1 5.383781 5.383781 0.232438 -0.000000 299 O 2 3.232995 3.232995 -0.465991 0.000000 300 O 2 3.234719 3.234719 -0.469439 -0.000000 301 Cu 1 5.383140 5.383140 0.233719 -0.000000 302 Cu 1 5.384530 5.384530 0.230940 -0.000000 303 Cu 1 5.381968 5.381968 0.236064 -0.000000 304 Cu 1 5.381432 5.381432 0.237135 -0.000000 305 O 2 3.232533 3.232533 -0.465066 0.000000 306 O 2 3.234089 3.234089 -0.468178 0.000000 307 Cu 1 5.381123 5.381123 0.237754 -0.000000 308 Cu 1 5.386048 5.386048 0.227905 -0.000000 309 Cu 1 5.386105 5.386106 0.227789 -0.000000 310 Cu 1 5.382775 5.382775 0.234450 -0.000000 311 O 2 3.232671 3.232671 -0.465342 0.000000 312 O 2 3.234338 3.234338 -0.468676 -0.000000 313 Cu 1 5.385201 5.385201 0.229597 -0.000000 314 Cu 1 5.383527 5.383527 0.232946 -0.000000 315 Cu 1 5.383073 5.383073 0.233853 -0.000000 316 Cu 1 5.385753 5.385753 0.228495 -0.000000 317 O 2 3.234306 3.234306 -0.468611 0.000000 318 O 2 3.233568 3.233568 -0.467135 0.000000 319 Cu 1 5.385047 5.385047 0.229907 -0.000000 320 Cu 1 5.383416 5.383416 0.233168 -0.000000 321 Cu 1 5.379309 5.379309 0.241383 -0.000000 322 Cu 1 5.381365 5.381365 0.237270 -0.000000 323 O 2 3.233787 3.233787 -0.467573 0.000000 324 O 2 3.233794 3.233794 -0.467589 0.000000 325 Cu 1 5.384542 5.384542 0.230916 -0.000000 326 Cu 1 5.384944 5.384944 0.230112 -0.000000 327 Cu 1 5.379320 5.379320 0.241360 -0.000000 328 Cu 1 5.383262 5.383262 0.233476 -0.000000 329 O 2 3.234543 3.234543 -0.469085 0.000000 330 O 2 3.232793 3.232793 -0.465586 0.000000 331 Cu 1 5.384828 5.384828 0.230344 -0.000000 332 Cu 1 5.385622 5.385622 0.228756 -0.000000 333 Cu 1 5.383092 5.383092 0.233816 -0.000000 334 Cu 1 5.381998 5.381998 0.236003 -0.000000 335 O 2 3.232786 3.232786 -0.465572 0.000000 336 O 2 3.232970 3.232970 -0.465940 0.000000 337 Cu 1 5.384805 5.384805 0.230391 -0.000000 338 Cu 1 5.382576 5.382576 0.234849 0.000000 339 Cu 1 5.379856 5.379856 0.240288 -0.000000 340 Cu 1 5.382585 5.382585 0.234830 -0.000000 341 O 2 3.233336 3.233336 -0.466672 0.000000 342 O 2 3.233098 3.233098 -0.466196 0.000000 343 Cu 1 5.383547 5.383547 0.232906 -0.000000 344 Cu 1 5.383040 5.383040 0.233921 0.000000 345 Cu 1 5.382799 5.382799 0.234401 0.000000 346 Cu 1 5.380802 5.380802 0.238397 -0.000000 347 O 2 3.233954 3.233954 -0.467907 0.000000 348 O 2 3.233135 3.233135 -0.466271 0.000000 349 Cu 1 5.382325 5.382325 0.235349 -0.000000 350 Cu 1 5.381512 5.381512 0.236977 0.000000 351 Cu 1 5.379908 5.379908 0.240184 -0.000000 352 Cu 1 5.382273 5.382273 0.235453 -0.000000 353 O 2 3.234841 3.234841 -0.469681 0.000000 354 O 2 3.232846 3.232846 -0.465692 0.000000 355 Cu 1 5.384979 5.384979 0.230043 -0.000000 356 Cu 1 5.384464 5.384464 0.231071 -0.000000 357 Cu 1 5.378513 5.378513 0.242974 -0.000000 358 Cu 1 5.384481 5.384481 0.231038 -0.000000 359 O 2 3.233772 3.233772 -0.467544 0.000000 360 O 2 3.234194 3.234194 -0.468388 0.000000 361 Cu 1 5.381101 5.381101 0.237797 -0.000000 362 Cu 1 5.385819 5.385819 0.228362 0.000000 363 Cu 1 5.384638 5.384638 0.230723 -0.000000 364 Cu 1 5.379665 5.379665 0.240669 -0.000000 365 O 2 3.233205 3.233205 -0.466410 0.000000 366 O 2 3.232287 3.232287 -0.464575 0.000000 367 Cu 1 5.380811 5.380811 0.238377 -0.000000 368 Cu 1 5.384976 5.384975 0.230049 0.000000 369 Cu 1 5.384049 5.384049 0.231902 0.000000 370 Cu 1 5.378121 5.378121 0.243759 -0.000000 371 O 2 3.234143 3.234143 -0.468287 0.000000 372 O 2 3.233103 3.233103 -0.466205 0.000000 373 Cu 1 5.378704 5.378704 0.242591 -0.000000 374 Cu 1 5.384514 5.384514 0.230972 0.000000 375 Cu 1 5.383655 5.383655 0.232689 -0.000000 376 Cu 1 5.380347 5.380348 0.239305 -0.000000 377 O 2 3.233423 3.233423 -0.466847 0.000000 378 O 2 3.232444 3.232444 -0.464888 0.000000 379 Cu 1 5.381759 5.381759 0.236483 -0.000000 380 Cu 1 5.383362 5.383361 0.233277 0.000000 381 Cu 1 5.382620 5.382620 0.234760 -0.000000 382 Cu 1 5.379074 5.379074 0.241851 -0.000000 383 O 2 3.233918 3.233918 -0.467837 0.000000 384 O 2 3.231309 3.231309 -0.462618 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.688 5.688 0.000 -0.375 2 Cu 1 11.000 5.689 5.689 -0.000 -0.379 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.623 2.623 0.000 0.755 6 O 2 6.000 2.623 2.623 0.000 0.754 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.689 5.689 -0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.688 5.688 0.000 -0.375 11 O 2 6.000 2.623 2.623 0.000 0.754 12 O 2 6.000 2.623 2.623 0.000 0.754 13 Cu 1 11.000 5.689 5.689 0.000 -0.377 14 Cu 1 11.000 5.689 5.689 -0.000 -0.378 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.623 2.623 0.000 0.754 18 O 2 6.000 2.623 2.623 0.000 0.754 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.690 5.690 -0.000 -0.381 21 Cu 1 11.000 5.688 5.688 0.000 -0.376 22 Cu 1 11.000 5.689 5.689 0.000 -0.377 23 O 2 6.000 2.623 2.623 0.000 0.754 24 O 2 6.000 2.623 2.623 0.000 0.754 25 Cu 1 11.000 5.690 5.690 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.378 28 Cu 1 11.000 5.687 5.687 0.000 -0.374 29 O 2 6.000 2.623 2.623 -0.000 0.753 30 O 2 6.000 2.623 2.623 0.000 0.755 31 Cu 1 11.000 5.689 5.689 -0.000 -0.377 32 Cu 1 11.000 5.689 5.689 -0.000 -0.378 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.688 5.688 -0.000 -0.376 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 0.000 0.754 37 Cu 1 11.000 5.688 5.688 0.000 -0.377 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.688 5.688 0.000 -0.375 40 Cu 1 11.000 5.689 5.689 -0.000 -0.378 41 O 2 6.000 2.623 2.623 0.000 0.755 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.379 44 Cu 1 11.000 5.689 5.689 -0.000 -0.379 45 Cu 1 11.000 5.689 5.689 -0.000 -0.377 46 Cu 1 11.000 5.689 5.689 -0.000 -0.379 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.754 49 Cu 1 11.000 5.690 5.690 -0.000 -0.380 50 Cu 1 11.000 5.688 5.688 -0.000 -0.377 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.377 53 O 2 6.000 2.623 2.623 0.000 0.755 54 O 2 6.000 2.623 2.623 -0.000 0.753 55 Cu 1 11.000 5.690 5.690 -0.000 -0.379 56 Cu 1 11.000 5.689 5.689 -0.000 -0.377 57 Cu 1 11.000 5.689 5.689 -0.000 -0.377 58 Cu 1 11.000 5.690 5.690 -0.000 -0.379 59 O 2 6.000 2.623 2.623 -0.000 0.754 60 O 2 6.000 2.623 2.623 -0.000 0.753 61 Cu 1 11.000 5.690 5.690 -0.000 -0.379 62 Cu 1 11.000 5.689 5.689 -0.000 -0.378 63 Cu 1 11.000 5.689 5.689 -0.000 -0.378 64 Cu 1 11.000 5.689 5.689 -0.000 -0.379 65 O 2 6.000 2.623 2.623 -0.000 0.753 66 O 2 6.000 2.623 2.623 -0.000 0.754 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.688 5.688 -0.000 -0.377 69 Cu 1 11.000 5.687 5.687 0.000 -0.374 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.623 2.623 -0.000 0.754 72 O 2 6.000 2.622 2.622 0.000 0.755 73 Cu 1 11.000 5.689 5.689 0.000 -0.377 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.623 2.623 0.000 0.754 78 O 2 6.000 2.623 2.623 0.000 0.754 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.379 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.623 2.623 0.000 0.754 84 O 2 6.000 2.623 2.623 -0.000 0.753 85 Cu 1 11.000 5.688 5.688 0.000 -0.377 86 Cu 1 11.000 5.687 5.687 0.000 -0.375 87 Cu 1 11.000 5.689 5.689 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.623 2.623 0.000 0.753 90 O 2 6.000 2.623 2.623 0.000 0.754 91 Cu 1 11.000 5.688 5.688 -0.000 -0.377 92 Cu 1 11.000 5.687 5.687 0.000 -0.373 93 Cu 1 11.000 5.688 5.688 -0.000 -0.376 94 Cu 1 11.000 5.688 5.688 0.000 -0.376 95 O 2 6.000 2.623 2.623 0.000 0.754 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.688 5.688 0.000 -0.376 98 Cu 1 11.000 5.687 5.687 0.000 -0.373 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.688 5.688 -0.000 -0.377 101 O 2 6.000 2.623 2.623 0.000 0.755 102 O 2 6.000 2.623 2.623 0.000 0.754 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.689 5.689 0.000 -0.377 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.688 5.688 -0.000 -0.377 113 O 2 6.000 2.623 2.623 0.000 0.754 114 O 2 6.000 2.623 2.623 -0.000 0.755 115 Cu 1 11.000 5.689 5.689 -0.000 -0.378 116 Cu 1 11.000 5.688 5.688 -0.000 -0.376 117 Cu 1 11.000 5.688 5.688 0.000 -0.376 118 Cu 1 11.000 5.689 5.689 -0.000 -0.378 119 O 2 6.000 2.623 2.623 0.000 0.754 120 O 2 6.000 2.623 2.623 0.000 0.754 121 Cu 1 11.000 5.689 5.689 0.000 -0.377 122 Cu 1 11.000 5.688 5.688 0.000 -0.377 123 Cu 1 11.000 5.688 5.688 0.000 -0.377 124 Cu 1 11.000 5.685 5.685 0.000 -0.370 125 O 2 6.000 2.623 2.623 -0.000 0.754 126 O 2 6.000 2.623 2.623 0.000 0.755 127 Cu 1 11.000 5.688 5.688 -0.000 -0.376 128 Cu 1 11.000 5.689 5.689 -0.000 -0.379 129 Cu 1 11.000 5.689 5.689 -0.000 -0.377 130 Cu 1 11.000 5.688 5.688 -0.000 -0.377 131 O 2 6.000 2.623 2.623 0.000 0.754 132 O 2 6.000 2.623 2.623 -0.000 0.754 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.688 5.688 0.000 -0.377 136 Cu 1 11.000 5.688 5.688 0.000 -0.377 137 O 2 6.000 2.623 2.623 -0.000 0.753 138 O 2 6.000 2.623 2.623 0.000 0.755 139 Cu 1 11.000 5.688 5.688 0.000 -0.377 140 Cu 1 11.000 5.688 5.688 0.000 -0.376 141 Cu 1 11.000 5.687 5.687 0.000 -0.375 142 Cu 1 11.000 5.688 5.688 -0.000 -0.376 143 O 2 6.000 2.623 2.623 0.000 0.753 144 O 2 6.000 2.623 2.623 0.000 0.755 145 Cu 1 11.000 5.689 5.689 0.000 -0.378 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.373 149 O 2 6.000 2.623 2.623 0.000 0.754 150 O 2 6.000 2.623 2.623 0.000 0.755 151 Cu 1 11.000 5.688 5.688 0.000 -0.376 152 Cu 1 11.000 5.687 5.687 0.000 -0.375 153 Cu 1 11.000 5.689 5.689 0.000 -0.378 154 Cu 1 11.000 5.689 5.689 -0.000 -0.378 155 O 2 6.000 2.624 2.624 -0.000 0.753 156 O 2 6.000 2.623 2.623 0.000 0.754 157 Cu 1 11.000 5.688 5.688 -0.000 -0.375 158 Cu 1 11.000 5.689 5.689 -0.000 -0.378 159 Cu 1 11.000 5.688 5.688 0.000 -0.375 160 Cu 1 11.000 5.690 5.690 -0.000 -0.379 161 O 2 6.000 2.623 2.623 -0.000 0.754 162 O 2 6.000 2.623 2.623 0.000 0.753 163 Cu 1 11.000 5.688 5.688 0.000 -0.377 164 Cu 1 11.000 5.688 5.688 -0.000 -0.377 165 Cu 1 11.000 5.687 5.687 0.000 -0.373 166 Cu 1 11.000 5.688 5.688 -0.000 -0.375 167 O 2 6.000 2.623 2.623 0.000 0.753 168 O 2 6.000 2.623 2.623 0.000 0.754 169 Cu 1 11.000 5.689 5.689 0.000 -0.377 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.623 2.623 0.000 0.754 174 O 2 6.000 2.623 2.623 0.000 0.754 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.690 5.690 -0.000 -0.380 177 Cu 1 11.000 5.690 5.690 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.379 179 O 2 6.000 2.623 2.623 -0.000 0.754 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.379 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.690 5.690 -0.000 -0.379 185 O 2 6.000 2.623 2.623 -0.000 0.754 186 O 2 6.000 2.623 2.623 -0.000 0.754 187 Cu 1 11.000 5.689 5.689 -0.000 -0.378 188 Cu 1 11.000 5.687 5.687 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.374 190 Cu 1 11.000 5.689 5.689 -0.000 -0.379 191 O 2 6.000 2.623 2.623 -0.000 0.754 192 O 2 6.000 2.623 2.623 0.000 0.754 193 Cu 1 11.000 5.689 5.689 0.000 -0.378 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 -0.000 -0.379 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.690 5.690 -0.000 -0.379 201 Cu 1 11.000 5.689 5.689 -0.000 -0.377 202 Cu 1 11.000 5.689 5.689 0.000 -0.377 203 O 2 6.000 2.622 2.622 0.000 0.755 204 O 2 6.000 2.623 2.623 0.000 0.754 205 Cu 1 11.000 5.690 5.690 -0.000 -0.380 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.379 209 O 2 6.000 2.623 2.623 0.000 0.755 210 O 2 6.000 2.623 2.623 0.000 0.754 211 Cu 1 11.000 5.689 5.689 -0.000 -0.379 212 Cu 1 11.000 5.686 5.686 0.000 -0.371 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.376 215 O 2 6.000 2.623 2.623 0.000 0.754 216 O 2 6.000 2.623 2.623 0.000 0.755 217 Cu 1 11.000 5.689 5.689 0.000 -0.377 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.689 5.689 -0.000 -0.378 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.623 2.623 0.000 0.753 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.689 5.689 0.000 -0.377 227 O 2 6.000 2.623 2.623 0.000 0.754 228 O 2 6.000 2.623 2.623 0.000 0.753 229 Cu 1 11.000 5.689 5.689 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.687 5.687 0.000 -0.375 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.754 234 O 2 6.000 2.623 2.623 0.000 0.753 235 Cu 1 11.000 5.687 5.687 0.000 -0.375 236 Cu 1 11.000 5.688 5.688 0.000 -0.375 237 Cu 1 11.000 5.688 5.688 0.000 -0.376 238 Cu 1 11.000 5.688 5.688 0.000 -0.376 239 O 2 6.000 2.623 2.623 0.000 0.754 240 O 2 6.000 2.623 2.623 0.000 0.754 241 Cu 1 11.000 5.688 5.688 0.000 -0.377 242 Cu 1 11.000 5.690 5.690 -0.000 -0.380 243 Cu 1 11.000 5.689 5.689 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.755 246 O 2 6.000 2.623 2.623 0.000 0.753 247 Cu 1 11.000 5.689 5.689 -0.000 -0.377 248 Cu 1 11.000 5.689 5.689 -0.000 -0.379 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.690 5.690 -0.000 -0.379 251 O 2 6.000 2.623 2.623 0.000 0.754 252 O 2 6.000 2.623 2.623 0.000 0.754 253 Cu 1 11.000 5.689 5.689 -0.000 -0.378 254 Cu 1 11.000 5.689 5.689 -0.000 -0.379 255 Cu 1 11.000 5.687 5.687 0.000 -0.375 256 Cu 1 11.000 5.689 5.689 -0.000 -0.377 257 O 2 6.000 2.623 2.623 0.000 0.755 258 O 2 6.000 2.623 2.623 -0.000 0.754 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.376 263 O 2 6.000 2.623 2.623 -0.000 0.754 264 O 2 6.000 2.623 2.623 -0.000 0.754 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.686 5.686 0.000 -0.373 269 O 2 6.000 2.623 2.623 0.000 0.755 270 O 2 6.000 2.623 2.623 0.000 0.755 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.754 277 Cu 1 11.000 5.690 5.690 -0.000 -0.380 278 Cu 1 11.000 5.688 5.688 0.000 -0.376 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.623 2.623 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.687 5.687 -0.000 -0.374 285 Cu 1 11.000 5.689 5.689 -0.000 -0.379 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.623 2.623 0.000 0.755 288 O 2 6.000 2.623 2.623 -0.000 0.754 289 Cu 1 11.000 5.688 5.688 0.000 -0.376 290 Cu 1 11.000 5.688 5.688 0.000 -0.375 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.690 5.690 -0.000 -0.379 293 O 2 6.000 2.623 2.623 0.000 0.754 294 O 2 6.000 2.623 2.623 0.000 0.754 295 Cu 1 11.000 5.689 5.689 -0.000 -0.379 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.690 5.690 -0.000 -0.379 298 Cu 1 11.000 5.690 5.690 -0.000 -0.380 299 O 2 6.000 2.623 2.623 0.000 0.754 300 O 2 6.000 2.623 2.623 -0.000 0.754 301 Cu 1 11.000 5.690 5.690 -0.000 -0.380 302 Cu 1 11.000 5.688 5.688 -0.000 -0.375 303 Cu 1 11.000 5.689 5.689 -0.000 -0.378 304 Cu 1 11.000 5.688 5.688 -0.000 -0.377 305 O 2 6.000 2.623 2.623 0.000 0.754 306 O 2 6.000 2.623 2.623 -0.000 0.754 307 Cu 1 11.000 5.688 5.688 -0.000 -0.377 308 Cu 1 11.000 5.689 5.689 -0.000 -0.379 309 Cu 1 11.000 5.690 5.690 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.623 2.623 0.000 0.754 312 O 2 6.000 2.623 2.623 -0.000 0.754 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.689 5.689 -0.000 -0.379 315 Cu 1 11.000 5.689 5.689 -0.000 -0.379 316 Cu 1 11.000 5.690 5.690 -0.000 -0.380 317 O 2 6.000 2.623 2.623 -0.000 0.754 318 O 2 6.000 2.623 2.623 -0.000 0.754 319 Cu 1 11.000 5.689 5.689 -0.000 -0.377 320 Cu 1 11.000 5.689 5.689 -0.000 -0.379 321 Cu 1 11.000 5.687 5.687 0.000 -0.375 322 Cu 1 11.000 5.689 5.689 -0.000 -0.377 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.689 5.689 -0.000 -0.378 326 Cu 1 11.000 5.688 5.688 0.000 -0.377 327 Cu 1 11.000 5.687 5.687 -0.000 -0.374 328 Cu 1 11.000 5.688 5.688 -0.000 -0.377 329 O 2 6.000 2.623 2.623 -0.000 0.754 330 O 2 6.000 2.623 2.623 -0.000 0.755 331 Cu 1 11.000 5.688 5.688 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 0.000 -0.377 333 Cu 1 11.000 5.689 5.689 -0.000 -0.379 334 Cu 1 11.000 5.689 5.689 -0.000 -0.377 335 O 2 6.000 2.622 2.622 -0.000 0.755 336 O 2 6.000 2.623 2.623 -0.000 0.754 337 Cu 1 11.000 5.688 5.688 0.000 -0.376 338 Cu 1 11.000 5.689 5.689 0.000 -0.377 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.623 2.623 0.000 0.755 342 O 2 6.000 2.623 2.623 0.000 0.754 343 Cu 1 11.000 5.687 5.687 0.000 -0.375 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.689 5.689 -0.000 -0.377 346 Cu 1 11.000 5.687 5.687 0.000 -0.374 347 O 2 6.000 2.623 2.623 0.000 0.754 348 O 2 6.000 2.623 2.623 0.000 0.754 349 Cu 1 11.000 5.688 5.688 0.000 -0.376 350 Cu 1 11.000 5.686 5.686 0.000 -0.371 351 Cu 1 11.000 5.687 5.687 -0.000 -0.374 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.623 2.623 -0.000 0.754 354 O 2 6.000 2.622 2.622 0.000 0.755 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.379 357 Cu 1 11.000 5.689 5.689 -0.000 -0.377 358 Cu 1 11.000 5.690 5.690 -0.000 -0.380 359 O 2 6.000 2.623 2.623 0.000 0.754 360 O 2 6.000 2.623 2.623 -0.000 0.754 361 Cu 1 11.000 5.688 5.688 0.000 -0.375 362 Cu 1 11.000 5.688 5.688 -0.000 -0.376 363 Cu 1 11.000 5.688 5.688 -0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.374 365 O 2 6.000 2.623 2.623 0.000 0.755 366 O 2 6.000 2.623 2.623 0.000 0.754 367 Cu 1 11.000 5.688 5.688 -0.000 -0.377 368 Cu 1 11.000 5.687 5.687 0.000 -0.374 369 Cu 1 11.000 5.687 5.687 0.000 -0.375 370 Cu 1 11.000 5.687 5.687 0.000 -0.374 371 O 2 6.000 2.623 2.623 0.000 0.753 372 O 2 6.000 2.623 2.623 0.000 0.754 373 Cu 1 11.000 5.687 5.687 0.000 -0.374 374 Cu 1 11.000 5.685 5.685 0.000 -0.371 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.688 5.688 0.000 -0.376 377 O 2 6.000 2.623 2.623 0.000 0.754 378 O 2 6.000 2.623 2.623 0.000 0.755 379 Cu 1 11.000 5.688 5.688 0.000 -0.376 380 Cu 1 11.000 5.684 5.684 0.000 -0.368 381 Cu 1 11.000 5.688 5.688 -0.000 -0.376 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.623 2.623 0.000 0.754 384 O 2 6.000 2.622 2.622 0.000 0.755 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.725 380 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.725 98 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.725 374 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.725 380 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.615686431414360 -------- Informations at step = 7 ------------ Optimization Method = BFGS Total Energy = -14340.6156864314 Internal Pressure [bar] = -2160.7142807680 Real energy change = -0.0282493872 Predicted change in energy = -0.0000923558 Scaling factor = 0.0000000000 Step size = 0.0028135752 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1933.237 Convergence check : Max. step size = 0.0028135752 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0006403556 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0082604390 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0005219235 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -2260.7142807680 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 8 -------------------------- CELL| Volume [angstrom^3]: 4816.500 CELL| Vector a [angstrom]: 16.885 0.000 0.000 |a| = 16.885 CELL| Vector b [angstrom]: -0.006 16.891 0.000 |b| = 16.891 CELL| Vector c [angstrom]: 0.005 0.002 16.888 |c| = 16.888 CELL| Angle (b,c), alpha [degree]: 89.995 CELL| Angle (a,c), beta [degree]: 89.982 CELL| Angle (a,b), gamma [degree]: 90.019 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409238 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413206 PW_GRID| Information for grid number 37 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3225E-02 Volume (a.u.^3) 32503.3526 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 38 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1881E-01 Volume (a.u.^3) 32503.3526 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 39 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8708E-01 Volume (a.u.^3) 32503.3526 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 40 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5079 Volume (a.u.^3) 32503.3526 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 37 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 38 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 39 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 40 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.2 0.00004334 -14340.6531393551 -1.43E+04 2 OT LS 0.32E-01 5.7 -14340.6421370176 3 OT CG 0.32E-01 12.9 0.00003916 -14340.6511573592 1.98E-03 4 OT LS 0.65E-02 5.7 -14340.6491055030 5 OT CG 0.65E-02 12.9 0.00003843 -14340.6507508919 4.06E-04 6 OT LS 0.13E-02 5.6 -14340.6503428366 7 OT CG 0.13E-02 12.8 0.00003828 -14340.6506687434 8.21E-05 8 OT LS 0.27E-03 5.6 -14340.6505865386 9 OT CG 0.27E-03 13.0 0.00003826 -14340.6506521419 1.66E-05 10 OT LS 0.54E-04 5.5 -14340.6506355382 11 OT CG 0.54E-04 13.1 0.00003825 -14340.6506487866 3.36E-06 12 OT LS 0.11E-04 5.6 -14340.6506454312 13 OT CG 0.11E-04 13.0 0.00003825 -14340.6506481085 6.78E-07 14 OT LS 0.22E-05 5.5 -14340.6506474303 15 OT CG 0.22E-05 12.9 0.00003825 -14340.6506479714 1.37E-07 16 OT LS 0.44E-06 5.5 -14340.6506478343 17 OT CG 0.44E-06 12.9 0.00003825 -14340.6506479437 2.77E-08 18 OT LS 0.90E-07 5.6 -14340.6506479160 19 OT CG 0.90E-07 12.9 0.00003825 -14340.6506479381 5.60E-09 20 OT LS 0.18E-07 5.6 -14340.6506479325 21 OT CG 0.18E-07 13.2 0.00003825 -14340.6506479370 1.14E-09 22 OT LS 0.37E-08 7.1 -14340.6506479358 23 OT CG 0.37E-08 14.9 0.00003825 -14340.6506479367 2.27E-10 24 OT LS 0.74E-09 5.6 -14340.6506479365 25 OT CG 0.74E-09 12.8 0.00003825 -14340.6506479367 4.55E-11 26 OT LS 0.15E-09 5.6 -14340.6506479367 27 OT CG 0.15E-09 13.0 0.00003825 -14340.6506479367 9.09E-12 28 OT LS 0.30E-09 5.6 -14340.6506479367 29 OT CG 0.30E-09 12.8 0.00003825 -14340.6506479367 2.18E-11 30 OT LS 0.64E-10 5.6 -14340.6506479367 31 OT CG 0.64E-10 12.9 0.00003825 -14340.6506479367 1.82E-12 32 OT LS 0.13E-09 5.6 -14340.6506479367 33 OT CG 0.13E-09 12.8 0.00003825 -14340.6506479367 7.28E-12 34 OT LS 0.26E-09 5.5 -14340.6506479367 35 OT CG 0.26E-09 12.8 0.00003825 -14340.6506479366 1.82E-11 36 OT LS 0.54E-10 5.5 -14340.6506479366 37 OT CG 0.54E-10 12.9 0.00003825 -14340.6506479366 1.82E-12 38 OT LS 0.11E-09 5.6 -14340.6506479366 39 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479366 7.28E-12 40 OT LS 0.22E-09 6.9 -14340.6506479366 41 OT CG 0.22E-09 12.9 0.00003825 -14340.6506479366 1.46E-11 42 OT LS 0.46E-10 5.6 -14340.6506479366 43 OT CG 0.46E-10 12.8 0.00003825 -14340.6506479366 1.82E-12 44 OT LS 0.91E-10 5.6 -14340.6506479366 45 OT CG 0.91E-10 12.8 0.00003825 -14340.6506479366 3.64E-12 46 OT LS 0.18E-09 5.5 -14340.6506479366 47 OT CG 0.18E-09 13.0 0.00003825 -14340.6506479366 1.27E-11 48 OT LS 0.37E-09 5.5 -14340.6506479366 49 OT CG 0.37E-09 12.8 0.00003825 -14340.6506479366 2.36E-11 50 OT LS 0.74E-10 5.6 -14340.6506479366 51 OT CG 0.74E-10 12.9 0.00003825 -14340.6506479366 5.46E-12 52 OT LS 0.15E-09 5.5 -14340.6506479366 53 OT CG 0.15E-09 14.4 0.00003825 -14340.6506479366 5.46E-12 54 OT LS 0.30E-09 5.5 -14340.6506479366 55 OT CG 0.30E-09 12.8 0.00003825 -14340.6506479365 2.36E-11 56 OT LS 0.64E-10 7.1 -14340.6506479365 57 OT CG 0.64E-10 12.9 0.00003825 -14340.6506479365 1.82E-12 58 OT LS 0.13E-09 5.5 -14340.6506479365 59 OT CG 0.13E-09 12.8 0.00003825 -14340.6506479365 7.28E-12 60 OT LS 0.25E-09 5.7 -14340.6506479365 61 OT CG 0.25E-09 13.0 0.00003825 -14340.6506479365 1.46E-11 62 OT LS 0.47E-10 5.6 -14340.6506479365 63 OT CG 0.47E-10 12.9 0.00003825 -14340.6506479365 5.46E-12 64 OT LS 0.94E-10 5.5 -14340.6506479365 65 OT CG 0.94E-10 12.8 0.00003825 -14340.6506479365 3.64E-12 66 OT LS 0.19E-09 5.5 -14340.6506479365 67 OT CG 0.19E-09 12.8 0.00003825 -14340.6506479365 1.46E-11 68 OT LS 0.38E-09 5.6 -14340.6506479365 69 OT CG 0.38E-09 12.8 0.00003825 -14340.6506479365 2.36E-11 70 OT LS 0.78E-10 5.7 -14340.6506479365 71 OT CG 0.78E-10 12.9 0.00003825 -14340.6506479365 3.64E-12 72 OT LS 0.16E-09 5.5 -14340.6506479365 73 OT CG 0.16E-09 12.8 0.00003825 -14340.6506479365 1.09E-11 74 OT LS 0.31E-09 5.5 -14340.6506479365 75 OT CG 0.31E-09 12.8 0.00003825 -14340.6506479364 1.64E-11 76 OT LS 0.57E-10 7.1 -14340.6506479364 77 OT CG 0.57E-10 13.0 0.00003825 -14340.6506479364 5.46E-12 78 OT LS 0.11E-09 5.6 -14340.6506479364 79 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479364 9.09E-12 80 OT LS 0.23E-09 5.6 -14340.6506479364 81 OT CG 0.23E-09 12.8 0.00003825 -14340.6506479364 1.27E-11 82 OT LS 0.51E-10 5.5 -14340.6506479364 83 OT CG 0.51E-10 12.8 0.00003825 -14340.6506479364 5.46E-12 84 OT LS 0.10E-09 7.7 -14340.6506479364 85 OT CG 0.10E-09 14.3 0.00003825 -14340.6506479364 1.82E-12 86 OT LS 0.20E-09 5.6 -14340.6506479364 87 OT CG 0.20E-09 12.9 0.00003825 -14340.6506479364 1.46E-11 88 OT LS 0.41E-09 5.5 -14340.6506479364 89 OT CG 0.41E-09 13.0 0.00003825 -14340.6506479364 2.73E-11 90 OT LS 0.87E-10 5.5 -14340.6506479363 91 OT CG 0.87E-10 12.8 0.00003825 -14340.6506479364 3.64E-12 92 OT LS 0.17E-09 5.5 -14340.6506479364 93 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479364 9.09E-12 94 OT LS 0.35E-09 5.6 -14340.6506479363 95 OT CG 0.35E-09 12.8 0.00003825 -14340.6506479363 2.36E-11 96 OT LS 0.74E-10 5.6 -14340.6506479363 97 OT CG 0.74E-10 13.1 0.00003825 -14340.6506479363 3.64E-12 98 OT LS 0.15E-09 5.5 -14340.6506479363 99 OT CG 0.15E-09 13.0 0.00003825 -14340.6506479363 9.09E-12 100 OT LS 0.29E-09 5.5 -14340.6506479363 101 OT CG 0.29E-09 12.9 0.00003825 -14340.6506479363 1.82E-11 102 OT LS 0.59E-10 5.6 -14340.6506479363 103 OT CG 0.59E-10 12.8 0.00003825 -14340.6506479363 5.46E-12 104 OT LS 0.12E-09 7.3 -14340.6506479363 105 OT CG 0.12E-09 13.0 0.00003825 -14340.6506479363 7.28E-12 106 OT LS 0.24E-09 5.5 -14340.6506479363 107 OT CG 0.24E-09 13.0 0.00003825 -14340.6506479363 1.27E-11 108 OT LS 0.47E-10 6.9 -14340.6506479363 109 OT CG 0.47E-10 12.8 0.00003825 -14340.6506479363 3.64E-12 110 OT LS 0.93E-10 5.5 -14340.6506479363 111 OT CG 0.93E-10 12.9 0.00003825 -14340.6506479363 3.64E-12 112 OT LS 0.19E-09 5.5 -14340.6506479363 113 OT CG 0.19E-09 12.8 0.00003825 -14340.6506479362 1.64E-11 114 OT LS 0.45E-10 5.5 -14340.6506479362 115 OT CG 0.45E-10 12.9 0.00003825 -14340.6506479362 0.00E+00 116 OT LS 0.90E-10 5.7 -14340.6506479362 117 OT CG 0.90E-10 12.9 0.00003825 -14340.6506479362 5.46E-12 118 OT LS 0.18E-09 5.6 -14340.6506479362 119 OT CG 0.18E-09 12.8 0.00003825 -14340.6506479362 9.09E-12 120 OT LS 0.36E-09 5.5 -14340.6506479362 121 OT CG 0.36E-09 12.8 0.00003825 -14340.6506479362 2.36E-11 122 OT LS 0.68E-10 5.5 -14340.6506479362 123 OT CG 0.68E-10 12.8 0.00003825 -14340.6506479362 5.46E-12 124 OT LS 0.14E-09 5.5 -14340.6506479362 125 OT CG 0.14E-09 12.9 0.00003825 -14340.6506479362 7.28E-12 126 OT LS 0.27E-09 5.6 -14340.6506479362 127 OT CG 0.27E-09 12.9 0.00003825 -14340.6506479362 1.82E-11 128 OT LS 0.57E-10 5.6 -14340.6506479362 129 OT CG 0.57E-10 12.8 0.00003825 -14340.6506479362 3.64E-12 130 OT LS 0.11E-09 5.6 -14340.6506479362 131 OT CG 0.11E-09 12.8 0.00003825 -14340.6506479362 5.46E-12 132 OT LS 0.23E-09 5.5 -14340.6506479362 133 OT CG 0.23E-09 12.8 0.00003825 -14340.6506479362 1.27E-11 134 OT LS 0.43E-10 5.5 -14340.6506479361 135 OT CG 0.43E-10 13.1 0.00003825 -14340.6506479362 5.46E-12 136 OT LS 0.86E-10 5.6 -14340.6506479362 137 OT CG 0.86E-10 13.0 0.00003825 -14340.6506479361 3.64E-12 138 OT LS 0.17E-09 5.6 -14340.6506479361 139 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479361 1.27E-11 140 OT LS 0.34E-09 5.5 -14340.6506479361 141 OT CG 0.34E-09 12.8 0.00003825 -14340.6506479361 2.18E-11 142 OT LS 0.69E-10 5.6 -14340.6506479361 143 OT CG 0.69E-10 12.9 0.00003825 -14340.6506479361 3.64E-12 144 OT LS 0.14E-09 5.6 -14340.6506479361 145 OT CG 0.14E-09 12.9 0.00003825 -14340.6506479361 9.09E-12 146 OT LS 0.28E-09 5.5 -14340.6506479361 147 OT CG 0.28E-09 13.0 0.00003825 -14340.6506479361 2.00E-11 148 OT LS 0.68E-10 5.6 -14340.6506479361 149 OT CG 0.68E-10 12.8 0.00003825 -14340.6506479361 -1.82E-12 150 OT LS 0.14E-09 5.9 -14340.6506479361 151 OT CG 0.14E-09 14.8 0.00003825 -14340.6506479361 9.09E-12 152 OT LS 0.27E-09 5.6 -14340.6506479361 153 OT CG 0.27E-09 12.8 0.00003825 -14340.6506479361 1.82E-11 154 OT LS 0.54E-10 5.5 -14340.6506479360 155 OT CG 0.54E-10 13.0 0.00003825 -14340.6506479361 5.46E-12 156 OT LS 0.11E-09 5.5 -14340.6506479361 157 OT CG 0.11E-09 12.9 0.00003825 -14340.6506479360 5.46E-12 158 OT LS 0.22E-09 5.6 -14340.6506479360 159 OT CG 0.22E-09 12.8 0.00003825 -14340.6506479360 1.27E-11 160 OT LS 0.43E-09 5.6 -14340.6506479360 161 OT CG 0.43E-09 12.9 0.00003825 -14340.6506479360 2.36E-11 162 OT LS 0.84E-10 5.6 -14340.6506479360 163 OT CG 0.84E-10 12.8 0.00003825 -14340.6506479360 9.09E-12 164 OT LS 0.17E-09 5.5 -14340.6506479360 165 OT CG 0.17E-09 12.9 0.00003825 -14340.6506479360 7.28E-12 166 OT LS 0.34E-09 5.5 -14340.6506479360 167 OT CG 0.34E-09 12.9 0.00003825 -14340.6506479360 2.55E-11 168 OT LS 0.69E-10 5.5 -14340.6506479359 169 OT CG 0.69E-10 12.8 0.00003825 -14340.6506479360 3.64E-12 170 OT LS 0.14E-09 5.5 -14340.6506479360 171 OT CG 0.14E-09 12.8 0.00003825 -14340.6506479360 9.09E-12 172 OT LS 0.28E-09 5.5 -14340.6506479359 173 OT CG 0.28E-09 12.7 0.00003825 -14340.6506479359 1.82E-11 174 OT LS 0.68E-10 5.6 -14340.6506479359 175 OT CG 0.68E-10 13.0 0.00003825 -14340.6506479359 0.00E+00 176 OT LS 0.14E-09 7.5 -14340.6506479359 177 OT CG 0.14E-09 13.0 0.00003825 -14340.6506479359 1.09E-11 178 OT LS 0.27E-09 5.6 -14340.6506479359 179 OT CG 0.27E-09 14.7 0.00003825 -14340.6506479359 1.82E-11 180 OT LS 0.57E-10 5.5 -14340.6506479359 181 OT CG 0.57E-10 12.8 0.00003825 -14340.6506479359 3.64E-12 182 OT LS 0.11E-09 5.5 -14340.6506479359 183 OT CG 0.11E-09 12.8 0.00003825 -14340.6506479359 5.46E-12 184 OT LS 0.23E-09 5.5 -14340.6506479359 185 OT CG 0.23E-09 12.9 0.00003825 -14340.6506479359 1.09E-11 186 OT LS 0.43E-10 5.5 -14340.6506479359 187 OT CG 0.43E-10 13.0 0.00003825 -14340.6506479359 7.28E-12 188 OT LS 0.87E-10 5.5 -14340.6506479359 189 OT CG 0.87E-10 12.8 0.00003825 -14340.6506479359 3.64E-12 190 OT LS 0.17E-09 5.6 -14340.6506479359 191 OT CG 0.17E-09 12.8 0.00003825 -14340.6506479359 9.09E-12 192 OT LS 0.35E-09 5.5 -14340.6506479359 193 OT CG 0.35E-09 12.8 0.00003825 -14340.6506479358 2.55E-11 194 OT LS 0.78E-10 5.5 -14340.6506479358 195 OT CG 0.78E-10 12.9 0.00003825 -14340.6506479358 3.64E-12 196 OT LS 0.16E-09 5.5 -14340.6506479358 197 OT CG 0.16E-09 12.9 0.00003825 -14340.6506479358 1.09E-11 198 OT LS 0.31E-09 5.5 -14340.6506479358 199 OT CG 0.31E-09 12.8 0.00003825 -14340.6506479358 1.64E-11 200 OT LS 0.63E-10 5.6 -14340.6506479358 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995114574 0.0004885426 Core density on regular grids: 3583.9999685537 -0.0000314463 Total charge density on r-space grids: 0.0004570963 Total charge density g-space grids: 0.0004570963 Overlap energy of the core charge distribution: 0.00003174310697 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.78081043057136 Hartree energy: 2736.56317356598902 Exchange-correlation energy: -2446.39548315922366 Dispersion energy: -3.53542666731678 DFT+U energy: 20.40069563586307 Total energy: -14340.65064793579040 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000143012 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.379010 5.379010 0.241981 -0.000000 2 Cu 1 5.382717 5.382717 0.234567 -0.000000 3 Cu 1 5.381940 5.381940 0.236119 -0.000000 4 Cu 1 5.383938 5.383938 0.232124 -0.000000 5 O 2 3.233311 3.233311 -0.466621 0.000000 6 O 2 3.236216 3.236216 -0.472432 0.000000 7 Cu 1 5.382481 5.382481 0.235038 -0.000000 8 Cu 1 5.383037 5.383037 0.233926 0.000000 9 Cu 1 5.383140 5.383140 0.233721 -0.000000 10 Cu 1 5.378469 5.378469 0.243062 -0.000000 11 O 2 3.235466 3.235466 -0.470932 0.000000 12 O 2 3.235038 3.235038 -0.470076 0.000000 13 Cu 1 5.381402 5.381402 0.237196 -0.000000 14 Cu 1 5.388025 5.388025 0.223951 -0.000000 15 Cu 1 5.381700 5.381700 0.236599 -0.000000 16 Cu 1 5.382403 5.382403 0.235194 -0.000000 17 O 2 3.234909 3.234909 -0.469819 0.000000 18 O 2 3.233581 3.233581 -0.467162 0.000000 19 Cu 1 5.379845 5.379845 0.240311 -0.000000 20 Cu 1 5.388332 5.388332 0.223336 0.000000 21 Cu 1 5.380929 5.380929 0.238141 -0.000000 22 Cu 1 5.383008 5.383008 0.233984 -0.000000 23 O 2 3.234054 3.234054 -0.468108 0.000000 24 O 2 3.234009 3.234009 -0.468018 0.000000 25 Cu 1 5.383645 5.383645 0.232711 -0.000000 26 Cu 1 5.386577 5.386577 0.226845 -0.000000 27 Cu 1 5.380981 5.380981 0.238037 -0.000000 28 Cu 1 5.381697 5.381697 0.236605 0.000000 29 O 2 3.234744 3.234744 -0.469489 0.000000 30 O 2 3.235222 3.235222 -0.470444 0.000000 31 Cu 1 5.385129 5.385129 0.229741 -0.000000 32 Cu 1 5.382950 5.382950 0.234101 -0.000000 33 Cu 1 5.382274 5.382274 0.235451 -0.000000 34 Cu 1 5.381941 5.381941 0.236118 -0.000000 35 O 2 3.236024 3.236024 -0.472049 0.000000 36 O 2 3.235285 3.235285 -0.470571 0.000000 37 Cu 1 5.385389 5.385389 0.229221 -0.000000 38 Cu 1 5.384954 5.384954 0.230093 -0.000000 39 Cu 1 5.376668 5.376668 0.246664 -0.000000 40 Cu 1 5.384927 5.384927 0.230146 -0.000000 41 O 2 3.233988 3.233988 -0.467976 0.000000 42 O 2 3.234520 3.234520 -0.469040 0.000000 43 Cu 1 5.386043 5.386043 0.227914 -0.000000 44 Cu 1 5.388496 5.388496 0.223007 -0.000000 45 Cu 1 5.378938 5.378938 0.242123 -0.000000 46 Cu 1 5.384912 5.384912 0.230177 -0.000000 47 O 2 3.233858 3.233858 -0.467716 0.000000 48 O 2 3.234252 3.234252 -0.468505 0.000000 49 Cu 1 5.387703 5.387703 0.224594 -0.000000 50 Cu 1 5.383558 5.383558 0.232885 -0.000000 51 Cu 1 5.380273 5.380273 0.239453 -0.000000 52 Cu 1 5.383544 5.383544 0.232912 -0.000000 53 O 2 3.232737 3.232737 -0.465473 0.000000 54 O 2 3.235909 3.235909 -0.471818 0.000000 55 Cu 1 5.386337 5.386337 0.227327 -0.000000 56 Cu 1 5.381551 5.381551 0.236899 -0.000000 57 Cu 1 5.381629 5.381629 0.236742 -0.000000 58 Cu 1 5.382541 5.382541 0.234918 -0.000000 59 O 2 3.233741 3.233741 -0.467482 0.000000 60 O 2 3.237701 3.237701 -0.475402 0.000000 61 Cu 1 5.383276 5.383276 0.233447 -0.000000 62 Cu 1 5.383393 5.383393 0.233215 -0.000000 63 Cu 1 5.380431 5.380431 0.239139 -0.000000 64 Cu 1 5.382535 5.382535 0.234930 -0.000000 65 O 2 3.235755 3.235755 -0.471509 0.000000 66 O 2 3.236609 3.236609 -0.473219 0.000000 67 Cu 1 5.386098 5.386098 0.227804 -0.000000 68 Cu 1 5.385839 5.385839 0.228322 -0.000000 69 Cu 1 5.374486 5.374486 0.251028 -0.000000 70 Cu 1 5.382189 5.382189 0.235621 -0.000000 71 O 2 3.236071 3.236071 -0.472142 0.000000 72 O 2 3.235423 3.235423 -0.470846 0.000000 73 Cu 1 5.379956 5.379956 0.240088 -0.000000 74 Cu 1 5.383827 5.383827 0.232345 -0.000000 75 Cu 1 5.382799 5.382799 0.234403 -0.000000 76 Cu 1 5.382496 5.382496 0.235008 -0.000000 77 O 2 3.234396 3.234396 -0.468792 0.000000 78 O 2 3.236652 3.236652 -0.473304 0.000000 79 Cu 1 5.381452 5.381452 0.237096 -0.000000 80 Cu 1 5.384643 5.384643 0.230714 0.000000 81 Cu 1 5.382210 5.382210 0.235580 -0.000000 82 Cu 1 5.382580 5.382580 0.234841 -0.000000 83 O 2 3.235741 3.235741 -0.471482 0.000000 84 O 2 3.237164 3.237164 -0.474329 -0.000000 85 Cu 1 5.380733 5.380733 0.238533 0.000000 86 Cu 1 5.385045 5.385045 0.229910 0.000000 87 Cu 1 5.382504 5.382504 0.234992 -0.000000 88 Cu 1 5.379410 5.379410 0.241179 -0.000000 89 O 2 3.234049 3.234049 -0.468098 0.000000 90 O 2 3.235026 3.235026 -0.470053 0.000000 91 Cu 1 5.381068 5.381068 0.237864 0.000000 92 Cu 1 5.384285 5.384285 0.231429 0.000000 93 Cu 1 5.381399 5.381399 0.237202 -0.000000 94 Cu 1 5.381555 5.381555 0.236891 -0.000000 95 O 2 3.234051 3.234051 -0.468102 0.000000 96 O 2 3.234255 3.234255 -0.468509 0.000000 97 Cu 1 5.380288 5.380288 0.239425 -0.000000 98 Cu 1 5.384244 5.384244 0.231512 0.000000 99 Cu 1 5.383455 5.383455 0.233090 -0.000000 100 Cu 1 5.381617 5.381617 0.236767 -0.000000 101 O 2 3.234885 3.234885 -0.469771 0.000000 102 O 2 3.234868 3.234868 -0.469736 0.000000 103 Cu 1 5.385066 5.385066 0.229867 -0.000000 104 Cu 1 5.383457 5.383457 0.233086 -0.000000 105 Cu 1 5.380159 5.380159 0.239683 0.000000 106 Cu 1 5.381388 5.381388 0.237225 -0.000000 107 O 2 3.235838 3.235838 -0.471677 0.000000 108 O 2 3.236388 3.236388 -0.472777 0.000000 109 Cu 1 5.382652 5.382653 0.234695 -0.000000 110 Cu 1 5.383792 5.383792 0.232416 0.000000 111 Cu 1 5.383017 5.383017 0.233966 -0.000000 112 Cu 1 5.381543 5.381543 0.236913 -0.000000 113 O 2 3.235850 3.235850 -0.471700 0.000000 114 O 2 3.235227 3.235227 -0.470455 0.000000 115 Cu 1 5.383391 5.383391 0.233217 -0.000000 116 Cu 1 5.385740 5.385740 0.228519 0.000000 117 Cu 1 5.380886 5.380886 0.238229 -0.000000 118 Cu 1 5.381928 5.381928 0.236145 -0.000000 119 O 2 3.234902 3.234902 -0.469803 0.000000 120 O 2 3.233919 3.233919 -0.467839 0.000000 121 Cu 1 5.381843 5.381843 0.236315 -0.000000 122 Cu 1 5.380246 5.380246 0.239507 0.000000 123 Cu 1 5.381740 5.381740 0.236519 -0.000000 124 Cu 1 5.383777 5.383777 0.232446 0.000000 125 O 2 3.236338 3.236338 -0.472675 -0.000000 126 O 2 3.236241 3.236241 -0.472482 0.000000 127 Cu 1 5.382054 5.382054 0.235891 0.000000 128 Cu 1 5.381503 5.381503 0.236994 -0.000000 129 Cu 1 5.382252 5.382252 0.235496 -0.000000 130 Cu 1 5.383389 5.383389 0.233222 -0.000000 131 O 2 3.237951 3.237951 -0.475902 0.000000 132 O 2 3.236778 3.236778 -0.473556 0.000000 133 Cu 1 5.381434 5.381434 0.237132 0.000000 134 Cu 1 5.382305 5.382305 0.235390 -0.000000 135 Cu 1 5.381764 5.381764 0.236472 -0.000000 136 Cu 1 5.381698 5.381698 0.236604 -0.000000 137 O 2 3.236208 3.236208 -0.472416 0.000000 138 O 2 3.236289 3.236289 -0.472578 0.000000 139 Cu 1 5.383181 5.383181 0.233639 0.000000 140 Cu 1 5.383339 5.383339 0.233322 0.000000 141 Cu 1 5.379582 5.379582 0.240837 -0.000000 142 Cu 1 5.384187 5.384187 0.231626 -0.000000 143 O 2 3.235430 3.235430 -0.470859 0.000000 144 O 2 3.236691 3.236691 -0.473383 0.000000 145 Cu 1 5.383214 5.383214 0.233573 -0.000000 146 Cu 1 5.382804 5.382804 0.234392 0.000000 147 Cu 1 5.382438 5.382438 0.235124 -0.000000 148 Cu 1 5.386513 5.386512 0.226975 0.000000 149 O 2 3.236080 3.236080 -0.472160 0.000000 150 O 2 3.232482 3.232482 -0.464964 0.000000 151 Cu 1 5.383543 5.383543 0.232915 0.000000 152 Cu 1 5.378515 5.378515 0.242970 -0.000000 153 Cu 1 5.384186 5.384187 0.231627 -0.000000 154 Cu 1 5.386663 5.386663 0.226675 -0.000000 155 O 2 3.236915 3.236915 -0.473831 0.000000 156 O 2 3.232919 3.232919 -0.465837 0.000000 157 Cu 1 5.384267 5.384267 0.231466 0.000000 158 Cu 1 5.383451 5.383451 0.233099 -0.000000 159 Cu 1 5.380373 5.380373 0.239253 -0.000000 160 Cu 1 5.382472 5.382472 0.235057 -0.000000 161 O 2 3.234270 3.234270 -0.468539 -0.000000 162 O 2 3.234008 3.234008 -0.468017 0.000000 163 Cu 1 5.382287 5.382287 0.235427 -0.000000 164 Cu 1 5.384296 5.384296 0.231408 0.000000 165 Cu 1 5.377963 5.377963 0.244073 -0.000000 166 Cu 1 5.383677 5.383677 0.232647 -0.000000 167 O 2 3.236715 3.236715 -0.473431 0.000000 168 O 2 3.234378 3.234378 -0.468757 0.000000 169 Cu 1 5.383325 5.383325 0.233351 -0.000000 170 Cu 1 5.384856 5.384856 0.230287 -0.000000 171 Cu 1 5.378710 5.378710 0.242580 0.000000 172 Cu 1 5.382226 5.382226 0.235548 -0.000000 173 O 2 3.234945 3.234945 -0.469890 0.000000 174 O 2 3.234390 3.234390 -0.468779 0.000000 175 Cu 1 5.381542 5.381542 0.236917 -0.000000 176 Cu 1 5.384579 5.384579 0.230842 -0.000000 177 Cu 1 5.385020 5.385020 0.229959 -0.000000 178 Cu 1 5.384307 5.384307 0.231385 -0.000000 179 O 2 3.237057 3.237057 -0.474113 0.000000 180 O 2 3.235528 3.235528 -0.471056 -0.000000 181 Cu 1 5.384775 5.384775 0.230449 -0.000000 182 Cu 1 5.385146 5.385146 0.229709 -0.000000 183 Cu 1 5.383930 5.383930 0.232139 -0.000000 184 Cu 1 5.383577 5.383577 0.232846 0.000000 185 O 2 3.235932 3.235932 -0.471864 0.000000 186 O 2 3.234254 3.234254 -0.468509 0.000000 187 Cu 1 5.381876 5.381876 0.236248 -0.000000 188 Cu 1 5.384443 5.384443 0.231115 0.000000 189 Cu 1 5.377897 5.377897 0.244206 -0.000000 190 Cu 1 5.383314 5.383314 0.233373 -0.000000 191 O 2 3.237185 3.237185 -0.474370 0.000000 192 O 2 3.234207 3.234207 -0.468414 0.000000 193 Cu 1 5.387249 5.387249 0.225503 -0.000000 194 Cu 1 5.386044 5.386044 0.227912 -0.000000 195 Cu 1 5.383929 5.383929 0.232142 -0.000000 196 Cu 1 5.381445 5.381445 0.237111 -0.000000 197 O 2 3.231743 3.231743 -0.463485 0.000000 198 O 2 3.233174 3.233174 -0.466348 0.000000 199 Cu 1 5.380562 5.380562 0.238876 -0.000000 200 Cu 1 5.386008 5.386008 0.227984 -0.000000 201 Cu 1 5.382789 5.382789 0.234423 -0.000000 202 Cu 1 5.382104 5.382104 0.235791 -0.000000 203 O 2 3.233145 3.233145 -0.466290 0.000000 204 O 2 3.234046 3.234046 -0.468092 0.000000 205 Cu 1 5.383501 5.383501 0.232998 -0.000000 206 Cu 1 5.384131 5.384131 0.231738 -0.000000 207 Cu 1 5.383200 5.383200 0.233600 -0.000000 208 Cu 1 5.382342 5.382342 0.235316 -0.000000 209 O 2 3.234361 3.234361 -0.468723 0.000000 210 O 2 3.233481 3.233481 -0.466962 0.000000 211 Cu 1 5.382270 5.382270 0.235460 -0.000000 212 Cu 1 5.384097 5.384096 0.231807 0.000000 213 Cu 1 5.380584 5.380584 0.238831 -0.000000 214 Cu 1 5.382245 5.382245 0.235511 -0.000000 215 O 2 3.232670 3.232670 -0.465340 0.000000 216 O 2 3.232673 3.232673 -0.465345 0.000000 217 Cu 1 5.381047 5.381047 0.237906 0.000000 218 Cu 1 5.383420 5.383420 0.233160 -0.000000 219 Cu 1 5.381134 5.381135 0.237731 -0.000000 220 Cu 1 5.383507 5.383507 0.232985 -0.000000 221 O 2 3.235026 3.235026 -0.470053 0.000000 222 O 2 3.237962 3.237962 -0.475924 0.000000 223 Cu 1 5.382892 5.382892 0.234216 -0.000000 224 Cu 1 5.383042 5.383042 0.233916 -0.000000 225 Cu 1 5.382883 5.382883 0.234234 -0.000000 226 Cu 1 5.382661 5.382661 0.234678 0.000000 227 O 2 3.234588 3.234588 -0.469177 0.000000 228 O 2 3.235923 3.235923 -0.471847 0.000000 229 Cu 1 5.380971 5.380971 0.238057 -0.000000 230 Cu 1 5.383896 5.383896 0.232208 -0.000000 231 Cu 1 5.379080 5.379080 0.241839 -0.000000 232 Cu 1 5.384105 5.384105 0.231791 0.000000 233 O 2 3.236241 3.236241 -0.472481 0.000000 234 O 2 3.235355 3.235355 -0.470710 0.000000 235 Cu 1 5.378123 5.378123 0.243755 0.000000 236 Cu 1 5.382814 5.382814 0.234372 0.000000 237 Cu 1 5.381501 5.381501 0.236997 -0.000000 238 Cu 1 5.382717 5.382717 0.234567 -0.000000 239 O 2 3.235740 3.235740 -0.471480 0.000000 240 O 2 3.236189 3.236189 -0.472379 0.000000 241 Cu 1 5.379661 5.379661 0.240679 0.000000 242 Cu 1 5.382888 5.382888 0.234223 -0.000000 243 Cu 1 5.381938 5.381938 0.236124 -0.000000 244 Cu 1 5.385529 5.385529 0.228941 -0.000000 245 O 2 3.235137 3.235137 -0.470274 0.000000 246 O 2 3.234031 3.234031 -0.468062 0.000000 247 Cu 1 5.380620 5.380620 0.238760 0.000000 248 Cu 1 5.381080 5.381080 0.237841 -0.000000 249 Cu 1 5.381283 5.381283 0.237434 -0.000000 250 Cu 1 5.384388 5.384388 0.231223 -0.000000 251 O 2 3.234737 3.234737 -0.469475 0.000000 252 O 2 3.235278 3.235278 -0.470556 0.000000 253 Cu 1 5.385098 5.385098 0.229804 -0.000000 254 Cu 1 5.383151 5.383151 0.233699 -0.000000 255 Cu 1 5.379504 5.379504 0.240992 0.000000 256 Cu 1 5.380741 5.380741 0.238518 -0.000000 257 O 2 3.233354 3.233354 -0.466708 0.000000 258 O 2 3.235315 3.235315 -0.470631 0.000000 259 Cu 1 5.383446 5.383446 0.233109 -0.000000 260 Cu 1 5.383990 5.383990 0.232019 -0.000000 261 Cu 1 5.379868 5.379868 0.240264 -0.000000 262 Cu 1 5.382142 5.382142 0.235715 0.000000 263 O 2 3.235383 3.235383 -0.470766 0.000000 264 O 2 3.234487 3.234487 -0.468974 0.000000 265 Cu 1 5.381280 5.381280 0.237439 -0.000000 266 Cu 1 5.390083 5.390083 0.219834 0.000000 267 Cu 1 5.383370 5.383370 0.233260 -0.000000 268 Cu 1 5.376996 5.376996 0.246009 0.000000 269 O 2 3.232222 3.232222 -0.464444 0.000000 270 O 2 3.233030 3.233030 -0.466059 0.000000 271 Cu 1 5.382995 5.382995 0.234011 -0.000000 272 Cu 1 5.387738 5.387738 0.224525 -0.000000 273 Cu 1 5.384385 5.384385 0.231229 -0.000000 274 Cu 1 5.381488 5.381488 0.237024 -0.000000 275 O 2 3.233694 3.233694 -0.467388 0.000000 276 O 2 3.234719 3.234718 -0.469437 0.000000 277 Cu 1 5.385569 5.385569 0.228862 -0.000000 278 Cu 1 5.384752 5.384752 0.230497 0.000000 279 Cu 1 5.383353 5.383353 0.233295 -0.000000 280 Cu 1 5.379719 5.379719 0.240562 -0.000000 281 O 2 3.233204 3.233204 -0.466408 0.000000 282 O 2 3.232458 3.232458 -0.464915 0.000000 283 Cu 1 5.383230 5.383231 0.233539 -0.000000 284 Cu 1 5.386919 5.386919 0.226163 0.000000 285 Cu 1 5.383890 5.383891 0.232219 -0.000000 286 Cu 1 5.379379 5.379379 0.241243 -0.000000 287 O 2 3.232613 3.232613 -0.465227 0.000000 288 O 2 3.234888 3.234888 -0.469775 0.000000 289 Cu 1 5.381233 5.381233 0.237534 -0.000000 290 Cu 1 5.383854 5.383854 0.232291 -0.000000 291 Cu 1 5.386846 5.386846 0.226308 0.000000 292 Cu 1 5.384603 5.384603 0.230794 -0.000000 293 O 2 3.232455 3.232455 -0.464910 0.000000 294 O 2 3.233630 3.233630 -0.467261 0.000000 295 Cu 1 5.382138 5.382138 0.235724 -0.000000 296 Cu 1 5.383891 5.383891 0.232218 -0.000000 297 Cu 1 5.383165 5.383165 0.233669 -0.000000 298 Cu 1 5.382507 5.382507 0.234986 -0.000000 299 O 2 3.233068 3.233068 -0.466135 0.000000 300 O 2 3.236536 3.236536 -0.473072 -0.000000 301 Cu 1 5.381276 5.381276 0.237448 -0.000000 302 Cu 1 5.384517 5.384517 0.230966 -0.000000 303 Cu 1 5.380501 5.380501 0.238998 -0.000000 304 Cu 1 5.381658 5.381658 0.236684 -0.000000 305 O 2 3.233859 3.233859 -0.467718 0.000000 306 O 2 3.234476 3.234476 -0.468952 0.000000 307 Cu 1 5.381991 5.381991 0.236018 -0.000000 308 Cu 1 5.386664 5.386664 0.226671 -0.000000 309 Cu 1 5.384575 5.384575 0.230850 -0.000000 310 Cu 1 5.381255 5.381256 0.237489 -0.000000 311 O 2 3.233546 3.233546 -0.467091 0.000000 312 O 2 3.234315 3.234315 -0.468630 0.000000 313 Cu 1 5.382318 5.382318 0.235364 -0.000000 314 Cu 1 5.383657 5.383657 0.232686 -0.000000 315 Cu 1 5.382162 5.382163 0.235675 -0.000000 316 Cu 1 5.383229 5.383229 0.233543 -0.000000 317 O 2 3.235781 3.235781 -0.471562 0.000000 318 O 2 3.236784 3.236784 -0.473567 0.000000 319 Cu 1 5.384071 5.384071 0.231857 -0.000000 320 Cu 1 5.381247 5.381247 0.237507 -0.000000 321 Cu 1 5.379011 5.379011 0.241978 -0.000000 322 Cu 1 5.381188 5.381188 0.237624 -0.000000 323 O 2 3.234948 3.234948 -0.469896 0.000000 324 O 2 3.236175 3.236175 -0.472350 0.000000 325 Cu 1 5.384076 5.384076 0.231848 -0.000000 326 Cu 1 5.384325 5.384325 0.231350 0.000000 327 Cu 1 5.379084 5.379084 0.241831 -0.000000 328 Cu 1 5.382509 5.382509 0.234982 -0.000000 329 O 2 3.235369 3.235369 -0.470739 0.000000 330 O 2 3.234693 3.234693 -0.469387 0.000000 331 Cu 1 5.384295 5.384295 0.231410 -0.000000 332 Cu 1 5.384920 5.384920 0.230159 -0.000000 333 Cu 1 5.379708 5.379708 0.240585 -0.000000 334 Cu 1 5.381890 5.381890 0.236220 -0.000000 335 O 2 3.234198 3.234198 -0.468395 0.000000 336 O 2 3.234463 3.234463 -0.468925 0.000000 337 Cu 1 5.384033 5.384033 0.231934 -0.000000 338 Cu 1 5.383141 5.383141 0.233717 0.000000 339 Cu 1 5.379650 5.379650 0.240700 -0.000000 340 Cu 1 5.381523 5.381523 0.236955 -0.000000 341 O 2 3.234194 3.234194 -0.468389 0.000000 342 O 2 3.234425 3.234425 -0.468850 0.000000 343 Cu 1 5.383207 5.383207 0.233586 -0.000000 344 Cu 1 5.382843 5.382843 0.234314 -0.000000 345 Cu 1 5.383238 5.383238 0.233524 0.000000 346 Cu 1 5.379253 5.379254 0.241493 -0.000000 347 O 2 3.234838 3.234838 -0.469677 0.000000 348 O 2 3.232669 3.232669 -0.465339 0.000000 349 Cu 1 5.380943 5.380943 0.238113 -0.000000 350 Cu 1 5.381638 5.381638 0.236724 0.000000 351 Cu 1 5.377444 5.377444 0.245113 -0.000000 352 Cu 1 5.381621 5.381621 0.236759 -0.000000 353 O 2 3.235807 3.235807 -0.471613 0.000000 354 O 2 3.234400 3.234400 -0.468799 0.000000 355 Cu 1 5.383894 5.383894 0.232213 -0.000000 356 Cu 1 5.385096 5.385096 0.229808 -0.000000 357 Cu 1 5.379754 5.379754 0.240492 -0.000000 358 Cu 1 5.384408 5.384408 0.231183 -0.000000 359 O 2 3.234829 3.234829 -0.469658 0.000000 360 O 2 3.233294 3.233294 -0.466587 0.000000 361 Cu 1 5.380404 5.380404 0.239192 -0.000000 362 Cu 1 5.384595 5.384595 0.230811 0.000000 363 Cu 1 5.384052 5.384052 0.231897 0.000000 364 Cu 1 5.378127 5.378127 0.243746 -0.000000 365 O 2 3.233323 3.233323 -0.466647 0.000000 366 O 2 3.234517 3.234517 -0.469034 0.000000 367 Cu 1 5.380832 5.380832 0.238335 -0.000000 368 Cu 1 5.385807 5.385807 0.228387 0.000000 369 Cu 1 5.384958 5.384958 0.230084 0.000000 370 Cu 1 5.377009 5.377009 0.245982 0.000000 371 O 2 3.234778 3.234778 -0.469556 0.000000 372 O 2 3.231809 3.231809 -0.463618 0.000000 373 Cu 1 5.378948 5.378948 0.242103 -0.000000 374 Cu 1 5.382918 5.382918 0.234164 0.000000 375 Cu 1 5.382866 5.382866 0.234267 -0.000000 376 Cu 1 5.379735 5.379735 0.240531 -0.000000 377 O 2 3.233772 3.233772 -0.467545 0.000000 378 O 2 3.232354 3.232354 -0.464708 0.000000 379 Cu 1 5.381582 5.381582 0.236836 0.000000 380 Cu 1 5.382090 5.382090 0.235820 0.000000 381 Cu 1 5.382513 5.382513 0.234974 -0.000000 382 Cu 1 5.379344 5.379344 0.241312 -0.000000 383 O 2 3.234742 3.234742 -0.469484 0.000000 384 O 2 3.231320 3.231320 -0.462640 0.000000 # Total charge and spin 1792.000000 1792.000000 0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.688 5.688 0.000 -0.376 2 Cu 1 11.000 5.690 5.690 -0.000 -0.380 3 Cu 1 11.000 5.689 5.689 -0.000 -0.379 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.622 2.622 0.000 0.755 6 O 2 6.000 2.623 2.623 0.000 0.754 7 Cu 1 11.000 5.689 5.689 -0.000 -0.377 8 Cu 1 11.000 5.688 5.688 -0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.688 5.688 0.000 -0.377 11 O 2 6.000 2.623 2.623 0.000 0.755 12 O 2 6.000 2.623 2.623 0.000 0.755 13 Cu 1 11.000 5.688 5.688 0.000 -0.376 14 Cu 1 11.000 5.689 5.689 -0.000 -0.379 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.377 17 O 2 6.000 2.622 2.622 0.000 0.755 18 O 2 6.000 2.622 2.622 0.000 0.755 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.690 5.690 -0.000 -0.380 21 Cu 1 11.000 5.688 5.688 0.000 -0.376 22 Cu 1 11.000 5.689 5.689 -0.000 -0.378 23 O 2 6.000 2.622 2.622 0.000 0.755 24 O 2 6.000 2.622 2.622 0.000 0.755 25 Cu 1 11.000 5.690 5.690 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.690 5.690 -0.000 -0.380 28 Cu 1 11.000 5.688 5.688 0.000 -0.375 29 O 2 6.000 2.623 2.623 -0.000 0.754 30 O 2 6.000 2.623 2.623 0.000 0.754 31 Cu 1 11.000 5.689 5.689 -0.000 -0.378 32 Cu 1 11.000 5.690 5.690 -0.000 -0.379 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.689 5.689 -0.000 -0.378 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 0.000 0.754 37 Cu 1 11.000 5.688 5.688 0.000 -0.377 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.688 5.688 0.000 -0.376 40 Cu 1 11.000 5.689 5.689 -0.000 -0.378 41 O 2 6.000 2.623 2.623 0.000 0.755 42 O 2 6.000 2.623 2.623 0.000 0.754 43 Cu 1 11.000 5.689 5.689 -0.000 -0.379 44 Cu 1 11.000 5.690 5.690 -0.000 -0.380 45 Cu 1 11.000 5.689 5.689 -0.000 -0.377 46 Cu 1 11.000 5.690 5.690 -0.000 -0.380 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.623 2.623 0.000 0.755 49 Cu 1 11.000 5.690 5.690 -0.000 -0.380 50 Cu 1 11.000 5.689 5.689 -0.000 -0.378 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.378 53 O 2 6.000 2.622 2.622 0.000 0.755 54 O 2 6.000 2.623 2.623 -0.000 0.754 55 Cu 1 11.000 5.690 5.690 -0.000 -0.381 56 Cu 1 11.000 5.689 5.689 -0.000 -0.377 57 Cu 1 11.000 5.689 5.689 -0.000 -0.378 58 Cu 1 11.000 5.690 5.690 -0.000 -0.379 59 O 2 6.000 2.623 2.623 0.000 0.755 60 O 2 6.000 2.623 2.623 -0.000 0.754 61 Cu 1 11.000 5.690 5.690 -0.000 -0.380 62 Cu 1 11.000 5.689 5.689 -0.000 -0.378 63 Cu 1 11.000 5.689 5.689 -0.000 -0.378 64 Cu 1 11.000 5.690 5.690 -0.000 -0.379 65 O 2 6.000 2.623 2.623 -0.000 0.754 66 O 2 6.000 2.623 2.623 -0.000 0.754 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.688 5.688 -0.000 -0.376 69 Cu 1 11.000 5.688 5.688 -0.000 -0.376 70 Cu 1 11.000 5.690 5.690 -0.000 -0.379 71 O 2 6.000 2.623 2.623 0.000 0.754 72 O 2 6.000 2.622 2.622 0.000 0.755 73 Cu 1 11.000 5.689 5.689 0.000 -0.377 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.622 2.622 0.000 0.755 78 O 2 6.000 2.623 2.623 0.000 0.754 79 Cu 1 11.000 5.689 5.689 -0.000 -0.379 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.690 5.690 -0.000 -0.379 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.623 2.623 0.000 0.755 84 O 2 6.000 2.623 2.623 -0.000 0.754 85 Cu 1 11.000 5.688 5.688 0.000 -0.377 86 Cu 1 11.000 5.687 5.687 0.000 -0.374 87 Cu 1 11.000 5.689 5.689 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 0.000 -0.377 89 O 2 6.000 2.623 2.623 0.000 0.754 90 O 2 6.000 2.623 2.623 0.000 0.755 91 Cu 1 11.000 5.688 5.688 -0.000 -0.377 92 Cu 1 11.000 5.687 5.687 0.000 -0.374 93 Cu 1 11.000 5.688 5.688 -0.000 -0.377 94 Cu 1 11.000 5.688 5.688 0.000 -0.377 95 O 2 6.000 2.623 2.623 0.000 0.755 96 O 2 6.000 2.623 2.623 0.000 0.754 97 Cu 1 11.000 5.688 5.688 0.000 -0.376 98 Cu 1 11.000 5.687 5.687 0.000 -0.375 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.689 5.689 -0.000 -0.378 101 O 2 6.000 2.623 2.623 0.000 0.755 102 O 2 6.000 2.623 2.623 0.000 0.754 103 Cu 1 11.000 5.689 5.689 -0.000 -0.379 104 Cu 1 11.000 5.689 5.689 -0.000 -0.379 105 Cu 1 11.000 5.689 5.689 -0.000 -0.379 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.377 110 Cu 1 11.000 5.689 5.689 0.000 -0.379 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.689 5.689 -0.000 -0.378 113 O 2 6.000 2.623 2.623 -0.000 0.755 114 O 2 6.000 2.623 2.623 -0.000 0.754 115 Cu 1 11.000 5.689 5.689 -0.000 -0.378 116 Cu 1 11.000 5.688 5.688 -0.000 -0.376 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 -0.000 -0.378 119 O 2 6.000 2.623 2.623 0.000 0.755 120 O 2 6.000 2.622 2.622 0.000 0.755 121 Cu 1 11.000 5.689 5.689 0.000 -0.379 122 Cu 1 11.000 5.689 5.689 0.000 -0.378 123 Cu 1 11.000 5.689 5.689 0.000 -0.377 124 Cu 1 11.000 5.686 5.686 0.000 -0.372 125 O 2 6.000 2.623 2.623 -0.000 0.754 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.689 5.689 -0.000 -0.377 128 Cu 1 11.000 5.689 5.689 -0.000 -0.379 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.377 131 O 2 6.000 2.623 2.623 0.000 0.754 132 O 2 6.000 2.623 2.623 -0.000 0.754 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 -0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.377 137 O 2 6.000 2.623 2.623 -0.000 0.754 138 O 2 6.000 2.622 2.622 0.000 0.755 139 Cu 1 11.000 5.689 5.689 -0.000 -0.378 140 Cu 1 11.000 5.689 5.689 0.000 -0.379 141 Cu 1 11.000 5.688 5.688 0.000 -0.377 142 Cu 1 11.000 5.689 5.689 -0.000 -0.378 143 O 2 6.000 2.623 2.623 -0.000 0.754 144 O 2 6.000 2.623 2.623 0.000 0.754 145 Cu 1 11.000 5.689 5.689 0.000 -0.379 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.688 5.688 0.000 -0.376 148 Cu 1 11.000 5.686 5.686 0.000 -0.373 149 O 2 6.000 2.623 2.623 0.000 0.755 150 O 2 6.000 2.622 2.622 0.000 0.755 151 Cu 1 11.000 5.689 5.689 0.000 -0.377 152 Cu 1 11.000 5.688 5.688 0.000 -0.375 153 Cu 1 11.000 5.689 5.689 -0.000 -0.378 154 Cu 1 11.000 5.689 5.689 -0.000 -0.378 155 O 2 6.000 2.623 2.623 -0.000 0.754 156 O 2 6.000 2.622 2.622 0.000 0.755 157 Cu 1 11.000 5.687 5.687 -0.000 -0.375 158 Cu 1 11.000 5.689 5.689 -0.000 -0.378 159 Cu 1 11.000 5.688 5.688 0.000 -0.376 160 Cu 1 11.000 5.689 5.689 -0.000 -0.378 161 O 2 6.000 2.623 2.623 -0.000 0.755 162 O 2 6.000 2.622 2.622 0.000 0.755 163 Cu 1 11.000 5.689 5.689 0.000 -0.378 164 Cu 1 11.000 5.689 5.689 -0.000 -0.377 165 Cu 1 11.000 5.688 5.688 0.000 -0.375 166 Cu 1 11.000 5.688 5.688 -0.000 -0.376 167 O 2 6.000 2.623 2.623 0.000 0.754 168 O 2 6.000 2.622 2.622 0.000 0.755 169 Cu 1 11.000 5.689 5.689 0.000 -0.377 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.623 2.623 0.000 0.755 174 O 2 6.000 2.623 2.623 0.000 0.755 175 Cu 1 11.000 5.689 5.689 -0.000 -0.379 176 Cu 1 11.000 5.690 5.690 -0.000 -0.380 177 Cu 1 11.000 5.690 5.690 -0.000 -0.380 178 Cu 1 11.000 5.690 5.690 -0.000 -0.379 179 O 2 6.000 2.623 2.623 -0.000 0.754 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.690 5.690 -0.000 -0.379 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.623 2.623 -0.000 0.755 186 O 2 6.000 2.623 2.623 -0.000 0.754 187 Cu 1 11.000 5.689 5.689 -0.000 -0.378 188 Cu 1 11.000 5.688 5.688 -0.000 -0.375 189 Cu 1 11.000 5.687 5.687 0.000 -0.374 190 Cu 1 11.000 5.689 5.689 -0.000 -0.378 191 O 2 6.000 2.623 2.623 -0.000 0.754 192 O 2 6.000 2.623 2.623 0.000 0.755 193 Cu 1 11.000 5.689 5.689 -0.000 -0.378 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.688 5.688 -0.000 -0.376 196 Cu 1 11.000 5.690 5.690 -0.000 -0.379 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.689 5.689 -0.000 -0.379 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.688 5.688 0.000 -0.377 203 O 2 6.000 2.623 2.623 0.000 0.754 204 O 2 6.000 2.622 2.622 0.000 0.755 205 Cu 1 11.000 5.690 5.690 -0.000 -0.379 206 Cu 1 11.000 5.687 5.687 -0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.377 208 Cu 1 11.000 5.689 5.689 -0.000 -0.379 209 O 2 6.000 2.622 2.622 0.000 0.755 210 O 2 6.000 2.622 2.622 0.000 0.756 211 Cu 1 11.000 5.690 5.690 -0.000 -0.379 212 Cu 1 11.000 5.686 5.686 0.000 -0.373 213 Cu 1 11.000 5.687 5.687 -0.000 -0.375 214 Cu 1 11.000 5.688 5.688 -0.000 -0.376 215 O 2 6.000 2.622 2.622 0.000 0.755 216 O 2 6.000 2.623 2.623 0.000 0.755 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.690 5.690 -0.000 -0.379 220 Cu 1 11.000 5.690 5.690 -0.000 -0.379 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.623 2.623 0.000 0.753 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.377 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.689 5.689 -0.000 -0.378 227 O 2 6.000 2.623 2.623 0.000 0.755 228 O 2 6.000 2.623 2.623 0.000 0.754 229 Cu 1 11.000 5.689 5.689 -0.000 -0.377 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.687 5.687 0.000 -0.375 232 Cu 1 11.000 5.688 5.688 -0.000 -0.377 233 O 2 6.000 2.623 2.623 -0.000 0.754 234 O 2 6.000 2.623 2.623 0.000 0.754 235 Cu 1 11.000 5.688 5.688 0.000 -0.376 236 Cu 1 11.000 5.688 5.688 0.000 -0.377 237 Cu 1 11.000 5.689 5.689 0.000 -0.378 238 Cu 1 11.000 5.688 5.688 0.000 -0.377 239 O 2 6.000 2.623 2.623 0.000 0.755 240 O 2 6.000 2.623 2.623 0.000 0.753 241 Cu 1 11.000 5.689 5.689 0.000 -0.377 242 Cu 1 11.000 5.690 5.690 -0.000 -0.380 243 Cu 1 11.000 5.688 5.688 0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.755 246 O 2 6.000 2.623 2.623 0.000 0.755 247 Cu 1 11.000 5.688 5.688 -0.000 -0.376 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 -0.000 -0.377 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.623 2.623 0.000 0.755 252 O 2 6.000 2.622 2.622 0.000 0.755 253 Cu 1 11.000 5.689 5.689 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.378 255 Cu 1 11.000 5.688 5.688 0.000 -0.376 256 Cu 1 11.000 5.688 5.688 -0.000 -0.376 257 O 2 6.000 2.623 2.623 0.000 0.755 258 O 2 6.000 2.623 2.623 0.000 0.755 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.688 5.688 -0.000 -0.377 261 Cu 1 11.000 5.688 5.688 -0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.376 263 O 2 6.000 2.623 2.623 0.000 0.754 264 O 2 6.000 2.622 2.622 -0.000 0.755 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.688 5.688 0.000 -0.377 267 Cu 1 11.000 5.689 5.689 0.000 -0.379 268 Cu 1 11.000 5.687 5.687 0.000 -0.374 269 O 2 6.000 2.622 2.622 0.000 0.756 270 O 2 6.000 2.623 2.623 0.000 0.755 271 Cu 1 11.000 5.689 5.689 -0.000 -0.379 272 Cu 1 11.000 5.689 5.689 0.000 -0.378 273 Cu 1 11.000 5.689 5.689 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.754 277 Cu 1 11.000 5.689 5.689 -0.000 -0.379 278 Cu 1 11.000 5.688 5.688 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.622 2.622 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.754 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.687 5.687 -0.000 -0.375 285 Cu 1 11.000 5.689 5.689 -0.000 -0.379 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.622 2.622 0.000 0.755 288 O 2 6.000 2.623 2.623 0.000 0.754 289 Cu 1 11.000 5.688 5.688 0.000 -0.376 290 Cu 1 11.000 5.688 5.688 0.000 -0.377 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.690 5.690 -0.000 -0.381 293 O 2 6.000 2.623 2.623 0.000 0.755 294 O 2 6.000 2.623 2.623 0.000 0.755 295 Cu 1 11.000 5.689 5.689 -0.000 -0.378 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.690 5.690 -0.000 -0.380 299 O 2 6.000 2.622 2.622 0.000 0.756 300 O 2 6.000 2.623 2.623 -0.000 0.754 301 Cu 1 11.000 5.689 5.689 -0.000 -0.379 302 Cu 1 11.000 5.687 5.687 -0.000 -0.375 303 Cu 1 11.000 5.689 5.689 -0.000 -0.377 304 Cu 1 11.000 5.688 5.688 -0.000 -0.376 305 O 2 6.000 2.623 2.623 0.000 0.755 306 O 2 6.000 2.622 2.622 -0.000 0.755 307 Cu 1 11.000 5.688 5.688 -0.000 -0.377 308 Cu 1 11.000 5.689 5.689 -0.000 -0.379 309 Cu 1 11.000 5.689 5.689 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.623 2.623 0.000 0.755 312 O 2 6.000 2.622 2.622 -0.000 0.755 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.690 5.690 -0.000 -0.379 315 Cu 1 11.000 5.690 5.690 -0.000 -0.379 316 Cu 1 11.000 5.690 5.690 -0.000 -0.379 317 O 2 6.000 2.623 2.623 -0.000 0.754 318 O 2 6.000 2.623 2.623 -0.000 0.754 319 Cu 1 11.000 5.689 5.689 -0.000 -0.378 320 Cu 1 11.000 5.689 5.689 -0.000 -0.379 321 Cu 1 11.000 5.688 5.688 0.000 -0.376 322 Cu 1 11.000 5.689 5.689 -0.000 -0.378 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.754 325 Cu 1 11.000 5.689 5.689 -0.000 -0.378 326 Cu 1 11.000 5.689 5.689 0.000 -0.378 327 Cu 1 11.000 5.688 5.688 0.000 -0.375 328 Cu 1 11.000 5.689 5.689 -0.000 -0.378 329 O 2 6.000 2.623 2.623 -0.000 0.755 330 O 2 6.000 2.623 2.623 -0.000 0.755 331 Cu 1 11.000 5.688 5.688 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 0.000 -0.377 333 Cu 1 11.000 5.689 5.689 -0.000 -0.378 334 Cu 1 11.000 5.689 5.689 -0.000 -0.378 335 O 2 6.000 2.622 2.622 0.000 0.755 336 O 2 6.000 2.623 2.623 -0.000 0.754 337 Cu 1 11.000 5.688 5.688 0.000 -0.376 338 Cu 1 11.000 5.689 5.689 0.000 -0.378 339 Cu 1 11.000 5.689 5.689 -0.000 -0.377 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.623 2.623 0.000 0.755 342 O 2 6.000 2.622 2.622 0.000 0.755 343 Cu 1 11.000 5.688 5.688 0.000 -0.376 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 -0.000 -0.377 346 Cu 1 11.000 5.687 5.687 0.000 -0.374 347 O 2 6.000 2.623 2.623 0.000 0.755 348 O 2 6.000 2.622 2.622 0.000 0.756 349 Cu 1 11.000 5.688 5.688 0.000 -0.377 350 Cu 1 11.000 5.686 5.686 0.000 -0.372 351 Cu 1 11.000 5.687 5.687 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.376 353 O 2 6.000 2.622 2.622 -0.000 0.755 354 O 2 6.000 2.622 2.622 0.000 0.756 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.377 357 Cu 1 11.000 5.689 5.689 -0.000 -0.377 358 Cu 1 11.000 5.690 5.690 -0.000 -0.379 359 O 2 6.000 2.623 2.623 0.000 0.755 360 O 2 6.000 2.623 2.623 -0.000 0.754 361 Cu 1 11.000 5.688 5.688 0.000 -0.376 362 Cu 1 11.000 5.688 5.688 0.000 -0.375 363 Cu 1 11.000 5.688 5.688 0.000 -0.375 364 Cu 1 11.000 5.687 5.687 0.000 -0.374 365 O 2 6.000 2.622 2.622 0.000 0.755 366 O 2 6.000 2.622 2.622 0.000 0.755 367 Cu 1 11.000 5.689 5.689 0.000 -0.377 368 Cu 1 11.000 5.687 5.687 0.000 -0.374 369 Cu 1 11.000 5.687 5.687 0.000 -0.374 370 Cu 1 11.000 5.688 5.688 0.000 -0.375 371 O 2 6.000 2.623 2.623 -0.000 0.755 372 O 2 6.000 2.622 2.622 0.000 0.756 373 Cu 1 11.000 5.686 5.686 0.000 -0.373 374 Cu 1 11.000 5.685 5.685 0.000 -0.370 375 Cu 1 11.000 5.688 5.688 0.000 -0.377 376 Cu 1 11.000 5.687 5.687 0.000 -0.375 377 O 2 6.000 2.623 2.623 0.000 0.755 378 O 2 6.000 2.622 2.622 0.000 0.756 379 Cu 1 11.000 5.688 5.688 0.000 -0.376 380 Cu 1 11.000 5.684 5.684 0.000 -0.369 381 Cu 1 11.000 5.688 5.688 -0.000 -0.376 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.623 2.623 0.000 0.754 384 O 2 6.000 2.622 2.622 0.000 0.755 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.725 92 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.725 350 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.650647935806774 -------- Informations at step = 8 ------------ Optimization Method = BFGS Total Energy = -14340.6506479358 Internal Pressure [bar] = -1160.4396670733 Real energy change = -0.0349615044 Predicted change in energy = -0.0001478665 Scaling factor = 0.0000000000 Step size = 0.0072160502 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1908.120 Convergence check : Max. step size = 0.0072160502 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0005576736 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0045187462 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0004261843 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -1260.4396670733 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 9 -------------------------- CELL| Volume [angstrom^3]: 4804.096 CELL| Vector a [angstrom]: 16.869 0.000 0.000 |a| = 16.869 CELL| Vector b [angstrom]: -0.007 16.876 0.000 |b| = 16.876 CELL| Vector c [angstrom]: 0.007 0.002 16.875 |c| = 16.875 CELL| Angle (b,c), alpha [degree]: 89.992 CELL| Angle (a,c), beta [degree]: 89.977 CELL| Angle (a,b), gamma [degree]: 90.025 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409455 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413423 PW_GRID| Information for grid number 41 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3217E-02 Volume (a.u.^3) 32419.6503 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 42 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32419.6503 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 43 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8686E-01 Volume (a.u.^3) 32419.6503 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 44 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5066 Volume (a.u.^3) 32419.6503 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 41 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 42 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 43 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 44 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.3 0.00008878 -14340.6332660728 -1.43E+04 2 OT LS 0.45E-01 5.7 -14340.6108568926 3 OT CG 0.45E-01 13.5 0.00007556 -14340.6285333951 4.73E-03 4 OT LS 0.13E-01 5.7 -14340.6224785569 5 OT CG 0.13E-01 13.2 0.00007262 -14340.6269795941 1.55E-03 6 OT LS 0.34E-02 5.6 -14340.6253624021 7 OT CG 0.34E-02 13.1 0.00007188 -14340.6265501232 4.29E-04 8 OT LS 0.91E-03 5.6 -14340.6261165535 9 OT CG 0.91E-03 13.2 0.00007168 -14340.6264340121 1.16E-04 10 OT LS 0.24E-03 5.7 -14340.6263176138 11 OT CG 0.24E-03 13.2 0.00007162 -14340.6264027717 3.12E-05 12 OT LS 0.66E-04 5.8 -14340.6263715107 13 OT CG 0.66E-04 13.2 0.00007161 -14340.6263943765 8.40E-06 14 OT LS 0.18E-04 5.6 -14340.6263859799 15 OT CG 0.18E-04 13.1 0.00007160 -14340.6263921212 2.26E-06 16 OT LS 0.47E-05 5.6 -14340.6263898659 17 OT CG 0.47E-05 13.1 0.00007160 -14340.6263915154 6.06E-07 18 OT LS 0.13E-05 5.6 -14340.6263909096 19 OT CG 0.13E-05 13.1 0.00007160 -14340.6263913527 1.63E-07 20 OT LS 0.34E-06 5.7 -14340.6263911900 21 OT CG 0.34E-06 13.5 0.00007160 -14340.6263913090 4.37E-08 22 OT LS 0.92E-07 5.6 -14340.6263912653 23 OT CG 0.92E-07 13.3 0.00007160 -14340.6263912973 1.17E-08 24 OT LS 0.25E-07 5.6 -14340.6263912855 25 OT CG 0.25E-07 13.2 0.00007160 -14340.6263912941 3.16E-09 26 OT LS 0.66E-08 5.6 -14340.6263912910 27 OT CG 0.66E-08 13.1 0.00007160 -14340.6263912933 8.48E-10 28 OT LS 0.18E-08 5.6 -14340.6263912924 29 OT CG 0.18E-08 13.2 0.00007160 -14340.6263912930 2.27E-10 30 OT LS 0.48E-09 5.7 -14340.6263912928 31 OT CG 0.48E-09 13.3 0.00007160 -14340.6263912930 6.00E-11 32 OT LS 0.13E-09 5.7 -14340.6263912929 33 OT CG 0.13E-09 13.2 0.00007160 -14340.6263912930 1.82E-11 34 OT LS 0.35E-10 5.7 -14340.6263912929 35 OT CG 0.35E-10 13.1 0.00007160 -14340.6263912930 5.46E-12 36 OT LS 0.71E-10 5.6 -14340.6263912929 37 OT CG 0.71E-10 13.1 0.00007160 -14340.6263912929 1.09E-11 38 OT LS 0.23E-10 5.6 -14340.6263912929 39 OT CG 0.23E-10 13.3 0.00007160 -14340.6263912929 0.00E+00 40 OT LS 0.45E-10 5.8 -14340.6263912929 41 OT CG 0.45E-10 13.3 0.00007160 -14340.6263912929 7.28E-12 42 OT LS 0.90E-10 5.6 -14340.6263912929 43 OT CG 0.90E-10 13.2 0.00007160 -14340.6263912929 1.09E-11 44 OT LS 0.28E-10 5.6 -14340.6263912929 45 OT CG 0.28E-10 13.2 0.00007160 -14340.6263912929 1.82E-12 46 OT LS 0.55E-10 5.6 -14340.6263912929 47 OT CG 0.55E-10 13.1 0.00007160 -14340.6263912929 9.09E-12 48 OT LS 0.18E-10 5.6 -14340.6263912929 49 OT CG 0.18E-10 13.2 0.00007160 -14340.6263912929 -1.82E-12 50 OT LS 0.36E-10 5.6 -14340.6263912929 51 OT CG 0.36E-10 13.3 0.00007160 -14340.6263912929 7.28E-12 52 OT LS 0.71E-10 5.7 -14340.6263912929 53 OT CG 0.71E-10 13.2 0.00007160 -14340.6263912929 9.09E-12 54 OT LS 0.19E-10 5.6 -14340.6263912929 55 OT CG 0.19E-10 13.1 0.00007160 -14340.6263912929 3.64E-12 56 OT LS 0.38E-10 5.6 -14340.6263912929 57 OT CG 0.38E-10 14.4 0.00007160 -14340.6263912929 3.64E-12 58 OT LS 0.75E-10 5.6 -14340.6263912929 59 OT CG 0.75E-10 13.1 0.00007160 -14340.6263912929 1.09E-11 60 OT LS 0.21E-10 5.6 -14340.6263912929 61 OT CG 0.21E-10 13.2 0.00007160 -14340.6263912929 3.64E-12 62 OT LS 0.42E-10 5.8 -14340.6263912929 63 OT CG 0.42E-10 13.1 0.00007160 -14340.6263912929 3.64E-12 64 OT LS 0.84E-10 5.6 -14340.6263912929 65 OT CG 0.84E-10 13.1 0.00007160 -14340.6263912929 9.09E-12 66 OT LS 0.22E-10 5.6 -14340.6263912929 67 OT CG 0.22E-10 13.2 0.00007160 -14340.6263912929 3.64E-12 68 OT LS 0.44E-10 5.6 -14340.6263912929 69 OT CG 0.44E-10 15.1 0.00007160 -14340.6263912929 7.28E-12 70 OT LS 0.16E-10 5.6 -14340.6263912929 71 OT CG 0.16E-10 15.1 0.00007160 -14340.6263912929 -1.82E-12 72 OT LS 0.31E-10 5.6 -14340.6263912929 73 OT CG 0.31E-10 13.1 0.00007160 -14340.6263912929 5.46E-12 74 OT LS 0.63E-10 5.6 -14340.6263912928 75 OT CG 0.63E-10 15.1 0.00007160 -14340.6263912928 9.09E-12 76 OT LS 0.18E-10 5.6 -14340.6263912928 77 OT CG 0.18E-10 13.1 0.00007160 -14340.6263912928 1.82E-12 78 OT LS 0.36E-10 5.7 -14340.6263912928 79 OT CG 0.36E-10 13.1 0.00007160 -14340.6263912928 3.64E-12 80 OT LS 0.71E-10 5.8 -14340.6263912928 81 OT CG 0.71E-10 13.1 0.00007160 -14340.6263912928 9.09E-12 82 OT LS 0.17E-10 5.6 -14340.6263912928 83 OT CG 0.17E-10 13.2 0.00007160 -14340.6263912928 3.64E-12 84 OT LS 0.69E-10 5.7 -14340.6263912928 85 OT CG 0.69E-10 13.1 0.00007160 -14340.6263912928 7.28E-12 86 OT LS 0.16E-10 5.6 -14340.6263912928 87 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912928 3.64E-12 88 OT LS 0.32E-10 5.8 -14340.6263912928 89 OT CG 0.32E-10 13.3 0.00007160 -14340.6263912928 3.64E-12 90 OT LS 0.64E-10 5.6 -14340.6263912928 91 OT CG 0.64E-10 13.1 0.00007160 -14340.6263912928 7.28E-12 92 OT LS 0.17E-10 5.6 -14340.6263912928 93 OT CG 0.17E-10 13.1 0.00007160 -14340.6263912928 1.82E-12 94 OT LS 0.33E-10 5.7 -14340.6263912928 95 OT CG 0.33E-10 13.1 0.00007160 -14340.6263912928 5.46E-12 96 OT LS 0.67E-10 5.6 -14340.6263912928 97 OT CG 0.67E-10 13.1 0.00007160 -14340.6263912928 9.09E-12 98 OT LS 0.20E-10 5.7 -14340.6263912928 99 OT CG 0.20E-10 13.4 0.00007160 -14340.6263912928 0.00E+00 100 OT LS 0.40E-10 5.6 -14340.6263912928 101 OT CG 0.40E-10 13.2 0.00007160 -14340.6263912928 7.28E-12 102 OT LS 0.81E-10 5.6 -14340.6263912928 103 OT CG 0.81E-10 13.1 0.00007160 -14340.6263912928 1.09E-11 104 OT LS 0.22E-10 5.7 -14340.6263912928 105 OT CG 0.22E-10 13.1 0.00007160 -14340.6263912928 0.00E+00 106 OT LS 0.44E-10 5.6 -14340.6263912928 107 OT CG 0.44E-10 13.2 0.00007160 -14340.6263912928 7.28E-12 108 OT LS 0.88E-10 5.6 -14340.6263912928 109 OT CG 0.88E-10 13.4 0.00007160 -14340.6263912927 1.27E-11 110 OT LS 0.24E-10 5.6 -14340.6263912927 111 OT CG 0.24E-10 13.1 0.00007160 -14340.6263912927 1.82E-12 112 OT LS 0.49E-10 5.6 -14340.6263912927 113 OT CG 0.49E-10 13.1 0.00007160 -14340.6263912927 5.46E-12 114 OT LS 0.97E-10 5.6 -14340.6263912927 115 OT CG 0.97E-10 14.4 0.00007160 -14340.6263912927 1.46E-11 116 OT LS 0.27E-10 5.6 -14340.6263912927 117 OT CG 0.27E-10 13.3 0.00007160 -14340.6263912927 3.64E-12 118 OT LS 0.55E-10 5.7 -14340.6263912927 119 OT CG 0.55E-10 14.9 0.00007160 -14340.6263912927 7.28E-12 120 OT LS 0.25E-10 5.6 -14340.6263912927 121 OT CG 0.25E-10 13.1 0.00007160 -14340.6263912927 1.82E-12 122 OT LS 0.49E-10 5.6 -14340.6263912927 123 OT CG 0.49E-10 13.1 0.00007160 -14340.6263912927 5.46E-12 124 OT LS 0.14E-10 5.6 -14340.6263912927 125 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912927 3.64E-12 126 OT LS 0.56E-10 5.8 -14340.6263912927 127 OT CG 0.56E-10 13.2 0.00007160 -14340.6263912927 5.46E-12 128 OT LS 0.14E-10 5.7 -14340.6263912927 129 OT CG 0.14E-10 13.5 0.00007160 -14340.6263912927 3.64E-12 130 OT LS 0.29E-10 6.9 -14340.6263912927 131 OT CG 0.29E-10 14.5 0.00007160 -14340.6263912927 3.64E-12 132 OT LS 0.57E-10 5.6 -14340.6263912927 133 OT CG 0.57E-10 13.1 0.00007160 -14340.6263912927 5.46E-12 134 OT LS 0.17E-10 5.6 -14340.6263912927 135 OT CG 0.17E-10 13.2 0.00007160 -14340.6263912927 0.00E+00 136 OT LS 0.33E-10 5.7 -14340.6263912927 137 OT CG 0.33E-10 13.2 0.00007160 -14340.6263912927 9.09E-12 138 OT LS 0.15E-10 5.7 -14340.6263912927 139 OT CG 0.15E-10 13.1 0.00007160 -14340.6263912927 0.00E+00 140 OT LS 0.30E-10 5.6 -14340.6263912927 141 OT CG 0.30E-10 13.1 0.00007160 -14340.6263912927 3.64E-12 142 OT LS 0.60E-10 5.6 -14340.6263912927 143 OT CG 0.60E-10 13.1 0.00007160 -14340.6263912927 7.28E-12 144 OT LS 0.18E-10 5.6 -14340.6263912927 145 OT CG 0.18E-10 14.9 0.00007160 -14340.6263912927 3.64E-12 146 OT LS 0.37E-10 5.6 -14340.6263912927 147 OT CG 0.37E-10 13.3 0.00007160 -14340.6263912927 5.46E-12 148 OT LS 0.14E-10 5.7 -14340.6263912927 149 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912927 0.00E+00 150 OT LS 0.28E-10 5.6 -14340.6263912927 151 OT CG 0.28E-10 13.1 0.00007160 -14340.6263912927 3.64E-12 152 OT LS 0.56E-10 5.6 -14340.6263912927 153 OT CG 0.56E-10 13.1 0.00007160 -14340.6263912926 5.46E-12 154 OT LS 0.14E-10 5.6 -14340.6263912926 155 OT CG 0.14E-10 13.4 0.00007160 -14340.6263912926 1.82E-12 156 OT LS 0.28E-10 5.6 -14340.6263912926 157 OT CG 0.28E-10 13.2 0.00007160 -14340.6263912926 3.64E-12 158 OT LS 0.56E-10 5.6 -14340.6263912926 159 OT CG 0.56E-10 13.1 0.00007160 -14340.6263912926 9.09E-12 160 OT LS 0.14E-10 5.6 -14340.6263912926 161 OT CG 0.14E-10 13.1 0.00007160 -14340.6263912926 0.00E+00 162 OT LS 0.28E-10 5.6 -14340.6263912926 163 OT CG 0.28E-10 13.1 0.00007160 -14340.6263912926 3.64E-12 164 OT LS 0.57E-10 5.6 -14340.6263912926 165 OT CG 0.57E-10 13.2 0.00007160 -14340.6263912926 7.28E-12 166 OT LS 0.13E-10 7.3 -14340.6263912926 167 OT CG 0.13E-10 13.3 0.00007160 -14340.6263912926 3.64E-12 168 OT LS 0.26E-10 5.7 -14340.6263912926 169 OT CG 0.26E-10 13.1 0.00007160 -14340.6263912926 3.64E-12 170 OT LS 0.52E-10 5.6 -14340.6263912926 171 OT CG 0.52E-10 13.1 0.00007160 -14340.6263912926 9.09E-12 172 OT LS 0.16E-10 7.3 -14340.6263912926 173 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912926 0.00E+00 174 OT LS 0.32E-10 5.6 -14340.6263912926 175 OT CG 0.32E-10 13.2 0.00007160 -14340.6263912926 1.82E-12 176 OT LS 0.64E-10 5.6 -14340.6263912926 177 OT CG 0.64E-10 13.1 0.00007160 -14340.6263912926 7.28E-12 178 OT LS 0.17E-10 5.6 -14340.6263912926 179 OT CG 0.17E-10 13.1 0.00007160 -14340.6263912926 5.46E-12 180 OT LS 0.33E-10 5.6 -14340.6263912926 181 OT CG 0.33E-10 13.5 0.00007160 -14340.6263912926 1.82E-12 182 OT LS 0.66E-10 5.6 -14340.6263912926 183 OT CG 0.66E-10 14.9 0.00007160 -14340.6263912926 9.09E-12 184 OT LS 0.16E-10 5.7 -14340.6263912926 185 OT CG 0.16E-10 13.1 0.00007160 -14340.6263912926 1.82E-12 186 OT LS 0.32E-10 5.7 -14340.6263912926 187 OT CG 0.32E-10 13.3 0.00007160 -14340.6263912926 7.28E-12 188 OT LS 0.65E-10 5.6 -14340.6263912926 189 OT CG 0.65E-10 13.1 0.00007160 -14340.6263912926 5.46E-12 190 OT LS 0.16E-10 5.6 -14340.6263912926 191 OT CG 0.16E-10 13.0 0.00007160 -14340.6263912926 1.82E-12 192 OT LS 0.31E-10 7.2 -14340.6263912926 193 OT CG 0.31E-10 13.2 0.00007160 -14340.6263912926 3.64E-12 194 OT LS 0.63E-10 5.7 -14340.6263912926 195 OT CG 0.63E-10 13.1 0.00007160 -14340.6263912926 9.09E-12 196 OT LS 0.20E-10 5.7 -14340.6263912925 197 OT CG 0.20E-10 13.1 0.00007160 -14340.6263912925 1.82E-12 198 OT LS 0.40E-10 5.6 -14340.6263912925 199 OT CG 0.40E-10 13.0 0.00007160 -14340.6263912925 3.64E-12 200 OT LS 0.80E-10 5.6 -14340.6263912925 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995114795 0.0004885205 Core density on regular grids: 3583.9999683004 -0.0000316996 Total charge density on r-space grids: 0.0004568209 Total charge density g-space grids: 0.0004568209 Overlap energy of the core charge distribution: 0.00003280290873 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.91171681023843 Hartree energy: 2735.84701367071375 Exchange-correlation energy: -2446.77023862733267 Dispersion energy: -3.54477822640550 DFT+U energy: 20.39431176211978 Total energy: -14340.62639129253694 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000146962 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.379698 5.379699 0.240603 -0.000000 2 Cu 1 5.380760 5.380760 0.238480 -0.000000 3 Cu 1 5.380823 5.380823 0.238353 -0.000000 4 Cu 1 5.382516 5.382516 0.234969 -0.000000 5 O 2 3.234863 3.234862 -0.469725 0.000000 6 O 2 3.238512 3.238512 -0.477024 0.000000 7 Cu 1 5.381635 5.381635 0.236731 0.000000 8 Cu 1 5.380744 5.380744 0.238511 0.000000 9 Cu 1 5.383103 5.383103 0.233795 -0.000000 10 Cu 1 5.377862 5.377862 0.244276 -0.000000 11 O 2 3.237383 3.237383 -0.474766 0.000000 12 O 2 3.235880 3.235880 -0.471761 0.000000 13 Cu 1 5.380273 5.380273 0.239453 0.000000 14 Cu 1 5.387504 5.387504 0.224992 -0.000000 15 Cu 1 5.380319 5.380319 0.239362 -0.000000 16 Cu 1 5.382722 5.382722 0.234557 -0.000000 17 O 2 3.235650 3.235650 -0.471299 0.000000 18 O 2 3.233316 3.233316 -0.466633 0.000000 19 Cu 1 5.379821 5.379821 0.240358 -0.000000 20 Cu 1 5.386604 5.386604 0.226791 0.000000 21 Cu 1 5.381391 5.381391 0.237217 -0.000000 22 Cu 1 5.382920 5.382920 0.234159 -0.000000 23 O 2 3.235419 3.235419 -0.470838 0.000000 24 O 2 3.234891 3.234891 -0.469782 0.000000 25 Cu 1 5.382448 5.382448 0.235105 -0.000000 26 Cu 1 5.385908 5.385908 0.228185 -0.000000 27 Cu 1 5.379996 5.379996 0.240008 -0.000000 28 Cu 1 5.381756 5.381756 0.236488 0.000000 29 O 2 3.236412 3.236412 -0.472823 0.000000 30 O 2 3.237972 3.237972 -0.475945 0.000000 31 Cu 1 5.382996 5.382996 0.234008 -0.000000 32 Cu 1 5.382364 5.382364 0.235273 -0.000000 33 Cu 1 5.382736 5.382736 0.234528 -0.000000 34 Cu 1 5.380943 5.380943 0.238113 -0.000000 35 O 2 3.239205 3.239205 -0.478411 0.000000 36 O 2 3.237462 3.237462 -0.474923 0.000000 37 Cu 1 5.383773 5.383773 0.232455 -0.000000 38 Cu 1 5.384022 5.384022 0.231955 -0.000000 39 Cu 1 5.376674 5.376675 0.246651 -0.000000 40 Cu 1 5.384520 5.384520 0.230959 -0.000000 41 O 2 3.235111 3.235111 -0.470221 0.000000 42 O 2 3.236031 3.236031 -0.472062 0.000000 43 Cu 1 5.384995 5.384995 0.230009 -0.000000 44 Cu 1 5.387949 5.387949 0.224102 -0.000000 45 Cu 1 5.377514 5.377514 0.244972 -0.000000 46 Cu 1 5.385849 5.385849 0.228303 -0.000000 47 O 2 3.235234 3.235234 -0.470468 0.000000 48 O 2 3.235911 3.235911 -0.471821 0.000000 49 Cu 1 5.385350 5.385351 0.229299 -0.000000 50 Cu 1 5.383302 5.383302 0.233397 -0.000000 51 Cu 1 5.380379 5.380379 0.239243 -0.000000 52 Cu 1 5.383378 5.383378 0.233243 0.000000 53 O 2 3.233910 3.233910 -0.467819 0.000000 54 O 2 3.237472 3.237472 -0.474944 0.000000 55 Cu 1 5.386499 5.386500 0.227001 -0.000000 56 Cu 1 5.380782 5.380782 0.238436 -0.000000 57 Cu 1 5.382537 5.382537 0.234927 -0.000000 58 Cu 1 5.379615 5.379615 0.240770 -0.000000 59 O 2 3.233921 3.233920 -0.467841 0.000000 60 O 2 3.240204 3.240204 -0.480407 0.000000 61 Cu 1 5.381773 5.381773 0.236454 -0.000000 62 Cu 1 5.382343 5.382343 0.235313 -0.000000 63 Cu 1 5.380015 5.380015 0.239969 0.000000 64 Cu 1 5.381498 5.381499 0.237003 -0.000000 65 O 2 3.236538 3.236538 -0.473076 0.000000 66 O 2 3.238355 3.238355 -0.476710 0.000000 67 Cu 1 5.383380 5.383380 0.233239 -0.000000 68 Cu 1 5.384237 5.384237 0.231525 -0.000000 69 Cu 1 5.374263 5.374263 0.251475 -0.000000 70 Cu 1 5.380674 5.380674 0.238651 0.000000 71 O 2 3.239591 3.239591 -0.479182 0.000000 72 O 2 3.239067 3.239067 -0.478133 0.000000 73 Cu 1 5.377944 5.377944 0.244113 -0.000000 74 Cu 1 5.383466 5.383467 0.233067 -0.000000 75 Cu 1 5.381900 5.381900 0.236201 -0.000000 76 Cu 1 5.381718 5.381718 0.236564 -0.000000 77 O 2 3.236394 3.236394 -0.472789 0.000000 78 O 2 3.239469 3.239469 -0.478938 0.000000 79 Cu 1 5.382574 5.382574 0.234851 -0.000000 80 Cu 1 5.384706 5.384706 0.230589 0.000000 81 Cu 1 5.380335 5.380335 0.239330 -0.000000 82 Cu 1 5.381848 5.381848 0.236304 -0.000000 83 O 2 3.237478 3.237478 -0.474957 0.000000 84 O 2 3.238535 3.238535 -0.477070 -0.000000 85 Cu 1 5.380287 5.380287 0.239426 0.000000 86 Cu 1 5.384146 5.384146 0.231708 0.000000 87 Cu 1 5.382696 5.382696 0.234609 -0.000000 88 Cu 1 5.377763 5.377763 0.244474 -0.000000 89 O 2 3.233201 3.233201 -0.466401 0.000000 90 O 2 3.235964 3.235964 -0.471928 0.000000 91 Cu 1 5.381633 5.381633 0.236734 0.000000 92 Cu 1 5.382590 5.382590 0.234820 0.000000 93 Cu 1 5.380939 5.380939 0.238123 -0.000000 94 Cu 1 5.380424 5.380425 0.239151 -0.000000 95 O 2 3.234538 3.234538 -0.469075 0.000000 96 O 2 3.235786 3.235786 -0.471571 0.000000 97 Cu 1 5.380089 5.380089 0.239823 -0.000000 98 Cu 1 5.383132 5.383132 0.233736 0.000000 99 Cu 1 5.382581 5.382581 0.234838 -0.000000 100 Cu 1 5.380288 5.380288 0.239423 -0.000000 101 O 2 3.236602 3.236602 -0.473203 0.000000 102 O 2 3.236791 3.236791 -0.473582 0.000000 103 Cu 1 5.384801 5.384801 0.230398 -0.000000 104 Cu 1 5.382221 5.382221 0.235559 -0.000000 105 Cu 1 5.378698 5.378698 0.242604 0.000000 106 Cu 1 5.379634 5.379634 0.240733 -0.000000 107 O 2 3.237587 3.237587 -0.475174 0.000000 108 O 2 3.239070 3.239070 -0.478140 0.000000 109 Cu 1 5.381990 5.381990 0.236020 -0.000000 110 Cu 1 5.384227 5.384227 0.231546 -0.000000 111 Cu 1 5.383132 5.383132 0.233736 -0.000000 112 Cu 1 5.380660 5.380660 0.238680 -0.000000 113 O 2 3.237466 3.237466 -0.474931 0.000000 114 O 2 3.236967 3.236967 -0.473935 0.000000 115 Cu 1 5.383730 5.383730 0.232541 -0.000000 116 Cu 1 5.385957 5.385957 0.228086 -0.000000 117 Cu 1 5.380263 5.380263 0.239474 -0.000000 118 Cu 1 5.380549 5.380549 0.238902 0.000000 119 O 2 3.235582 3.235582 -0.471165 0.000000 120 O 2 3.234721 3.234721 -0.469442 0.000000 121 Cu 1 5.379966 5.379966 0.240068 -0.000000 122 Cu 1 5.378070 5.378070 0.243861 0.000000 123 Cu 1 5.380885 5.380885 0.238230 0.000000 124 Cu 1 5.383735 5.383735 0.232530 0.000000 125 O 2 3.238689 3.238689 -0.477378 -0.000000 126 O 2 3.240191 3.240191 -0.480382 0.000000 127 Cu 1 5.380805 5.380805 0.238390 -0.000000 128 Cu 1 5.380385 5.380385 0.239231 -0.000000 129 Cu 1 5.380700 5.380700 0.238601 -0.000000 130 Cu 1 5.383194 5.383194 0.233612 -0.000000 131 O 2 3.242509 3.242509 -0.485018 0.000000 132 O 2 3.239358 3.239358 -0.478717 0.000000 133 Cu 1 5.379523 5.379523 0.240953 0.000000 134 Cu 1 5.382224 5.382224 0.235553 -0.000000 135 Cu 1 5.379137 5.379137 0.241725 -0.000000 136 Cu 1 5.381929 5.381929 0.236141 -0.000000 137 O 2 3.237463 3.237463 -0.474926 0.000000 138 O 2 3.238456 3.238456 -0.476912 0.000000 139 Cu 1 5.382464 5.382464 0.235073 0.000000 140 Cu 1 5.381811 5.381811 0.236377 0.000000 141 Cu 1 5.377342 5.377342 0.245316 -0.000000 142 Cu 1 5.383510 5.383510 0.232981 -0.000000 143 O 2 3.235743 3.235743 -0.471487 -0.000000 144 O 2 3.240759 3.240759 -0.481519 0.000000 145 Cu 1 5.381670 5.381670 0.236661 -0.000000 146 Cu 1 5.382069 5.382069 0.235862 -0.000000 147 Cu 1 5.382228 5.382228 0.235544 -0.000000 148 Cu 1 5.387507 5.387507 0.224985 0.000000 149 O 2 3.239109 3.239109 -0.478218 0.000000 150 O 2 3.232474 3.232473 -0.464947 0.000000 151 Cu 1 5.384216 5.384216 0.231568 -0.000000 152 Cu 1 5.378750 5.378750 0.242500 -0.000000 153 Cu 1 5.382508 5.382508 0.234983 -0.000000 154 Cu 1 5.385260 5.385260 0.229481 -0.000000 155 O 2 3.238694 3.238694 -0.477387 0.000000 156 O 2 3.233173 3.233173 -0.466346 0.000000 157 Cu 1 5.384285 5.384285 0.231430 0.000000 158 Cu 1 5.383502 5.383502 0.232996 -0.000000 159 Cu 1 5.379826 5.379826 0.240348 -0.000000 160 Cu 1 5.381950 5.381950 0.236099 -0.000000 161 O 2 3.234228 3.234228 -0.468457 0.000000 162 O 2 3.233543 3.233543 -0.467085 0.000000 163 Cu 1 5.380396 5.380396 0.239208 -0.000000 164 Cu 1 5.383638 5.383638 0.232725 0.000000 165 Cu 1 5.376429 5.376429 0.247143 -0.000000 166 Cu 1 5.383887 5.383887 0.232226 -0.000000 167 O 2 3.238682 3.238682 -0.477363 0.000000 168 O 2 3.236532 3.236532 -0.473065 0.000000 169 Cu 1 5.384173 5.384173 0.231654 -0.000000 170 Cu 1 5.383430 5.383431 0.233139 -0.000000 171 Cu 1 5.378518 5.378518 0.242964 0.000000 172 Cu 1 5.381242 5.381242 0.237516 -0.000000 173 O 2 3.235925 3.235925 -0.471851 0.000000 174 O 2 3.235543 3.235543 -0.471087 0.000000 175 Cu 1 5.381634 5.381634 0.236731 0.000000 176 Cu 1 5.382973 5.382973 0.234055 -0.000000 177 Cu 1 5.384499 5.384499 0.231002 0.000000 178 Cu 1 5.381818 5.381818 0.236364 -0.000000 179 O 2 3.239329 3.239329 -0.478657 0.000000 180 O 2 3.238037 3.238037 -0.476074 -0.000000 181 Cu 1 5.384280 5.384280 0.231440 -0.000000 182 Cu 1 5.385328 5.385328 0.229344 -0.000000 183 Cu 1 5.383181 5.383181 0.233639 -0.000000 184 Cu 1 5.383682 5.383682 0.232635 0.000000 185 O 2 3.237864 3.237864 -0.475727 0.000000 186 O 2 3.233578 3.233578 -0.467155 0.000000 187 Cu 1 5.380612 5.380612 0.238777 -0.000000 188 Cu 1 5.382758 5.382758 0.234485 0.000000 189 Cu 1 5.377626 5.377626 0.244748 -0.000000 190 Cu 1 5.382642 5.382642 0.234717 -0.000000 191 O 2 3.239061 3.239061 -0.478121 0.000000 192 O 2 3.235578 3.235577 -0.471155 0.000000 193 Cu 1 5.387488 5.387488 0.225025 -0.000000 194 Cu 1 5.386205 5.386205 0.227590 -0.000000 195 Cu 1 5.383249 5.383249 0.233502 -0.000000 196 Cu 1 5.379494 5.379494 0.241013 -0.000000 197 O 2 3.232657 3.232657 -0.465314 0.000000 198 O 2 3.233849 3.233849 -0.467699 0.000000 199 Cu 1 5.379997 5.379997 0.240006 -0.000000 200 Cu 1 5.383060 5.383060 0.233880 0.000000 201 Cu 1 5.383429 5.383429 0.233142 0.000000 202 Cu 1 5.381187 5.381187 0.237625 -0.000000 203 O 2 3.234768 3.234768 -0.469535 0.000000 204 O 2 3.234966 3.234966 -0.469932 0.000000 205 Cu 1 5.381464 5.381465 0.237071 -0.000000 206 Cu 1 5.382689 5.382689 0.234623 -0.000000 207 Cu 1 5.381994 5.381995 0.236011 -0.000000 208 Cu 1 5.380976 5.380976 0.238048 -0.000000 209 O 2 3.237434 3.237434 -0.474867 0.000000 210 O 2 3.234927 3.234927 -0.469854 0.000000 211 Cu 1 5.380708 5.380708 0.238584 -0.000000 212 Cu 1 5.383060 5.383060 0.233880 0.000000 213 Cu 1 5.379882 5.379882 0.240235 -0.000000 214 Cu 1 5.381958 5.381958 0.236084 -0.000000 215 O 2 3.233416 3.233416 -0.466832 0.000000 216 O 2 3.233592 3.233592 -0.467185 0.000000 217 Cu 1 5.379752 5.379752 0.240495 0.000000 218 Cu 1 5.382030 5.382030 0.235941 -0.000000 219 Cu 1 5.379086 5.379086 0.241827 -0.000000 220 Cu 1 5.383213 5.383213 0.233573 -0.000000 221 O 2 3.238368 3.238368 -0.476735 0.000000 222 O 2 3.240740 3.240740 -0.481480 0.000000 223 Cu 1 5.382133 5.382133 0.235735 -0.000000 224 Cu 1 5.383360 5.383360 0.233280 0.000000 225 Cu 1 5.382560 5.382560 0.234880 -0.000000 226 Cu 1 5.383854 5.383854 0.232293 0.000000 227 O 2 3.236014 3.236014 -0.472028 0.000000 228 O 2 3.237001 3.237001 -0.474002 0.000000 229 Cu 1 5.381225 5.381225 0.237550 -0.000000 230 Cu 1 5.382280 5.382280 0.235440 -0.000000 231 Cu 1 5.379227 5.379227 0.241545 -0.000000 232 Cu 1 5.383640 5.383640 0.232719 0.000000 233 O 2 3.239286 3.239286 -0.478572 0.000000 234 O 2 3.235836 3.235836 -0.471672 0.000000 235 Cu 1 5.377937 5.377937 0.244126 -0.000000 236 Cu 1 5.382384 5.382384 0.235232 0.000000 237 Cu 1 5.380640 5.380640 0.238721 0.000000 238 Cu 1 5.381942 5.381942 0.236117 -0.000000 239 O 2 3.238648 3.238648 -0.477296 0.000000 240 O 2 3.238337 3.238337 -0.476674 0.000000 241 Cu 1 5.377838 5.377838 0.244323 0.000000 242 Cu 1 5.382978 5.382978 0.234045 -0.000000 243 Cu 1 5.380679 5.380679 0.238642 -0.000000 244 Cu 1 5.386165 5.386165 0.227669 -0.000000 245 O 2 3.238911 3.238911 -0.477822 0.000000 246 O 2 3.233730 3.233730 -0.467460 0.000000 247 Cu 1 5.379460 5.379460 0.241081 0.000000 248 Cu 1 5.379506 5.379506 0.240989 -0.000000 249 Cu 1 5.381244 5.381244 0.237512 -0.000000 250 Cu 1 5.383966 5.383966 0.232068 -0.000000 251 O 2 3.236155 3.236155 -0.472309 0.000000 252 O 2 3.236809 3.236808 -0.473617 0.000000 253 Cu 1 5.384787 5.384787 0.230426 -0.000000 254 Cu 1 5.382921 5.382921 0.234159 0.000000 255 Cu 1 5.380556 5.380556 0.238889 0.000000 256 Cu 1 5.379612 5.379612 0.240776 -0.000000 257 O 2 3.233157 3.233157 -0.466314 0.000000 258 O 2 3.236077 3.236077 -0.472154 0.000000 259 Cu 1 5.382428 5.382428 0.235144 -0.000000 260 Cu 1 5.383437 5.383437 0.233125 -0.000000 261 Cu 1 5.380209 5.380209 0.239581 0.000000 262 Cu 1 5.382015 5.382015 0.235970 0.000000 263 O 2 3.237196 3.237196 -0.474392 0.000000 264 O 2 3.234934 3.234934 -0.469868 0.000000 265 Cu 1 5.379451 5.379451 0.241098 -0.000000 266 Cu 1 5.389353 5.389353 0.221295 0.000000 267 Cu 1 5.382398 5.382398 0.235204 -0.000000 268 Cu 1 5.376642 5.376642 0.246717 0.000000 269 O 2 3.232982 3.232982 -0.465965 0.000000 270 O 2 3.234401 3.234401 -0.468802 0.000000 271 Cu 1 5.382194 5.382194 0.235611 0.000000 272 Cu 1 5.384506 5.384506 0.230988 -0.000000 273 Cu 1 5.383329 5.383329 0.233342 0.000000 274 Cu 1 5.380037 5.380037 0.239926 -0.000000 275 O 2 3.235337 3.235337 -0.470675 0.000000 276 O 2 3.237949 3.237949 -0.475898 0.000000 277 Cu 1 5.384614 5.384614 0.230772 -0.000000 278 Cu 1 5.385453 5.385453 0.229094 0.000000 279 Cu 1 5.382687 5.382687 0.234626 -0.000000 280 Cu 1 5.379110 5.379110 0.241780 -0.000000 281 O 2 3.234257 3.234257 -0.468513 0.000000 282 O 2 3.232619 3.232619 -0.465239 0.000000 283 Cu 1 5.382496 5.382496 0.235008 -0.000000 284 Cu 1 5.384351 5.384351 0.231298 -0.000000 285 Cu 1 5.383077 5.383077 0.233847 -0.000000 286 Cu 1 5.379455 5.379455 0.241091 -0.000000 287 O 2 3.232159 3.232159 -0.464319 0.000000 288 O 2 3.237058 3.237058 -0.474115 0.000000 289 Cu 1 5.381569 5.381569 0.236861 -0.000000 290 Cu 1 5.385093 5.385093 0.229814 -0.000000 291 Cu 1 5.385366 5.385366 0.229268 0.000000 292 Cu 1 5.384743 5.384743 0.230515 -0.000000 293 O 2 3.232916 3.232916 -0.465832 0.000000 294 O 2 3.234111 3.234110 -0.468221 0.000000 295 Cu 1 5.381544 5.381545 0.236911 -0.000000 296 Cu 1 5.383224 5.383224 0.233552 -0.000000 297 Cu 1 5.381895 5.381895 0.236210 -0.000000 298 Cu 1 5.380872 5.380872 0.238256 -0.000000 299 O 2 3.233101 3.233101 -0.466202 0.000000 300 O 2 3.238287 3.238287 -0.476575 -0.000000 301 Cu 1 5.379440 5.379440 0.241121 -0.000000 302 Cu 1 5.385675 5.385676 0.228649 -0.000000 303 Cu 1 5.379195 5.379195 0.241611 -0.000000 304 Cu 1 5.382344 5.382344 0.235311 -0.000000 305 O 2 3.234927 3.234927 -0.469854 0.000000 306 O 2 3.234659 3.234659 -0.469317 0.000000 307 Cu 1 5.383690 5.383691 0.232619 -0.000000 308 Cu 1 5.387565 5.387565 0.224869 -0.000000 309 Cu 1 5.382957 5.382957 0.234085 -0.000000 310 Cu 1 5.380117 5.380117 0.239766 -0.000000 311 O 2 3.234016 3.234016 -0.468032 0.000000 312 O 2 3.233905 3.233905 -0.467810 0.000000 313 Cu 1 5.379421 5.379421 0.241158 -0.000000 314 Cu 1 5.383781 5.383781 0.232438 -0.000000 315 Cu 1 5.381630 5.381630 0.236740 -0.000000 316 Cu 1 5.380866 5.380866 0.238268 -0.000000 317 O 2 3.237231 3.237231 -0.474463 0.000000 318 O 2 3.239837 3.239837 -0.479674 0.000000 319 Cu 1 5.383228 5.383228 0.233543 -0.000000 320 Cu 1 5.379398 5.379398 0.241204 -0.000000 321 Cu 1 5.379383 5.379383 0.241234 -0.000000 322 Cu 1 5.381253 5.381253 0.237494 -0.000000 323 O 2 3.235941 3.235941 -0.471882 0.000000 324 O 2 3.238060 3.238060 -0.476120 0.000000 325 Cu 1 5.383339 5.383339 0.233321 -0.000000 326 Cu 1 5.383473 5.383473 0.233054 0.000000 327 Cu 1 5.379479 5.379479 0.241042 -0.000000 328 Cu 1 5.382246 5.382246 0.235508 0.000000 329 O 2 3.235834 3.235834 -0.471667 0.000000 330 O 2 3.236394 3.236394 -0.472788 0.000000 331 Cu 1 5.383958 5.383958 0.232085 -0.000000 332 Cu 1 5.384044 5.384044 0.231913 -0.000000 333 Cu 1 5.376276 5.376276 0.247448 -0.000000 334 Cu 1 5.382730 5.382730 0.234539 0.000000 335 O 2 3.235327 3.235327 -0.470655 0.000000 336 O 2 3.235754 3.235754 -0.471508 0.000000 337 Cu 1 5.383299 5.383299 0.233402 -0.000000 338 Cu 1 5.383816 5.383816 0.232368 0.000000 339 Cu 1 5.379496 5.379496 0.241007 -0.000000 340 Cu 1 5.380753 5.380753 0.238494 -0.000000 341 O 2 3.234987 3.234987 -0.469974 0.000000 342 O 2 3.235614 3.235614 -0.471227 0.000000 343 Cu 1 5.383040 5.383040 0.233919 -0.000000 344 Cu 1 5.383449 5.383449 0.233102 -0.000000 345 Cu 1 5.383413 5.383413 0.233175 0.000000 346 Cu 1 5.377741 5.377741 0.244519 -0.000000 347 O 2 3.235307 3.235307 -0.470614 0.000000 348 O 2 3.232078 3.232078 -0.464156 0.000000 349 Cu 1 5.379912 5.379912 0.240176 -0.000000 350 Cu 1 5.382268 5.382268 0.235463 0.000000 351 Cu 1 5.375120 5.375120 0.249760 0.000000 352 Cu 1 5.381258 5.381258 0.237484 -0.000000 353 O 2 3.236959 3.236959 -0.473917 0.000000 354 O 2 3.235863 3.235863 -0.471726 0.000000 355 Cu 1 5.382955 5.382955 0.234089 -0.000000 356 Cu 1 5.385533 5.385533 0.228934 -0.000000 357 Cu 1 5.381020 5.381020 0.237959 -0.000000 358 Cu 1 5.384463 5.384463 0.231075 -0.000000 359 O 2 3.235704 3.235704 -0.471407 0.000000 360 O 2 3.231814 3.231814 -0.463628 -0.000000 361 Cu 1 5.381320 5.381320 0.237361 -0.000000 362 Cu 1 5.383639 5.383638 0.232723 0.000000 363 Cu 1 5.383458 5.383458 0.233085 0.000000 364 Cu 1 5.376925 5.376925 0.246149 -0.000000 365 O 2 3.233096 3.233096 -0.466192 0.000000 366 O 2 3.236663 3.236663 -0.473327 0.000000 367 Cu 1 5.380992 5.380992 0.238017 -0.000000 368 Cu 1 5.386161 5.386160 0.227679 0.000000 369 Cu 1 5.385869 5.385869 0.228262 0.000000 370 Cu 1 5.375626 5.375626 0.248748 0.000000 371 O 2 3.235340 3.235340 -0.470681 -0.000000 372 O 2 3.230345 3.230345 -0.460689 0.000000 373 Cu 1 5.379544 5.379544 0.240912 -0.000000 374 Cu 1 5.381672 5.381672 0.236656 0.000000 375 Cu 1 5.382341 5.382341 0.235317 -0.000000 376 Cu 1 5.379582 5.379582 0.240836 -0.000000 377 O 2 3.233587 3.233587 -0.467174 0.000000 378 O 2 3.232114 3.232114 -0.464228 0.000000 379 Cu 1 5.381105 5.381105 0.237789 0.000000 380 Cu 1 5.381248 5.381248 0.237503 0.000000 381 Cu 1 5.382967 5.382967 0.234066 -0.000000 382 Cu 1 5.380175 5.380175 0.239650 -0.000000 383 O 2 3.235334 3.235334 -0.470668 0.000000 384 O 2 3.231058 3.231058 -0.462116 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.378 2 Cu 1 11.000 5.691 5.691 -0.000 -0.381 3 Cu 1 11.000 5.691 5.691 -0.000 -0.382 4 Cu 1 11.000 5.690 5.690 -0.000 -0.381 5 O 2 6.000 2.621 2.621 0.000 0.758 6 O 2 6.000 2.622 2.622 0.000 0.755 7 Cu 1 11.000 5.688 5.688 -0.000 -0.377 8 Cu 1 11.000 5.688 5.688 -0.000 -0.376 9 Cu 1 11.000 5.690 5.690 -0.000 -0.380 10 Cu 1 11.000 5.690 5.690 0.000 -0.380 11 O 2 6.000 2.621 2.621 0.000 0.757 12 O 2 6.000 2.622 2.622 0.000 0.756 13 Cu 1 11.000 5.687 5.687 0.000 -0.374 14 Cu 1 11.000 5.690 5.690 -0.000 -0.379 15 Cu 1 11.000 5.689 5.689 -0.000 -0.377 16 Cu 1 11.000 5.689 5.689 -0.000 -0.377 17 O 2 6.000 2.621 2.621 0.000 0.758 18 O 2 6.000 2.620 2.620 -0.000 0.759 19 Cu 1 11.000 5.689 5.689 -0.000 -0.377 20 Cu 1 11.000 5.690 5.690 -0.000 -0.380 21 Cu 1 11.000 5.689 5.689 0.000 -0.378 22 Cu 1 11.000 5.689 5.689 -0.000 -0.379 23 O 2 6.000 2.621 2.621 0.000 0.758 24 O 2 6.000 2.621 2.621 0.000 0.758 25 Cu 1 11.000 5.690 5.690 -0.000 -0.380 26 Cu 1 11.000 5.690 5.690 -0.000 -0.380 27 Cu 1 11.000 5.692 5.692 -0.000 -0.385 28 Cu 1 11.000 5.689 5.689 0.000 -0.379 29 O 2 6.000 2.621 2.621 -0.000 0.757 30 O 2 6.000 2.623 2.623 0.000 0.754 31 Cu 1 11.000 5.691 5.691 -0.000 -0.381 32 Cu 1 11.000 5.690 5.690 -0.000 -0.381 33 Cu 1 11.000 5.690 5.690 -0.000 -0.381 34 Cu 1 11.000 5.690 5.690 -0.000 -0.380 35 O 2 6.000 2.623 2.623 -0.000 0.755 36 O 2 6.000 2.623 2.623 0.000 0.755 37 Cu 1 11.000 5.689 5.689 0.000 -0.377 38 Cu 1 11.000 5.690 5.690 -0.000 -0.380 39 Cu 1 11.000 5.689 5.689 0.000 -0.377 40 Cu 1 11.000 5.690 5.690 -0.000 -0.379 41 O 2 6.000 2.622 2.622 0.000 0.756 42 O 2 6.000 2.622 2.622 0.000 0.757 43 Cu 1 11.000 5.689 5.689 -0.000 -0.379 44 Cu 1 11.000 5.691 5.691 -0.000 -0.381 45 Cu 1 11.000 5.689 5.689 -0.000 -0.378 46 Cu 1 11.000 5.692 5.692 -0.000 -0.383 47 O 2 6.000 2.622 2.622 0.000 0.756 48 O 2 6.000 2.622 2.622 0.000 0.757 49 Cu 1 11.000 5.690 5.690 -0.000 -0.379 50 Cu 1 11.000 5.690 5.690 -0.000 -0.380 51 Cu 1 11.000 5.690 5.690 -0.000 -0.380 52 Cu 1 11.000 5.691 5.691 -0.000 -0.381 53 O 2 6.000 2.621 2.621 0.000 0.758 54 O 2 6.000 2.622 2.622 -0.000 0.757 55 Cu 1 11.000 5.691 5.691 -0.000 -0.383 56 Cu 1 11.000 5.688 5.688 -0.000 -0.377 57 Cu 1 11.000 5.689 5.689 -0.000 -0.378 58 Cu 1 11.000 5.690 5.690 -0.000 -0.380 59 O 2 6.000 2.622 2.622 0.000 0.757 60 O 2 6.000 2.622 2.622 -0.000 0.756 61 Cu 1 11.000 5.690 5.690 -0.000 -0.380 62 Cu 1 11.000 5.690 5.690 -0.000 -0.379 63 Cu 1 11.000 5.689 5.689 -0.000 -0.379 64 Cu 1 11.000 5.690 5.690 -0.000 -0.380 65 O 2 6.000 2.622 2.622 -0.000 0.755 66 O 2 6.000 2.622 2.622 -0.000 0.755 67 Cu 1 11.000 5.689 5.689 -0.000 -0.379 68 Cu 1 11.000 5.689 5.689 -0.000 -0.377 69 Cu 1 11.000 5.690 5.690 -0.000 -0.380 70 Cu 1 11.000 5.691 5.691 -0.000 -0.382 71 O 2 6.000 2.623 2.623 0.000 0.755 72 O 2 6.000 2.622 2.622 0.000 0.756 73 Cu 1 11.000 5.690 5.690 0.000 -0.379 74 Cu 1 11.000 5.690 5.690 -0.000 -0.380 75 Cu 1 11.000 5.690 5.690 -0.000 -0.380 76 Cu 1 11.000 5.690 5.690 -0.000 -0.380 77 O 2 6.000 2.622 2.622 0.000 0.757 78 O 2 6.000 2.623 2.623 0.000 0.754 79 Cu 1 11.000 5.690 5.690 -0.000 -0.380 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.690 5.690 -0.000 -0.379 82 Cu 1 11.000 5.690 5.690 -0.000 -0.379 83 O 2 6.000 2.621 2.621 0.000 0.757 84 O 2 6.000 2.622 2.622 -0.000 0.756 85 Cu 1 11.000 5.688 5.688 0.000 -0.376 86 Cu 1 11.000 5.687 5.687 0.000 -0.374 87 Cu 1 11.000 5.689 5.689 -0.000 -0.378 88 Cu 1 11.000 5.688 5.688 -0.000 -0.377 89 O 2 6.000 2.621 2.621 0.000 0.759 90 O 2 6.000 2.621 2.621 0.000 0.757 91 Cu 1 11.000 5.689 5.689 -0.000 -0.377 92 Cu 1 11.000 5.688 5.688 0.000 -0.376 93 Cu 1 11.000 5.690 5.690 -0.000 -0.380 94 Cu 1 11.000 5.689 5.689 0.000 -0.377 95 O 2 6.000 2.621 2.621 0.000 0.758 96 O 2 6.000 2.622 2.622 0.000 0.755 97 Cu 1 11.000 5.690 5.690 0.000 -0.379 98 Cu 1 11.000 5.690 5.690 0.000 -0.380 99 Cu 1 11.000 5.690 5.690 -0.000 -0.381 100 Cu 1 11.000 5.691 5.691 -0.000 -0.382 101 O 2 6.000 2.622 2.622 0.000 0.756 102 O 2 6.000 2.623 2.623 0.000 0.754 103 Cu 1 11.000 5.691 5.691 -0.000 -0.382 104 Cu 1 11.000 5.691 5.691 -0.000 -0.382 105 Cu 1 11.000 5.690 5.690 -0.000 -0.380 106 Cu 1 11.000 5.690 5.690 0.000 -0.380 107 O 2 6.000 2.623 2.623 -0.000 0.754 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.691 5.691 -0.000 -0.382 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.691 5.691 -0.000 -0.382 113 O 2 6.000 2.622 2.622 -0.000 0.756 114 O 2 6.000 2.622 2.622 0.000 0.755 115 Cu 1 11.000 5.689 5.689 -0.000 -0.377 116 Cu 1 11.000 5.690 5.690 -0.000 -0.380 117 Cu 1 11.000 5.690 5.690 0.000 -0.380 118 Cu 1 11.000 5.690 5.690 -0.000 -0.379 119 O 2 6.000 2.622 2.622 0.000 0.757 120 O 2 6.000 2.622 2.622 0.000 0.756 121 Cu 1 11.000 5.691 5.691 0.000 -0.383 122 Cu 1 11.000 5.691 5.691 0.000 -0.381 123 Cu 1 11.000 5.690 5.690 0.000 -0.381 124 Cu 1 11.000 5.689 5.689 0.000 -0.377 125 O 2 6.000 2.623 2.623 -0.000 0.754 126 O 2 6.000 2.624 2.624 0.000 0.753 127 Cu 1 11.000 5.690 5.690 -0.000 -0.381 128 Cu 1 11.000 5.690 5.690 -0.000 -0.380 129 Cu 1 11.000 5.690 5.690 -0.000 -0.379 130 Cu 1 11.000 5.691 5.691 -0.000 -0.381 131 O 2 6.000 2.624 2.624 -0.000 0.753 132 O 2 6.000 2.623 2.623 0.000 0.755 133 Cu 1 11.000 5.689 5.689 -0.000 -0.378 134 Cu 1 11.000 5.689 5.689 -0.000 -0.379 135 Cu 1 11.000 5.690 5.690 0.000 -0.380 136 Cu 1 11.000 5.690 5.690 -0.000 -0.379 137 O 2 6.000 2.622 2.622 -0.000 0.755 138 O 2 6.000 2.622 2.622 0.000 0.756 139 Cu 1 11.000 5.690 5.690 -0.000 -0.380 140 Cu 1 11.000 5.691 5.691 0.000 -0.383 141 Cu 1 11.000 5.691 5.691 0.000 -0.381 142 Cu 1 11.000 5.691 5.691 -0.000 -0.382 143 O 2 6.000 2.622 2.622 -0.000 0.756 144 O 2 6.000 2.623 2.623 0.000 0.753 145 Cu 1 11.000 5.690 5.690 0.000 -0.379 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.689 5.689 0.000 -0.377 148 Cu 1 11.000 5.687 5.687 0.000 -0.374 149 O 2 6.000 2.622 2.622 0.000 0.756 150 O 2 6.000 2.621 2.621 0.000 0.758 151 Cu 1 11.000 5.690 5.690 0.000 -0.380 152 Cu 1 11.000 5.688 5.688 0.000 -0.377 153 Cu 1 11.000 5.688 5.688 -0.000 -0.376 154 Cu 1 11.000 5.688 5.688 -0.000 -0.377 155 O 2 6.000 2.622 2.622 -0.000 0.756 156 O 2 6.000 2.621 2.621 0.000 0.758 157 Cu 1 11.000 5.687 5.687 -0.000 -0.375 158 Cu 1 11.000 5.689 5.689 -0.000 -0.378 159 Cu 1 11.000 5.688 5.688 0.000 -0.377 160 Cu 1 11.000 5.688 5.688 -0.000 -0.376 161 O 2 6.000 2.621 2.621 -0.000 0.757 162 O 2 6.000 2.621 2.621 0.000 0.759 163 Cu 1 11.000 5.690 5.690 0.000 -0.380 164 Cu 1 11.000 5.689 5.689 -0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.379 166 Cu 1 11.000 5.689 5.689 -0.000 -0.377 167 O 2 6.000 2.622 2.622 -0.000 0.755 168 O 2 6.000 2.622 2.622 0.000 0.757 169 Cu 1 11.000 5.690 5.690 0.000 -0.380 170 Cu 1 11.000 5.690 5.690 -0.000 -0.379 171 Cu 1 11.000 5.688 5.688 0.000 -0.377 172 Cu 1 11.000 5.690 5.690 -0.000 -0.379 173 O 2 6.000 2.622 2.622 0.000 0.756 174 O 2 6.000 2.622 2.622 0.000 0.756 175 Cu 1 11.000 5.690 5.690 -0.000 -0.380 176 Cu 1 11.000 5.690 5.690 -0.000 -0.380 177 Cu 1 11.000 5.691 5.691 -0.000 -0.381 178 Cu 1 11.000 5.690 5.690 -0.000 -0.381 179 O 2 6.000 2.622 2.622 -0.000 0.756 180 O 2 6.000 2.623 2.623 -0.000 0.754 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.690 5.690 -0.000 -0.380 183 Cu 1 11.000 5.689 5.689 -0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.622 2.622 0.000 0.756 186 O 2 6.000 2.622 2.622 -0.000 0.757 187 Cu 1 11.000 5.689 5.689 -0.000 -0.379 188 Cu 1 11.000 5.688 5.688 0.000 -0.376 189 Cu 1 11.000 5.688 5.688 0.000 -0.376 190 Cu 1 11.000 5.689 5.689 -0.000 -0.378 191 O 2 6.000 2.622 2.622 -0.000 0.755 192 O 2 6.000 2.622 2.622 0.000 0.756 193 Cu 1 11.000 5.690 5.690 -0.000 -0.380 194 Cu 1 11.000 5.690 5.690 -0.000 -0.379 195 Cu 1 11.000 5.687 5.687 -0.000 -0.375 196 Cu 1 11.000 5.690 5.690 -0.000 -0.379 197 O 2 6.000 2.622 2.622 0.000 0.756 198 O 2 6.000 2.622 2.622 0.000 0.757 199 Cu 1 11.000 5.689 5.689 -0.000 -0.379 200 Cu 1 11.000 5.689 5.689 -0.000 -0.378 201 Cu 1 11.000 5.689 5.689 -0.000 -0.379 202 Cu 1 11.000 5.688 5.688 0.000 -0.376 203 O 2 6.000 2.623 2.623 0.000 0.754 204 O 2 6.000 2.621 2.621 0.000 0.759 205 Cu 1 11.000 5.689 5.689 -0.000 -0.379 206 Cu 1 11.000 5.688 5.688 -0.000 -0.376 207 Cu 1 11.000 5.689 5.689 -0.000 -0.377 208 Cu 1 11.000 5.689 5.689 -0.000 -0.378 209 O 2 6.000 2.622 2.622 0.000 0.756 210 O 2 6.000 2.621 2.621 0.000 0.758 211 Cu 1 11.000 5.690 5.690 -0.000 -0.379 212 Cu 1 11.000 5.688 5.688 0.000 -0.375 213 Cu 1 11.000 5.688 5.688 -0.000 -0.376 214 Cu 1 11.000 5.688 5.688 -0.000 -0.377 215 O 2 6.000 2.621 2.621 0.000 0.758 216 O 2 6.000 2.622 2.622 0.000 0.757 217 Cu 1 11.000 5.691 5.691 0.000 -0.382 218 Cu 1 11.000 5.690 5.690 -0.000 -0.380 219 Cu 1 11.000 5.690 5.690 -0.000 -0.381 220 Cu 1 11.000 5.691 5.691 -0.000 -0.382 221 O 2 6.000 2.623 2.623 0.000 0.753 222 O 2 6.000 2.623 2.623 0.000 0.754 223 Cu 1 11.000 5.690 5.690 -0.000 -0.379 224 Cu 1 11.000 5.689 5.689 -0.000 -0.379 225 Cu 1 11.000 5.689 5.689 -0.000 -0.379 226 Cu 1 11.000 5.690 5.690 -0.000 -0.380 227 O 2 6.000 2.622 2.622 0.000 0.755 228 O 2 6.000 2.622 2.622 0.000 0.756 229 Cu 1 11.000 5.689 5.689 -0.000 -0.379 230 Cu 1 11.000 5.689 5.689 -0.000 -0.378 231 Cu 1 11.000 5.688 5.688 0.000 -0.376 232 Cu 1 11.000 5.688 5.688 -0.000 -0.376 233 O 2 6.000 2.623 2.623 0.000 0.755 234 O 2 6.000 2.622 2.622 0.000 0.756 235 Cu 1 11.000 5.690 5.690 0.000 -0.380 236 Cu 1 11.000 5.690 5.690 0.000 -0.380 237 Cu 1 11.000 5.691 5.691 0.000 -0.381 238 Cu 1 11.000 5.690 5.690 -0.000 -0.379 239 O 2 6.000 2.622 2.622 0.000 0.755 240 O 2 6.000 2.623 2.623 0.000 0.753 241 Cu 1 11.000 5.688 5.688 0.000 -0.377 242 Cu 1 11.000 5.690 5.690 -0.000 -0.380 243 Cu 1 11.000 5.688 5.688 -0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.379 245 O 2 6.000 2.622 2.622 0.000 0.756 246 O 2 6.000 2.621 2.621 0.000 0.758 247 Cu 1 11.000 5.687 5.687 -0.000 -0.375 248 Cu 1 11.000 5.688 5.688 -0.000 -0.376 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.377 251 O 2 6.000 2.622 2.622 0.000 0.756 252 O 2 6.000 2.621 2.621 0.000 0.758 253 Cu 1 11.000 5.688 5.688 -0.000 -0.376 254 Cu 1 11.000 5.688 5.688 -0.000 -0.377 255 Cu 1 11.000 5.688 5.688 0.000 -0.377 256 Cu 1 11.000 5.687 5.687 -0.000 -0.374 257 O 2 6.000 2.621 2.621 0.000 0.758 258 O 2 6.000 2.621 2.621 0.000 0.758 259 Cu 1 11.000 5.689 5.689 -0.000 -0.379 260 Cu 1 11.000 5.688 5.688 -0.000 -0.376 261 Cu 1 11.000 5.688 5.688 0.000 -0.377 262 Cu 1 11.000 5.688 5.688 -0.000 -0.375 263 O 2 6.000 2.622 2.622 0.000 0.755 264 O 2 6.000 2.621 2.621 0.000 0.758 265 Cu 1 11.000 5.689 5.689 -0.000 -0.377 266 Cu 1 11.000 5.688 5.688 0.000 -0.377 267 Cu 1 11.000 5.689 5.689 -0.000 -0.379 268 Cu 1 11.000 5.687 5.687 0.000 -0.375 269 O 2 6.000 2.621 2.621 0.000 0.758 270 O 2 6.000 2.622 2.622 0.000 0.757 271 Cu 1 11.000 5.690 5.690 -0.000 -0.381 272 Cu 1 11.000 5.689 5.689 0.000 -0.378 273 Cu 1 11.000 5.688 5.688 -0.000 -0.376 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.621 2.621 -0.000 0.757 276 O 2 6.000 2.622 2.622 0.000 0.755 277 Cu 1 11.000 5.689 5.689 -0.000 -0.378 278 Cu 1 11.000 5.687 5.687 0.000 -0.375 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.688 5.688 -0.000 -0.376 281 O 2 6.000 2.621 2.621 -0.000 0.758 282 O 2 6.000 2.621 2.621 0.000 0.757 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.687 5.687 0.000 -0.374 285 Cu 1 11.000 5.690 5.690 -0.000 -0.379 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.621 2.621 0.000 0.758 288 O 2 6.000 2.622 2.622 0.000 0.757 289 Cu 1 11.000 5.688 5.688 0.000 -0.376 290 Cu 1 11.000 5.690 5.690 0.000 -0.380 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.691 5.691 -0.000 -0.382 293 O 2 6.000 2.621 2.621 0.000 0.758 294 O 2 6.000 2.621 2.621 0.000 0.757 295 Cu 1 11.000 5.689 5.689 -0.000 -0.377 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.690 5.690 -0.000 -0.380 299 O 2 6.000 2.621 2.621 0.000 0.758 300 O 2 6.000 2.622 2.622 -0.000 0.756 301 Cu 1 11.000 5.688 5.688 -0.000 -0.376 302 Cu 1 11.000 5.688 5.688 -0.000 -0.376 303 Cu 1 11.000 5.688 5.688 -0.000 -0.376 304 Cu 1 11.000 5.688 5.688 -0.000 -0.377 305 O 2 6.000 2.621 2.621 0.000 0.759 306 O 2 6.000 2.620 2.620 -0.000 0.759 307 Cu 1 11.000 5.689 5.689 -0.000 -0.379 308 Cu 1 11.000 5.690 5.690 -0.000 -0.380 309 Cu 1 11.000 5.689 5.689 -0.000 -0.377 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.621 2.621 0.000 0.758 312 O 2 6.000 2.621 2.621 -0.000 0.758 313 Cu 1 11.000 5.690 5.690 -0.000 -0.380 314 Cu 1 11.000 5.691 5.691 -0.000 -0.381 315 Cu 1 11.000 5.691 5.691 -0.000 -0.382 316 Cu 1 11.000 5.690 5.690 -0.000 -0.379 317 O 2 6.000 2.622 2.622 -0.000 0.755 318 O 2 6.000 2.622 2.622 -0.000 0.755 319 Cu 1 11.000 5.690 5.690 -0.000 -0.380 320 Cu 1 11.000 5.690 5.690 -0.000 -0.379 321 Cu 1 11.000 5.689 5.689 0.000 -0.379 322 Cu 1 11.000 5.689 5.689 -0.000 -0.379 323 O 2 6.000 2.622 2.622 0.000 0.756 324 O 2 6.000 2.623 2.623 -0.000 0.755 325 Cu 1 11.000 5.690 5.690 -0.000 -0.379 326 Cu 1 11.000 5.689 5.689 0.000 -0.379 327 Cu 1 11.000 5.689 5.689 0.000 -0.378 328 Cu 1 11.000 5.690 5.690 -0.000 -0.380 329 O 2 6.000 2.621 2.621 -0.000 0.757 330 O 2 6.000 2.622 2.622 -0.000 0.756 331 Cu 1 11.000 5.689 5.689 -0.000 -0.379 332 Cu 1 11.000 5.689 5.689 0.000 -0.378 333 Cu 1 11.000 5.689 5.689 -0.000 -0.377 334 Cu 1 11.000 5.690 5.690 -0.000 -0.381 335 O 2 6.000 2.622 2.622 0.000 0.756 336 O 2 6.000 2.622 2.622 -0.000 0.756 337 Cu 1 11.000 5.688 5.688 0.000 -0.376 338 Cu 1 11.000 5.689 5.689 0.000 -0.378 339 Cu 1 11.000 5.688 5.688 -0.000 -0.376 340 Cu 1 11.000 5.689 5.689 -0.000 -0.379 341 O 2 6.000 2.622 2.622 0.000 0.755 342 O 2 6.000 2.621 2.621 0.000 0.758 343 Cu 1 11.000 5.688 5.688 -0.000 -0.377 344 Cu 1 11.000 5.688 5.688 0.000 -0.376 345 Cu 1 11.000 5.688 5.688 0.000 -0.375 346 Cu 1 11.000 5.687 5.687 0.000 -0.374 347 O 2 6.000 2.622 2.622 0.000 0.756 348 O 2 6.000 2.620 2.620 0.000 0.759 349 Cu 1 11.000 5.689 5.689 0.000 -0.378 350 Cu 1 11.000 5.687 5.687 0.000 -0.373 351 Cu 1 11.000 5.688 5.688 -0.000 -0.376 352 Cu 1 11.000 5.687 5.687 0.000 -0.375 353 O 2 6.000 2.621 2.621 -0.000 0.758 354 O 2 6.000 2.621 2.621 0.000 0.757 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.687 5.687 -0.000 -0.375 357 Cu 1 11.000 5.688 5.688 -0.000 -0.377 358 Cu 1 11.000 5.690 5.690 -0.000 -0.379 359 O 2 6.000 2.622 2.622 0.000 0.757 360 O 2 6.000 2.621 2.621 -0.000 0.758 361 Cu 1 11.000 5.689 5.689 0.000 -0.379 362 Cu 1 11.000 5.687 5.687 0.000 -0.374 363 Cu 1 11.000 5.688 5.688 0.000 -0.376 364 Cu 1 11.000 5.688 5.688 0.000 -0.375 365 O 2 6.000 2.621 2.621 0.000 0.757 366 O 2 6.000 2.622 2.622 0.000 0.757 367 Cu 1 11.000 5.689 5.689 0.000 -0.377 368 Cu 1 11.000 5.686 5.686 0.000 -0.372 369 Cu 1 11.000 5.687 5.687 0.000 -0.373 370 Cu 1 11.000 5.688 5.688 0.000 -0.375 371 O 2 6.000 2.621 2.621 -0.000 0.758 372 O 2 6.000 2.620 2.620 0.000 0.760 373 Cu 1 11.000 5.686 5.686 0.000 -0.372 374 Cu 1 11.000 5.684 5.684 0.000 -0.369 375 Cu 1 11.000 5.688 5.688 0.000 -0.375 376 Cu 1 11.000 5.687 5.687 0.000 -0.374 377 O 2 6.000 2.621 2.621 0.000 0.758 378 O 2 6.000 2.620 2.620 0.000 0.761 379 Cu 1 11.000 5.688 5.688 0.000 -0.376 380 Cu 1 11.000 5.684 5.684 0.000 -0.369 381 Cu 1 11.000 5.688 5.688 -0.000 -0.376 382 Cu 1 11.000 5.687 5.687 0.000 -0.374 383 O 2 6.000 2.622 2.622 0.000 0.757 384 O 2 6.000 2.621 2.621 0.000 0.758 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.725 80 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.944 0.944 0.945 0.944 0.945 4.722 121 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.944 0.944 0.944 0.944 0.944 4.722 141 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.725 166 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.725 207 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.725 214 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.725 238 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.725 260 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.725 262 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.725 289 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.725 303 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.725 304 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.725 307 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.725 308 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.725 337 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.725 349 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.725 352 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.725 356 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.725 361 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.725 373 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.725 381 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.725 382 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.725 80 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.944 0.944 0.945 0.944 0.945 4.722 121 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.944 0.944 0.944 0.944 0.944 4.722 141 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.725 166 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.725 207 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.725 214 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.725 238 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.725 260 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.725 262 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.725 266 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.725 272 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.725 289 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.725 303 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.725 304 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.725 307 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.725 308 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.725 337 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.725 346 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.725 349 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.725 352 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.725 356 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.725 361 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.725 363 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.725 373 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.725 381 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.725 382 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.626391292533299 -------- Informations at step = 9 ------------ Optimization Method = BFGS Total Energy = -14340.6263912925 Internal Pressure [bar] = 3608.4184116825 Real energy change = 0.0242566433 Predicted change in energy = -0.0005015382 Scaling factor = 0.0000000000 Step size = 0.0297527823 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1942.112 Convergence check : Max. step size = 0.0297527823 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0024033235 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0130366033 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0012389934 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = 3508.4184116825 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 10 -------------------------- CELL| Volume [angstrom^3]: 4812.667 CELL| Vector a [angstrom]: 16.880 0.000 0.000 |a| = 16.880 CELL| Vector b [angstrom]: -0.006 16.886 0.000 |b| = 16.886 CELL| Vector c [angstrom]: 0.006 0.002 16.884 |c| = 16.884 CELL| Angle (b,c), alpha [degree]: 89.994 CELL| Angle (a,c), beta [degree]: 89.981 CELL| Angle (a,b), gamma [degree]: 90.019 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607288 cutoff [a.u.] 66.67 count for grid 3: 412264 cutoff [a.u.] 22.22 count for grid 4: 374275 cutoff [a.u.] 7.41 total gridlevel count : 2416419 PW_GRID| Information for grid number 45 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3223E-02 Volume (a.u.^3) 32477.4881 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 46 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1879E-01 Volume (a.u.^3) 32477.4881 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 47 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8701E-01 Volume (a.u.^3) 32477.4881 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 48 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5075 Volume (a.u.^3) 32477.4881 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 45 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 46 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 47 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 48 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.0 0.00009454 -14340.5808250667 -1.43E+04 2 OT LS 0.81E-01 5.8 -14340.5836416109 3 OT CG 0.81E-01 13.4 0.00007525 -14340.5844770180 -3.65E-03 4 OT LS 0.37E-01 5.6 -14340.5831995015 5 OT CG 0.37E-01 13.3 0.00006931 -14340.5842154398 2.62E-04 6 OT LS 0.16E-01 5.7 -14340.5834408902 7 OT CG 0.16E-01 13.1 0.00006710 -14340.5839304549 2.85E-04 8 OT LS 0.68E-02 5.6 -14340.5835728656 9 OT CG 0.68E-02 13.2 0.00006621 -14340.5837865666 1.44E-04 10 OT LS 0.29E-02 5.6 -14340.5836309612 11 OT CG 0.29E-02 13.2 0.00006584 -14340.5837221344 6.44E-05 12 OT LS 0.12E-02 5.8 -14340.5836557021 13 OT CG 0.12E-02 13.2 0.00006569 -14340.5836943249 2.78E-05 14 OT LS 0.52E-03 5.6 -14340.5836661658 15 OT CG 0.52E-03 13.1 0.00006562 -14340.5836824850 1.18E-05 16 OT LS 0.22E-03 5.6 -14340.5836705834 17 OT CG 0.22E-03 13.1 0.00006559 -14340.5836774716 5.01E-06 18 OT LS 0.92E-04 5.6 -14340.5836724473 19 OT CG 0.92E-04 13.3 0.00006558 -14340.5836753536 2.12E-06 20 OT LS 0.39E-04 5.7 -14340.5836732336 21 OT CG 0.39E-04 13.4 0.00006558 -14340.5836744596 8.94E-07 22 OT LS 0.16E-04 5.8 -14340.5836735653 23 OT CG 0.16E-04 13.1 0.00006558 -14340.5836740824 3.77E-07 24 OT LS 0.69E-05 5.6 -14340.5836737052 25 OT CG 0.69E-05 13.1 0.00006557 -14340.5836739233 1.59E-07 26 OT LS 0.29E-05 5.6 -14340.5836737642 27 OT CG 0.29E-05 13.1 0.00006557 -14340.5836738562 6.71E-08 28 OT LS 0.12E-05 5.7 -14340.5836737891 29 OT CG 0.12E-05 13.2 0.00006557 -14340.5836738279 2.83E-08 30 OT LS 0.52E-06 5.7 -14340.5836737996 31 OT CG 0.52E-06 13.3 0.00006557 -14340.5836738159 1.19E-08 32 OT LS 0.22E-06 5.7 -14340.5836738040 33 OT CG 0.22E-06 13.1 0.00006557 -14340.5836738109 5.04E-09 34 OT LS 0.92E-07 5.8 -14340.5836738059 35 OT CG 0.92E-07 13.1 0.00006557 -14340.5836738088 2.12E-09 36 OT LS 0.39E-07 5.6 -14340.5836738067 37 OT CG 0.39E-07 13.2 0.00006557 -14340.5836738079 8.99E-10 38 OT LS 0.16E-07 5.8 -14340.5836738070 39 OT CG 0.16E-07 13.2 0.00006557 -14340.5836738075 3.77E-10 40 OT LS 0.69E-08 5.7 -14340.5836738071 41 OT CG 0.69E-08 13.3 0.00006557 -14340.5836738074 1.60E-10 42 OT LS 0.29E-08 5.7 -14340.5836738072 43 OT CG 0.29E-08 13.1 0.00006557 -14340.5836738073 6.73E-11 44 OT LS 0.12E-08 5.6 -14340.5836738072 45 OT CG 0.12E-08 13.1 0.00006557 -14340.5836738073 2.91E-11 46 OT LS 0.52E-09 5.6 -14340.5836738072 47 OT CG 0.52E-09 13.1 0.00006557 -14340.5836738072 1.09E-11 48 OT LS 0.22E-09 5.8 -14340.5836738072 49 OT CG 0.22E-09 13.1 0.00006557 -14340.5836738072 3.64E-12 50 OT LS 0.89E-10 5.7 -14340.5836738072 51 OT CG 0.89E-10 14.4 0.00006557 -14340.5836738072 3.64E-12 52 OT LS 0.39E-10 5.6 -14340.5836738072 53 OT CG 0.39E-10 13.2 0.00006557 -14340.5836738072 0.00E+00 54 OT LS 0.78E-10 5.6 -14340.5836738072 55 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 56 OT LS 0.34E-10 5.6 -14340.5836738072 57 OT CG 0.34E-10 13.2 0.00006557 -14340.5836738072 0.00E+00 58 OT LS 0.20E-10 5.7 -14340.5836738072 59 OT CG 0.20E-10 15.4 0.00006557 -14340.5836738072 1.82E-12 60 OT LS 0.40E-10 5.6 -14340.5836738072 61 OT CG 0.40E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 62 OT LS 0.18E-10 5.6 -14340.5836738072 63 OT CG 0.18E-10 14.3 0.00006557 -14340.5836738072 0.00E+00 64 OT LS 0.37E-10 6.8 -14340.5836738072 65 OT CG 0.37E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 66 OT LS 0.74E-10 5.6 -14340.5836738072 67 OT CG 0.74E-10 13.6 0.00006557 -14340.5836738072 3.64E-12 68 OT LS 0.37E-10 5.6 -14340.5836738072 69 OT CG 0.37E-10 15.3 0.00006557 -14340.5836738072 0.00E+00 70 OT LS 0.16E-10 5.6 -14340.5836738072 71 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 72 OT LS 0.62E-10 5.6 -14340.5836738072 73 OT CG 0.62E-10 13.1 0.00006557 -14340.5836738072 3.64E-12 74 OT LS 0.33E-10 5.6 -14340.5836738072 75 OT CG 0.33E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12 76 OT LS 0.19E-10 5.7 -14340.5836738072 77 OT CG 0.19E-10 13.2 0.00006557 -14340.5836738072 0.00E+00 78 OT LS 0.38E-10 5.6 -14340.5836738072 79 OT CG 0.38E-10 13.3 0.00006557 -14340.5836738072 0.00E+00 80 OT LS 0.75E-10 5.6 -14340.5836738072 81 OT CG 0.75E-10 13.2 0.00006557 -14340.5836738072 3.64E-12 82 OT LS 0.28E-10 5.6 -14340.5836738072 83 OT CG 0.28E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 84 OT LS 0.26E-10 5.7 -14340.5836738072 85 OT CG 0.26E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 86 OT LS 0.23E-10 5.7 -14340.5836738072 87 OT CG 0.23E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12 88 OT LS 0.47E-10 5.6 -14340.5836738072 89 OT CG 0.47E-10 13.3 0.00006557 -14340.5836738072 3.64E-12 90 OT LS 0.37E-10 5.6 -14340.5836738072 91 OT CG 0.37E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 92 OT LS 0.16E-10 5.6 -14340.5836738072 93 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 94 OT LS 0.32E-10 5.6 -14340.5836738072 95 OT CG 0.32E-10 13.2 0.00006557 -14340.5836738072 0.00E+00 96 OT LS 0.64E-10 5.7 -14340.5836738072 97 OT CG 0.64E-10 14.8 0.00006557 -14340.5836738072 1.82E-12 98 OT LS 0.23E-10 5.7 -14340.5836738072 99 OT CG 0.23E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 100 OT LS 0.46E-10 5.6 -14340.5836738072 101 OT CG 0.46E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 102 OT LS 0.25E-10 5.6 -14340.5836738072 103 OT CG 0.25E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 104 OT LS 0.21E-10 5.6 -14340.5836738072 105 OT CG 0.21E-10 13.3 0.00006557 -14340.5836738072 -3.64E-12 106 OT LS 0.41E-10 5.6 -14340.5836738072 107 OT CG 0.41E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 108 OT LS 0.20E-10 5.7 -14340.5836738072 109 OT CG 0.20E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 110 OT LS 0.39E-10 5.6 -14340.5836738072 111 OT CG 0.39E-10 14.9 0.00006557 -14340.5836738072 1.82E-12 112 OT LS 0.78E-10 5.7 -14340.5836738072 113 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 114 OT LS 0.42E-10 5.6 -14340.5836738072 115 OT CG 0.42E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12 116 OT LS 0.83E-10 5.6 -14340.5836738072 117 OT CG 0.83E-10 13.3 0.00006557 -14340.5836738072 5.46E-12 118 OT LS 0.39E-10 5.6 -14340.5836738072 119 OT CG 0.39E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 120 OT LS 0.79E-10 5.6 -14340.5836738072 121 OT CG 0.79E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 122 OT LS 0.35E-10 5.7 -14340.5836738072 123 OT CG 0.35E-10 13.1 0.00006557 -14340.5836738072 3.64E-12 124 OT LS 0.42E-10 5.6 -14340.5836738072 125 OT CG 0.42E-10 14.5 0.00006557 -14340.5836738072 -1.82E-12 126 OT LS 0.15E-10 5.7 -14340.5836738072 127 OT CG 0.15E-10 13.3 0.00006557 -14340.5836738072 1.82E-12 128 OT LS 0.31E-10 5.6 -14340.5836738072 129 OT CG 0.31E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 130 OT LS 0.32E-10 5.6 -14340.5836738072 131 OT CG 0.32E-10 15.3 0.00006557 -14340.5836738072 -1.82E-12 132 OT LS 0.65E-10 5.6 -14340.5836738072 133 OT CG 0.65E-10 13.2 0.00006557 -14340.5836738072 3.64E-12 134 OT LS 0.36E-10 5.7 -14340.5836738072 135 OT CG 0.36E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 136 OT LS 0.14E-09 5.7 -14340.5836738072 137 OT CG 0.14E-09 13.1 0.00006557 -14340.5836738072 1.82E-12 138 OT LS 0.71E-10 5.6 -14340.5836738072 139 OT CG 0.71E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 140 OT LS 0.29E-10 5.6 -14340.5836738072 141 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 142 OT LS 0.57E-10 5.6 -14340.5836738072 143 OT CG 0.57E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 144 OT LS 0.28E-10 5.8 -14340.5836738072 145 OT CG 0.28E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12 146 OT LS 0.56E-10 5.6 -14340.5836738072 147 OT CG 0.56E-10 13.3 0.00006557 -14340.5836738072 3.64E-12 148 OT LS 0.18E-10 5.6 -14340.5836738072 149 OT CG 0.18E-10 13.0 0.00006557 -14340.5836738072 0.00E+00 150 OT LS 0.36E-10 5.6 -14340.5836738072 151 OT CG 0.36E-10 13.1 0.00006557 -14340.5836738072 3.64E-12 152 OT LS 0.44E-10 5.6 -14340.5836738072 153 OT CG 0.44E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12 154 OT LS 0.17E-10 5.8 -14340.5836738072 155 OT CG 0.17E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 156 OT LS 0.66E-10 5.6 -14340.5836738072 157 OT CG 0.66E-10 13.3 0.00006557 -14340.5836738072 0.00E+00 158 OT LS 0.21E-10 6.7 -14340.5836738072 159 OT CG 0.21E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 160 OT LS 0.43E-10 5.6 -14340.5836738072 161 OT CG 0.43E-10 13.2 0.00006557 -14340.5836738072 0.00E+00 162 OT LS 0.15E-10 5.6 -14340.5836738072 163 OT CG 0.15E-10 13.3 0.00006557 -14340.5836738072 3.64E-12 164 OT LS 0.62E-10 5.7 -14340.5836738072 165 OT CG 0.62E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12 166 OT LS 0.22E-10 5.7 -14340.5836738072 167 OT CG 0.22E-10 13.1 0.00006557 -14340.5836738072 3.64E-12 168 OT LS 0.16E-10 5.6 -14340.5836738072 169 OT CG 0.16E-10 13.1 0.00006557 -14340.5836738072 -1.82E-12 170 OT LS 0.33E-10 5.6 -14340.5836738072 171 OT CG 0.33E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 172 OT LS 0.65E-10 5.6 -14340.5836738072 173 OT CG 0.65E-10 13.3 0.00006557 -14340.5836738072 1.82E-12 174 OT LS 0.29E-10 5.7 -14340.5836738072 175 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 176 OT LS 0.58E-10 5.8 -14340.5836738072 177 OT CG 0.58E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 178 OT LS 0.29E-10 5.7 -14340.5836738072 179 OT CG 0.29E-10 13.2 0.00006557 -14340.5836738072 -1.82E-12 180 OT LS 0.57E-10 5.6 -14340.5836738072 181 OT CG 0.57E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 182 OT LS 0.22E-10 5.6 -14340.5836738072 183 OT CG 0.22E-10 13.3 0.00006557 -14340.5836738072 1.82E-12 184 OT LS 0.44E-10 5.6 -14340.5836738072 185 OT CG 0.44E-10 13.1 0.00006557 -14340.5836738072 0.00E+00 186 OT LS 0.89E-10 5.7 -14340.5836738072 187 OT CG 0.89E-10 13.1 0.00006557 -14340.5836738072 5.46E-12 188 OT LS 0.39E-10 5.6 -14340.5836738072 189 OT CG 0.39E-10 13.2 0.00006557 -14340.5836738072 -3.64E-12 190 OT LS 0.77E-10 5.6 -14340.5836738072 191 OT CG 0.77E-10 13.2 0.00006557 -14340.5836738072 3.64E-12 192 OT LS 0.34E-10 7.7 -14340.5836738072 193 OT CG 0.34E-10 13.2 0.00006557 -14340.5836738072 1.82E-12 194 OT LS 0.19E-10 5.6 -14340.5836738072 195 OT CG 0.19E-10 13.3 0.00006557 -14340.5836738072 -1.82E-12 196 OT LS 0.39E-10 5.7 -14340.5836738072 197 OT CG 0.39E-10 13.1 0.00006557 -14340.5836738072 1.82E-12 198 OT LS 0.78E-10 5.6 -14340.5836738072 199 OT CG 0.78E-10 13.1 0.00006557 -14340.5836738072 3.64E-12 200 OT LS 0.41E-10 5.6 -14340.5836738072 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995105085 0.0004894915 Core density on regular grids: 3583.9999685169 -0.0000314831 Total charge density on r-space grids: 0.0004580084 Total charge density g-space grids: 0.0004580084 Overlap energy of the core charge distribution: 0.00003205776965 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.08793182019508 Hartree energy: 2736.38171870150654 Exchange-correlation energy: -2446.45501851216613 Dispersion energy: -3.53830675867574 DFT+U energy: 20.40441836898762 Total energy: -14340.58367380716300 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000153429 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.380654 5.380654 0.238693 -0.000000 2 Cu 1 5.381192 5.381192 0.237616 -0.000000 3 Cu 1 5.381080 5.381080 0.237840 -0.000000 4 Cu 1 5.382320 5.382320 0.235361 -0.000000 5 O 2 3.235443 3.235443 -0.470886 0.000000 6 O 2 3.238188 3.238188 -0.476376 0.000000 7 Cu 1 5.380297 5.380297 0.239406 -0.000000 8 Cu 1 5.380653 5.380653 0.238693 0.000000 9 Cu 1 5.383802 5.383802 0.232397 -0.000000 10 Cu 1 5.378957 5.378957 0.242086 -0.000000 11 O 2 3.237386 3.237385 -0.474771 0.000000 12 O 2 3.235349 3.235349 -0.470698 0.000000 13 Cu 1 5.378451 5.378451 0.243098 0.000000 14 Cu 1 5.387941 5.387942 0.224117 -0.000000 15 Cu 1 5.379930 5.379930 0.240140 -0.000000 16 Cu 1 5.381944 5.381944 0.236111 -0.000000 17 O 2 3.235066 3.235066 -0.470133 0.000000 18 O 2 3.233448 3.233448 -0.466896 0.000000 19 Cu 1 5.381986 5.381986 0.236028 -0.000000 20 Cu 1 5.384125 5.384125 0.231751 -0.000000 21 Cu 1 5.381022 5.381022 0.237956 -0.000000 22 Cu 1 5.382016 5.382016 0.235968 -0.000000 23 O 2 3.235035 3.235035 -0.470070 0.000000 24 O 2 3.234844 3.234844 -0.469688 0.000000 25 Cu 1 5.382454 5.382455 0.235091 -0.000000 26 Cu 1 5.384547 5.384547 0.230906 -0.000000 27 Cu 1 5.380809 5.380809 0.238383 -0.000000 28 Cu 1 5.383355 5.383355 0.233290 0.000000 29 O 2 3.237911 3.237911 -0.475822 0.000000 30 O 2 3.237972 3.237972 -0.475945 0.000000 31 Cu 1 5.382579 5.382579 0.234842 -0.000000 32 Cu 1 5.383259 5.383259 0.233483 -0.000000 33 Cu 1 5.382685 5.382685 0.234630 -0.000000 34 Cu 1 5.381068 5.381068 0.237863 -0.000000 35 O 2 3.239738 3.239738 -0.479476 0.000000 36 O 2 3.237470 3.237470 -0.474939 0.000000 37 Cu 1 5.382947 5.382947 0.234106 -0.000000 38 Cu 1 5.385973 5.385973 0.228054 -0.000000 39 Cu 1 5.377938 5.377938 0.244125 -0.000000 40 Cu 1 5.382510 5.382510 0.234980 -0.000000 41 O 2 3.234496 3.234496 -0.468991 0.000000 42 O 2 3.235897 3.235897 -0.471794 0.000000 43 Cu 1 5.384188 5.384188 0.231624 -0.000000 44 Cu 1 5.387527 5.387527 0.224946 -0.000000 45 Cu 1 5.377078 5.377079 0.245843 -0.000000 46 Cu 1 5.386708 5.386708 0.226584 -0.000000 47 O 2 3.234764 3.234764 -0.469528 0.000000 48 O 2 3.236307 3.236306 -0.472613 0.000000 49 Cu 1 5.382332 5.382332 0.235336 -0.000000 50 Cu 1 5.383929 5.383929 0.232143 -0.000000 51 Cu 1 5.380358 5.380358 0.239284 -0.000000 52 Cu 1 5.384748 5.384748 0.230503 0.000000 53 O 2 3.234706 3.234706 -0.469413 0.000000 54 O 2 3.237634 3.237634 -0.475268 0.000000 55 Cu 1 5.387627 5.387627 0.224745 -0.000000 56 Cu 1 5.381775 5.381775 0.236450 -0.000000 57 Cu 1 5.383046 5.383046 0.233909 -0.000000 58 Cu 1 5.379363 5.379363 0.241275 -0.000000 59 O 2 3.233105 3.233105 -0.466210 0.000000 60 O 2 3.239550 3.239550 -0.479099 0.000000 61 Cu 1 5.381929 5.381929 0.236142 -0.000000 62 Cu 1 5.383774 5.383774 0.232451 -0.000000 63 Cu 1 5.379078 5.379078 0.241844 0.000000 64 Cu 1 5.382176 5.382176 0.235649 -0.000000 65 O 2 3.235765 3.235765 -0.471530 0.000000 66 O 2 3.237759 3.237759 -0.475517 0.000000 67 Cu 1 5.381563 5.381563 0.236875 -0.000000 68 Cu 1 5.383857 5.383857 0.232285 -0.000000 69 Cu 1 5.375599 5.375599 0.248802 -0.000000 70 Cu 1 5.382783 5.382783 0.234433 0.000000 71 O 2 3.237885 3.237885 -0.475769 0.000000 72 O 2 3.238584 3.238584 -0.477167 0.000000 73 Cu 1 5.378811 5.378811 0.242378 -0.000000 74 Cu 1 5.384759 5.384759 0.230483 -0.000000 75 Cu 1 5.380750 5.380750 0.238499 -0.000000 76 Cu 1 5.382672 5.382672 0.234656 -0.000000 77 O 2 3.236105 3.236105 -0.472210 0.000000 78 O 2 3.238541 3.238541 -0.477082 0.000000 79 Cu 1 5.384834 5.384834 0.230332 -0.000000 80 Cu 1 5.385774 5.385774 0.228452 0.000000 81 Cu 1 5.381110 5.381110 0.237781 -0.000000 82 Cu 1 5.380933 5.380933 0.238134 -0.000000 83 O 2 3.236549 3.236549 -0.473098 0.000000 84 O 2 3.237422 3.237422 -0.474843 0.000000 85 Cu 1 5.379828 5.379828 0.240344 0.000000 86 Cu 1 5.383768 5.383768 0.232463 0.000000 87 Cu 1 5.382557 5.382557 0.234887 -0.000000 88 Cu 1 5.378966 5.378966 0.242068 -0.000000 89 O 2 3.233114 3.233113 -0.466227 0.000000 90 O 2 3.235631 3.235631 -0.471262 0.000000 91 Cu 1 5.381765 5.381765 0.236469 0.000000 92 Cu 1 5.382671 5.382671 0.234658 0.000000 93 Cu 1 5.380145 5.380145 0.239710 -0.000000 94 Cu 1 5.380598 5.380598 0.238803 -0.000000 95 O 2 3.234670 3.234670 -0.469339 0.000000 96 O 2 3.234676 3.234676 -0.469353 0.000000 97 Cu 1 5.381014 5.381014 0.237973 -0.000000 98 Cu 1 5.383545 5.383545 0.232910 0.000000 99 Cu 1 5.382434 5.382434 0.235132 -0.000000 100 Cu 1 5.381279 5.381280 0.237441 -0.000000 101 O 2 3.235069 3.235068 -0.470137 0.000000 102 O 2 3.235418 3.235418 -0.470836 0.000000 103 Cu 1 5.385474 5.385474 0.229052 -0.000000 104 Cu 1 5.382947 5.382947 0.234107 -0.000000 105 Cu 1 5.380191 5.380191 0.239617 0.000000 106 Cu 1 5.378581 5.378581 0.242838 -0.000000 107 O 2 3.236711 3.236711 -0.473422 0.000000 108 O 2 3.237982 3.237982 -0.475964 0.000000 109 Cu 1 5.382433 5.382433 0.235135 -0.000000 110 Cu 1 5.385092 5.385092 0.229817 -0.000000 111 Cu 1 5.383060 5.383060 0.233879 -0.000000 112 Cu 1 5.381165 5.381165 0.237670 -0.000000 113 O 2 3.236616 3.236616 -0.473232 0.000000 114 O 2 3.236319 3.236319 -0.472638 0.000000 115 Cu 1 5.382795 5.382795 0.234410 -0.000000 116 Cu 1 5.385323 5.385323 0.229354 -0.000000 117 Cu 1 5.380499 5.380499 0.239001 -0.000000 118 Cu 1 5.381984 5.381984 0.236032 -0.000000 119 O 2 3.235425 3.235425 -0.470850 0.000000 120 O 2 3.234406 3.234406 -0.468812 0.000000 121 Cu 1 5.380489 5.380489 0.239022 -0.000000 122 Cu 1 5.378148 5.378148 0.243704 0.000000 123 Cu 1 5.379573 5.379573 0.240855 -0.000000 124 Cu 1 5.384320 5.384320 0.231360 0.000000 125 O 2 3.237335 3.237335 -0.474670 0.000000 126 O 2 3.239043 3.239043 -0.478086 0.000000 127 Cu 1 5.381923 5.381923 0.236154 -0.000000 128 Cu 1 5.380754 5.380754 0.238492 -0.000000 129 Cu 1 5.380589 5.380589 0.238822 -0.000000 130 Cu 1 5.385125 5.385125 0.229750 -0.000000 131 O 2 3.241634 3.241634 -0.483269 0.000000 132 O 2 3.237790 3.237790 -0.475581 0.000000 133 Cu 1 5.381283 5.381283 0.237434 0.000000 134 Cu 1 5.383312 5.383313 0.233375 -0.000000 135 Cu 1 5.378664 5.378664 0.242671 -0.000000 136 Cu 1 5.381921 5.381921 0.236157 -0.000000 137 O 2 3.236636 3.236636 -0.473272 0.000000 138 O 2 3.237027 3.237027 -0.474054 0.000000 139 Cu 1 5.382115 5.382115 0.235769 -0.000000 140 Cu 1 5.381846 5.381846 0.236308 0.000000 141 Cu 1 5.376188 5.376188 0.247625 -0.000000 142 Cu 1 5.383868 5.383868 0.232264 -0.000000 143 O 2 3.235193 3.235193 -0.470387 -0.000000 144 O 2 3.240361 3.240361 -0.480723 0.000000 145 Cu 1 5.380259 5.380260 0.239481 -0.000000 146 Cu 1 5.381724 5.381724 0.236551 -0.000000 147 Cu 1 5.381643 5.381643 0.236713 -0.000000 148 Cu 1 5.386646 5.386646 0.226708 0.000000 149 O 2 3.239310 3.239309 -0.478619 0.000000 150 O 2 3.233125 3.233125 -0.466250 0.000000 151 Cu 1 5.384679 5.384679 0.230642 -0.000000 152 Cu 1 5.379936 5.379936 0.240128 -0.000000 153 Cu 1 5.380969 5.380969 0.238061 -0.000000 154 Cu 1 5.384175 5.384175 0.231651 -0.000000 155 O 2 3.237894 3.237894 -0.475788 0.000000 156 O 2 3.234397 3.234397 -0.468794 0.000000 157 Cu 1 5.384094 5.384094 0.231812 0.000000 158 Cu 1 5.383307 5.383307 0.233387 -0.000000 159 Cu 1 5.379575 5.379575 0.240850 -0.000000 160 Cu 1 5.381945 5.381945 0.236109 -0.000000 161 O 2 3.235100 3.235100 -0.470199 0.000000 162 O 2 3.233663 3.233663 -0.467325 0.000000 163 Cu 1 5.381471 5.381471 0.237059 -0.000000 164 Cu 1 5.383415 5.383415 0.233171 -0.000000 165 Cu 1 5.376464 5.376464 0.247071 -0.000000 166 Cu 1 5.384590 5.384590 0.230819 -0.000000 167 O 2 3.237802 3.237802 -0.475604 0.000000 168 O 2 3.237088 3.237088 -0.474176 0.000000 169 Cu 1 5.384787 5.384787 0.230427 -0.000000 170 Cu 1 5.383179 5.383179 0.233641 -0.000000 171 Cu 1 5.379868 5.379868 0.240263 0.000000 172 Cu 1 5.381098 5.381098 0.237804 -0.000000 173 O 2 3.234653 3.234653 -0.469305 0.000000 174 O 2 3.233953 3.233953 -0.467905 0.000000 175 Cu 1 5.382566 5.382566 0.234868 0.000000 176 Cu 1 5.383411 5.383411 0.233178 -0.000000 177 Cu 1 5.385456 5.385456 0.229088 0.000000 178 Cu 1 5.380700 5.380700 0.238600 -0.000000 179 O 2 3.239066 3.239066 -0.478132 0.000000 180 O 2 3.237033 3.237033 -0.474066 -0.000000 181 Cu 1 5.383439 5.383439 0.233122 -0.000000 182 Cu 1 5.386267 5.386267 0.227466 -0.000000 183 Cu 1 5.383643 5.383643 0.232715 -0.000000 184 Cu 1 5.383286 5.383286 0.233428 0.000000 185 O 2 3.238244 3.238244 -0.476488 0.000000 186 O 2 3.232348 3.232348 -0.464696 -0.000000 187 Cu 1 5.380368 5.380368 0.239265 -0.000000 188 Cu 1 5.383366 5.383366 0.233268 0.000000 189 Cu 1 5.378152 5.378152 0.243697 -0.000000 190 Cu 1 5.382258 5.382258 0.235483 -0.000000 191 O 2 3.237628 3.237628 -0.475257 0.000000 192 O 2 3.234837 3.234837 -0.469674 0.000000 193 Cu 1 5.385496 5.385496 0.229008 -0.000000 194 Cu 1 5.387293 5.387293 0.225415 -0.000000 195 Cu 1 5.382102 5.382102 0.235797 -0.000000 196 Cu 1 5.379866 5.379866 0.240268 -0.000000 197 O 2 3.233201 3.233201 -0.466402 0.000000 198 O 2 3.233716 3.233716 -0.467432 0.000000 199 Cu 1 5.380332 5.380333 0.239335 -0.000000 200 Cu 1 5.381596 5.381596 0.236807 0.000000 201 Cu 1 5.385248 5.385248 0.229504 -0.000000 202 Cu 1 5.379105 5.379105 0.241791 -0.000000 203 O 2 3.233762 3.233762 -0.467524 0.000000 204 O 2 3.234972 3.234972 -0.469944 0.000000 205 Cu 1 5.381804 5.381804 0.236392 -0.000000 206 Cu 1 5.382666 5.382666 0.234669 0.000000 207 Cu 1 5.382719 5.382719 0.234561 -0.000000 208 Cu 1 5.379608 5.379608 0.240784 -0.000000 209 O 2 3.237024 3.237024 -0.474047 0.000000 210 O 2 3.236013 3.236013 -0.472027 0.000000 211 Cu 1 5.380964 5.380964 0.238073 -0.000000 212 Cu 1 5.383755 5.383755 0.232491 0.000000 213 Cu 1 5.378713 5.378713 0.242574 -0.000000 214 Cu 1 5.382376 5.382376 0.235248 -0.000000 215 O 2 3.233818 3.233818 -0.467635 0.000000 216 O 2 3.233328 3.233328 -0.466656 0.000000 217 Cu 1 5.379364 5.379364 0.241272 0.000000 218 Cu 1 5.381926 5.381926 0.236148 -0.000000 219 Cu 1 5.379875 5.379875 0.240250 -0.000000 220 Cu 1 5.384866 5.384866 0.230267 -0.000000 221 O 2 3.237936 3.237936 -0.475872 0.000000 222 O 2 3.238914 3.238914 -0.477829 0.000000 223 Cu 1 5.383571 5.383571 0.232857 -0.000000 224 Cu 1 5.383062 5.383062 0.233875 -0.000000 225 Cu 1 5.382716 5.382716 0.234568 -0.000000 226 Cu 1 5.386445 5.386445 0.227109 -0.000000 227 O 2 3.235107 3.235107 -0.470214 0.000000 228 O 2 3.235707 3.235707 -0.471414 0.000000 229 Cu 1 5.382319 5.382319 0.235361 -0.000000 230 Cu 1 5.381892 5.381893 0.236215 -0.000000 231 Cu 1 5.380432 5.380432 0.239137 -0.000000 232 Cu 1 5.382772 5.382772 0.234456 0.000000 233 O 2 3.238501 3.238501 -0.477002 0.000000 234 O 2 3.234607 3.234607 -0.469213 0.000000 235 Cu 1 5.379224 5.379224 0.241552 -0.000000 236 Cu 1 5.383635 5.383635 0.232730 0.000000 237 Cu 1 5.380246 5.380246 0.239508 -0.000000 238 Cu 1 5.383229 5.383229 0.233542 -0.000000 239 O 2 3.237105 3.237105 -0.474209 0.000000 240 O 2 3.236246 3.236246 -0.472492 0.000000 241 Cu 1 5.377499 5.377499 0.245002 0.000000 242 Cu 1 5.383724 5.383724 0.232552 -0.000000 243 Cu 1 5.380128 5.380128 0.239745 -0.000000 244 Cu 1 5.386067 5.386067 0.227867 -0.000000 245 O 2 3.238558 3.238557 -0.477115 0.000000 246 O 2 3.234387 3.234387 -0.468774 0.000000 247 Cu 1 5.379645 5.379645 0.240711 0.000000 248 Cu 1 5.380111 5.380112 0.239777 -0.000000 249 Cu 1 5.382879 5.382879 0.234242 -0.000000 250 Cu 1 5.383862 5.383862 0.232276 -0.000000 251 O 2 3.235644 3.235644 -0.471288 0.000000 252 O 2 3.236049 3.236049 -0.472098 0.000000 253 Cu 1 5.383653 5.383653 0.232694 -0.000000 254 Cu 1 5.383206 5.383206 0.233589 -0.000000 255 Cu 1 5.381936 5.381936 0.236129 0.000000 256 Cu 1 5.380673 5.380673 0.238654 -0.000000 257 O 2 3.233617 3.233617 -0.467235 0.000000 258 O 2 3.234827 3.234827 -0.469654 0.000000 259 Cu 1 5.382426 5.382426 0.235148 -0.000000 260 Cu 1 5.383265 5.383265 0.233471 -0.000000 261 Cu 1 5.380515 5.380515 0.238969 -0.000000 262 Cu 1 5.382899 5.382898 0.234203 0.000000 263 O 2 3.236983 3.236983 -0.473966 0.000000 264 O 2 3.234287 3.234287 -0.468574 0.000000 265 Cu 1 5.380260 5.380260 0.239481 -0.000000 266 Cu 1 5.388091 5.388091 0.223819 0.000000 267 Cu 1 5.383039 5.383039 0.233923 -0.000000 268 Cu 1 5.375987 5.375987 0.248026 0.000000 269 O 2 3.233179 3.233179 -0.466359 0.000000 270 O 2 3.234043 3.234043 -0.468086 0.000000 271 Cu 1 5.382180 5.382180 0.235641 0.000000 272 Cu 1 5.384765 5.384765 0.230469 -0.000000 273 Cu 1 5.384255 5.384255 0.231489 -0.000000 274 Cu 1 5.380203 5.380203 0.239594 -0.000000 275 O 2 3.235712 3.235712 -0.471424 0.000000 276 O 2 3.237839 3.237839 -0.475677 0.000000 277 Cu 1 5.383310 5.383310 0.233379 -0.000000 278 Cu 1 5.386224 5.386224 0.227552 0.000000 279 Cu 1 5.383876 5.383876 0.232249 -0.000000 280 Cu 1 5.379300 5.379300 0.241401 0.000000 281 O 2 3.234419 3.234419 -0.468838 0.000000 282 O 2 3.232803 3.232803 -0.465607 0.000000 283 Cu 1 5.380101 5.380101 0.239797 -0.000000 284 Cu 1 5.384736 5.384736 0.230528 -0.000000 285 Cu 1 5.383070 5.383070 0.233860 -0.000000 286 Cu 1 5.381416 5.381416 0.237168 -0.000000 287 O 2 3.232490 3.232489 -0.464979 0.000000 288 O 2 3.236703 3.236703 -0.473405 0.000000 289 Cu 1 5.382247 5.382247 0.235506 -0.000000 290 Cu 1 5.385732 5.385732 0.228537 -0.000000 291 Cu 1 5.383144 5.383144 0.233711 -0.000000 292 Cu 1 5.384083 5.384083 0.231834 -0.000000 293 O 2 3.232164 3.232164 -0.464328 0.000000 294 O 2 3.235039 3.235039 -0.470079 0.000000 295 Cu 1 5.382126 5.382126 0.235748 -0.000000 296 Cu 1 5.383290 5.383290 0.233419 -0.000000 297 Cu 1 5.382408 5.382408 0.235183 -0.000000 298 Cu 1 5.380060 5.380060 0.239880 -0.000000 299 O 2 3.232782 3.232782 -0.465564 0.000000 300 O 2 3.237607 3.237607 -0.475214 0.000000 301 Cu 1 5.379958 5.379958 0.240084 -0.000000 302 Cu 1 5.388693 5.388693 0.222613 -0.000000 303 Cu 1 5.379955 5.379955 0.240090 -0.000000 304 Cu 1 5.382820 5.382820 0.234361 -0.000000 305 O 2 3.235063 3.235063 -0.470125 0.000000 306 O 2 3.234370 3.234370 -0.468739 0.000000 307 Cu 1 5.384869 5.384869 0.230262 -0.000000 308 Cu 1 5.387802 5.387802 0.224396 -0.000000 309 Cu 1 5.382058 5.382058 0.235883 -0.000000 310 Cu 1 5.380919 5.380919 0.238162 -0.000000 311 O 2 3.232754 3.232754 -0.465509 0.000000 312 O 2 3.233236 3.233236 -0.466472 0.000000 313 Cu 1 5.380458 5.380459 0.239083 -0.000000 314 Cu 1 5.383641 5.383641 0.232718 -0.000000 315 Cu 1 5.382396 5.382396 0.235208 -0.000000 316 Cu 1 5.380121 5.380121 0.239758 -0.000000 317 O 2 3.236857 3.236857 -0.473715 0.000000 318 O 2 3.239130 3.239130 -0.478259 0.000000 319 Cu 1 5.383792 5.383792 0.232417 -0.000000 320 Cu 1 5.380648 5.380648 0.238704 -0.000000 321 Cu 1 5.381341 5.381341 0.237319 -0.000000 322 Cu 1 5.381263 5.381263 0.237474 -0.000000 323 O 2 3.235887 3.235887 -0.471774 0.000000 324 O 2 3.236781 3.236781 -0.473562 0.000000 325 Cu 1 5.382805 5.382805 0.234390 -0.000000 326 Cu 1 5.383107 5.383107 0.233786 0.000000 327 Cu 1 5.380669 5.380669 0.238663 -0.000000 328 Cu 1 5.383340 5.383340 0.233321 -0.000000 329 O 2 3.235278 3.235278 -0.470555 0.000000 330 O 2 3.235775 3.235775 -0.471550 0.000000 331 Cu 1 5.384163 5.384163 0.231675 -0.000000 332 Cu 1 5.383070 5.383070 0.233861 -0.000000 333 Cu 1 5.375694 5.375694 0.248613 -0.000000 334 Cu 1 5.384903 5.384903 0.230193 0.000000 335 O 2 3.233131 3.233131 -0.466262 0.000000 336 O 2 3.235493 3.235493 -0.470985 0.000000 337 Cu 1 5.383335 5.383335 0.233329 -0.000000 338 Cu 1 5.384625 5.384625 0.230751 -0.000000 339 Cu 1 5.380470 5.380470 0.239061 -0.000000 340 Cu 1 5.382029 5.382029 0.235943 -0.000000 341 O 2 3.234398 3.234398 -0.468796 0.000000 342 O 2 3.235280 3.235279 -0.470559 0.000000 343 Cu 1 5.383480 5.383480 0.233039 -0.000000 344 Cu 1 5.384211 5.384211 0.231578 -0.000000 345 Cu 1 5.383472 5.383472 0.233055 0.000000 346 Cu 1 5.377335 5.377335 0.245330 -0.000000 347 O 2 3.233874 3.233874 -0.467748 0.000000 348 O 2 3.232696 3.232696 -0.465392 0.000000 349 Cu 1 5.380933 5.380933 0.238135 -0.000000 350 Cu 1 5.384607 5.384607 0.230787 0.000000 351 Cu 1 5.375159 5.375159 0.249682 0.000000 352 Cu 1 5.381306 5.381306 0.237387 -0.000000 353 O 2 3.236439 3.236439 -0.472878 0.000000 354 O 2 3.235016 3.235016 -0.470032 0.000000 355 Cu 1 5.382647 5.382647 0.234707 -0.000000 356 Cu 1 5.385285 5.385285 0.229430 -0.000000 357 Cu 1 5.380824 5.380824 0.238351 -0.000000 358 Cu 1 5.384000 5.384000 0.232000 -0.000000 359 O 2 3.235139 3.235139 -0.470278 0.000000 360 O 2 3.231198 3.231198 -0.462395 0.000000 361 Cu 1 5.385176 5.385176 0.229649 -0.000000 362 Cu 1 5.384156 5.384156 0.231689 0.000000 363 Cu 1 5.383433 5.383433 0.233133 0.000000 364 Cu 1 5.377268 5.377268 0.245463 -0.000000 365 O 2 3.232003 3.232003 -0.464007 0.000000 366 O 2 3.235521 3.235520 -0.471041 0.000000 367 Cu 1 5.381591 5.381591 0.236818 -0.000000 368 Cu 1 5.384476 5.384476 0.231048 0.000000 369 Cu 1 5.384618 5.384618 0.230764 -0.000000 370 Cu 1 5.375442 5.375442 0.249117 0.000000 371 O 2 3.235076 3.235076 -0.470152 0.000000 372 O 2 3.231247 3.231247 -0.462494 0.000000 373 Cu 1 5.379102 5.379102 0.241796 0.000000 374 Cu 1 5.383403 5.383403 0.233194 0.000000 375 Cu 1 5.383039 5.383039 0.233923 -0.000000 376 Cu 1 5.380650 5.380650 0.238700 -0.000000 377 O 2 3.233296 3.233296 -0.466593 0.000000 378 O 2 3.231554 3.231554 -0.463109 0.000000 379 Cu 1 5.379767 5.379767 0.240466 0.000000 380 Cu 1 5.383032 5.383032 0.233937 0.000000 381 Cu 1 5.384125 5.384125 0.231749 -0.000000 382 Cu 1 5.381399 5.381399 0.237203 0.000000 383 O 2 3.234725 3.234725 -0.469451 0.000000 384 O 2 3.230559 3.230559 -0.461117 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.377 2 Cu 1 11.000 5.690 5.690 -0.000 -0.380 3 Cu 1 11.000 5.689 5.689 -0.000 -0.379 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.622 2.622 0.000 0.756 6 O 2 6.000 2.622 2.622 0.000 0.756 7 Cu 1 11.000 5.688 5.688 -0.000 -0.375 8 Cu 1 11.000 5.687 5.687 -0.000 -0.375 9 Cu 1 11.000 5.689 5.689 -0.000 -0.379 10 Cu 1 11.000 5.688 5.688 0.000 -0.377 11 O 2 6.000 2.622 2.622 0.000 0.756 12 O 2 6.000 2.622 2.622 -0.000 0.756 13 Cu 1 11.000 5.687 5.687 0.000 -0.374 14 Cu 1 11.000 5.690 5.690 -0.000 -0.381 15 Cu 1 11.000 5.689 5.689 -0.000 -0.377 16 Cu 1 11.000 5.689 5.689 -0.000 -0.377 17 O 2 6.000 2.622 2.622 0.000 0.756 18 O 2 6.000 2.622 2.622 -0.000 0.757 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.689 5.689 -0.000 -0.378 21 Cu 1 11.000 5.688 5.688 0.000 -0.377 22 Cu 1 11.000 5.689 5.689 -0.000 -0.378 23 O 2 6.000 2.622 2.622 0.000 0.755 24 O 2 6.000 2.622 2.622 0.000 0.757 25 Cu 1 11.000 5.689 5.689 -0.000 -0.379 26 Cu 1 11.000 5.689 5.689 -0.000 -0.379 27 Cu 1 11.000 5.691 5.691 -0.000 -0.381 28 Cu 1 11.000 5.689 5.689 0.000 -0.377 29 O 2 6.000 2.623 2.623 -0.000 0.755 30 O 2 6.000 2.623 2.623 0.000 0.754 31 Cu 1 11.000 5.690 5.690 0.000 -0.379 32 Cu 1 11.000 5.691 5.691 -0.000 -0.381 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.689 5.689 -0.000 -0.378 35 O 2 6.000 2.623 2.623 -0.000 0.754 36 O 2 6.000 2.623 2.623 0.000 0.754 37 Cu 1 11.000 5.689 5.689 0.000 -0.378 38 Cu 1 11.000 5.689 5.689 -0.000 -0.379 39 Cu 1 11.000 5.689 5.689 0.000 -0.377 40 Cu 1 11.000 5.689 5.689 -0.000 -0.378 41 O 2 6.000 2.623 2.623 0.000 0.754 42 O 2 6.000 2.623 2.623 0.000 0.755 43 Cu 1 11.000 5.690 5.690 -0.000 -0.379 44 Cu 1 11.000 5.690 5.690 -0.000 -0.380 45 Cu 1 11.000 5.688 5.688 -0.000 -0.376 46 Cu 1 11.000 5.690 5.690 -0.000 -0.380 47 O 2 6.000 2.623 2.623 0.000 0.754 48 O 2 6.000 2.622 2.622 0.000 0.755 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.690 5.690 -0.000 -0.380 51 Cu 1 11.000 5.690 5.690 -0.000 -0.379 52 Cu 1 11.000 5.690 5.690 -0.000 -0.379 53 O 2 6.000 2.622 2.622 0.000 0.756 54 O 2 6.000 2.622 2.622 -0.000 0.756 55 Cu 1 11.000 5.691 5.691 -0.000 -0.382 56 Cu 1 11.000 5.689 5.689 -0.000 -0.378 57 Cu 1 11.000 5.689 5.689 -0.000 -0.379 58 Cu 1 11.000 5.690 5.690 -0.000 -0.379 59 O 2 6.000 2.622 2.622 0.000 0.756 60 O 2 6.000 2.623 2.623 -0.000 0.755 61 Cu 1 11.000 5.690 5.690 -0.000 -0.379 62 Cu 1 11.000 5.689 5.689 -0.000 -0.378 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.690 5.690 -0.000 -0.381 65 O 2 6.000 2.623 2.623 -0.000 0.754 66 O 2 6.000 2.623 2.623 -0.000 0.755 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.688 5.688 -0.000 -0.377 69 Cu 1 11.000 5.689 5.689 -0.000 -0.378 70 Cu 1 11.000 5.690 5.690 -0.000 -0.380 71 O 2 6.000 2.623 2.623 0.000 0.755 72 O 2 6.000 2.622 2.622 0.000 0.756 73 Cu 1 11.000 5.689 5.689 0.000 -0.377 74 Cu 1 11.000 5.689 5.689 -0.000 -0.379 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.622 2.622 0.000 0.755 78 O 2 6.000 2.623 2.623 0.000 0.754 79 Cu 1 11.000 5.690 5.690 -0.000 -0.380 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.622 2.622 0.000 0.756 84 O 2 6.000 2.623 2.623 -0.000 0.755 85 Cu 1 11.000 5.689 5.689 0.000 -0.377 86 Cu 1 11.000 5.687 5.687 0.000 -0.374 87 Cu 1 11.000 5.689 5.689 -0.000 -0.377 88 Cu 1 11.000 5.688 5.688 -0.000 -0.377 89 O 2 6.000 2.622 2.622 0.000 0.755 90 O 2 6.000 2.622 2.622 0.000 0.755 91 Cu 1 11.000 5.688 5.688 -0.000 -0.377 92 Cu 1 11.000 5.688 5.688 0.000 -0.375 93 Cu 1 11.000 5.688 5.688 -0.000 -0.377 94 Cu 1 11.000 5.689 5.689 0.000 -0.377 95 O 2 6.000 2.622 2.622 0.000 0.756 96 O 2 6.000 2.623 2.623 0.000 0.755 97 Cu 1 11.000 5.688 5.688 0.000 -0.377 98 Cu 1 11.000 5.688 5.688 0.000 -0.377 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.689 5.689 -0.000 -0.379 101 O 2 6.000 2.622 2.622 0.000 0.756 102 O 2 6.000 2.622 2.622 0.000 0.755 103 Cu 1 11.000 5.690 5.690 -0.000 -0.380 104 Cu 1 11.000 5.690 5.690 -0.000 -0.379 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.377 107 O 2 6.000 2.623 2.623 -0.000 0.755 108 O 2 6.000 2.623 2.623 -0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.377 110 Cu 1 11.000 5.690 5.690 -0.000 -0.381 111 Cu 1 11.000 5.690 5.690 -0.000 -0.379 112 Cu 1 11.000 5.690 5.690 -0.000 -0.379 113 O 2 6.000 2.623 2.623 -0.000 0.755 114 O 2 6.000 2.623 2.623 0.000 0.754 115 Cu 1 11.000 5.689 5.689 -0.000 -0.377 116 Cu 1 11.000 5.688 5.688 -0.000 -0.376 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 -0.000 -0.378 119 O 2 6.000 2.623 2.623 0.000 0.754 120 O 2 6.000 2.622 2.622 0.000 0.756 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.689 5.689 -0.000 -0.378 123 Cu 1 11.000 5.688 5.688 0.000 -0.376 124 Cu 1 11.000 5.687 5.687 0.000 -0.374 125 O 2 6.000 2.622 2.622 -0.000 0.755 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.689 5.689 -0.000 -0.378 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.690 5.690 -0.000 -0.379 131 O 2 6.000 2.623 2.623 -0.000 0.754 132 O 2 6.000 2.623 2.623 0.000 0.755 133 Cu 1 11.000 5.688 5.688 -0.000 -0.376 134 Cu 1 11.000 5.689 5.689 -0.000 -0.377 135 Cu 1 11.000 5.688 5.688 -0.000 -0.377 136 Cu 1 11.000 5.688 5.688 -0.000 -0.377 137 O 2 6.000 2.622 2.622 -0.000 0.755 138 O 2 6.000 2.622 2.622 0.000 0.756 139 Cu 1 11.000 5.689 5.689 -0.000 -0.379 140 Cu 1 11.000 5.690 5.690 -0.000 -0.380 141 Cu 1 11.000 5.689 5.689 0.000 -0.378 142 Cu 1 11.000 5.689 5.689 -0.000 -0.379 143 O 2 6.000 2.622 2.622 -0.000 0.756 144 O 2 6.000 2.623 2.623 0.000 0.753 145 Cu 1 11.000 5.689 5.689 -0.000 -0.378 146 Cu 1 11.000 5.689 5.689 -0.000 -0.377 147 Cu 1 11.000 5.688 5.688 0.000 -0.377 148 Cu 1 11.000 5.687 5.687 0.000 -0.374 149 O 2 6.000 2.622 2.622 0.000 0.756 150 O 2 6.000 2.622 2.622 0.000 0.756 151 Cu 1 11.000 5.689 5.689 -0.000 -0.379 152 Cu 1 11.000 5.689 5.689 0.000 -0.378 153 Cu 1 11.000 5.689 5.689 -0.000 -0.377 154 Cu 1 11.000 5.689 5.689 -0.000 -0.378 155 O 2 6.000 2.622 2.622 -0.000 0.757 156 O 2 6.000 2.622 2.622 0.000 0.755 157 Cu 1 11.000 5.688 5.688 -0.000 -0.376 158 Cu 1 11.000 5.689 5.689 -0.000 -0.378 159 Cu 1 11.000 5.689 5.689 0.000 -0.377 160 Cu 1 11.000 5.688 5.688 -0.000 -0.377 161 O 2 6.000 2.623 2.623 0.000 0.754 162 O 2 6.000 2.622 2.622 -0.000 0.757 163 Cu 1 11.000 5.689 5.689 -0.000 -0.378 164 Cu 1 11.000 5.689 5.689 -0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.377 166 Cu 1 11.000 5.689 5.689 -0.000 -0.378 167 O 2 6.000 2.622 2.622 -0.000 0.755 168 O 2 6.000 2.622 2.622 0.000 0.755 169 Cu 1 11.000 5.689 5.689 -0.000 -0.378 170 Cu 1 11.000 5.688 5.688 -0.000 -0.377 171 Cu 1 11.000 5.688 5.688 0.000 -0.376 172 Cu 1 11.000 5.688 5.688 -0.000 -0.377 173 O 2 6.000 2.622 2.622 0.000 0.756 174 O 2 6.000 2.622 2.622 0.000 0.756 175 Cu 1 11.000 5.689 5.689 -0.000 -0.379 176 Cu 1 11.000 5.689 5.689 -0.000 -0.378 177 Cu 1 11.000 5.690 5.690 -0.000 -0.380 178 Cu 1 11.000 5.689 5.689 -0.000 -0.378 179 O 2 6.000 2.622 2.622 -0.000 0.756 180 O 2 6.000 2.623 2.623 -0.000 0.753 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.690 5.690 -0.000 -0.380 183 Cu 1 11.000 5.689 5.689 -0.000 -0.379 184 Cu 1 11.000 5.689 5.689 -0.000 -0.377 185 O 2 6.000 2.623 2.623 0.000 0.754 186 O 2 6.000 2.623 2.623 -0.000 0.754 187 Cu 1 11.000 5.688 5.688 -0.000 -0.377 188 Cu 1 11.000 5.687 5.687 0.000 -0.374 189 Cu 1 11.000 5.687 5.687 0.000 -0.375 190 Cu 1 11.000 5.689 5.689 -0.000 -0.377 191 O 2 6.000 2.622 2.622 -0.000 0.755 192 O 2 6.000 2.622 2.622 0.000 0.755 193 Cu 1 11.000 5.689 5.689 -0.000 -0.379 194 Cu 1 11.000 5.688 5.688 -0.000 -0.376 195 Cu 1 11.000 5.687 5.687 -0.000 -0.375 196 Cu 1 11.000 5.689 5.689 -0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.754 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.688 5.688 -0.000 -0.377 200 Cu 1 11.000 5.688 5.688 -0.000 -0.376 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.688 5.688 0.000 -0.377 203 O 2 6.000 2.623 2.623 0.000 0.753 204 O 2 6.000 2.621 2.621 -0.000 0.758 205 Cu 1 11.000 5.690 5.690 -0.000 -0.379 206 Cu 1 11.000 5.687 5.687 0.000 -0.374 207 Cu 1 11.000 5.689 5.689 -0.000 -0.379 208 Cu 1 11.000 5.689 5.689 -0.000 -0.379 209 O 2 6.000 2.623 2.623 0.000 0.755 210 O 2 6.000 2.622 2.622 0.000 0.755 211 Cu 1 11.000 5.689 5.689 -0.000 -0.379 212 Cu 1 11.000 5.687 5.687 0.000 -0.373 213 Cu 1 11.000 5.687 5.687 -0.000 -0.374 214 Cu 1 11.000 5.688 5.688 -0.000 -0.376 215 O 2 6.000 2.622 2.622 0.000 0.755 216 O 2 6.000 2.622 2.622 0.000 0.755 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.689 5.689 -0.000 -0.378 219 Cu 1 11.000 5.689 5.689 -0.000 -0.379 220 Cu 1 11.000 5.690 5.690 -0.000 -0.380 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.622 2.622 -0.000 0.755 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 -0.000 -0.378 225 Cu 1 11.000 5.689 5.689 -0.000 -0.379 226 Cu 1 11.000 5.690 5.690 -0.000 -0.380 227 O 2 6.000 2.622 2.622 0.000 0.755 228 O 2 6.000 2.623 2.623 0.000 0.755 229 Cu 1 11.000 5.689 5.689 -0.000 -0.377 230 Cu 1 11.000 5.688 5.688 -0.000 -0.377 231 Cu 1 11.000 5.687 5.687 0.000 -0.375 232 Cu 1 11.000 5.688 5.688 -0.000 -0.376 233 O 2 6.000 2.623 2.623 0.000 0.755 234 O 2 6.000 2.622 2.622 -0.000 0.756 235 Cu 1 11.000 5.688 5.688 0.000 -0.376 236 Cu 1 11.000 5.689 5.689 0.000 -0.377 237 Cu 1 11.000 5.689 5.689 -0.000 -0.378 238 Cu 1 11.000 5.689 5.689 -0.000 -0.378 239 O 2 6.000 2.622 2.622 0.000 0.756 240 O 2 6.000 2.623 2.623 0.000 0.755 241 Cu 1 11.000 5.689 5.689 0.000 -0.377 242 Cu 1 11.000 5.690 5.690 -0.000 -0.380 243 Cu 1 11.000 5.689 5.689 -0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.379 245 O 2 6.000 2.622 2.622 0.000 0.756 246 O 2 6.000 2.622 2.622 -0.000 0.756 247 Cu 1 11.000 5.688 5.688 -0.000 -0.376 248 Cu 1 11.000 5.688 5.688 -0.000 -0.377 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.622 2.622 0.000 0.755 252 O 2 6.000 2.622 2.622 -0.000 0.756 253 Cu 1 11.000 5.688 5.688 -0.000 -0.376 254 Cu 1 11.000 5.688 5.688 -0.000 -0.377 255 Cu 1 11.000 5.688 5.688 0.000 -0.377 256 Cu 1 11.000 5.687 5.687 -0.000 -0.375 257 O 2 6.000 2.622 2.622 0.000 0.755 258 O 2 6.000 2.622 2.622 0.000 0.756 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.688 5.688 -0.000 -0.376 261 Cu 1 11.000 5.688 5.688 0.000 -0.376 262 Cu 1 11.000 5.688 5.688 -0.000 -0.376 263 O 2 6.000 2.623 2.623 0.000 0.754 264 O 2 6.000 2.622 2.622 0.000 0.756 265 Cu 1 11.000 5.689 5.689 -0.000 -0.377 266 Cu 1 11.000 5.688 5.688 0.000 -0.376 267 Cu 1 11.000 5.689 5.689 -0.000 -0.379 268 Cu 1 11.000 5.687 5.687 0.000 -0.373 269 O 2 6.000 2.622 2.622 0.000 0.756 270 O 2 6.000 2.623 2.623 0.000 0.754 271 Cu 1 11.000 5.691 5.691 -0.000 -0.381 272 Cu 1 11.000 5.690 5.690 0.000 -0.379 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.623 2.623 -0.000 0.754 276 O 2 6.000 2.624 2.624 0.000 0.753 277 Cu 1 11.000 5.689 5.689 -0.000 -0.378 278 Cu 1 11.000 5.688 5.688 0.000 -0.376 279 Cu 1 11.000 5.690 5.690 0.000 -0.379 280 Cu 1 11.000 5.688 5.688 -0.000 -0.377 281 O 2 6.000 2.623 2.623 -0.000 0.755 282 O 2 6.000 2.623 2.623 0.000 0.755 283 Cu 1 11.000 5.689 5.689 -0.000 -0.377 284 Cu 1 11.000 5.687 5.687 0.000 -0.375 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.623 2.623 0.000 0.755 288 O 2 6.000 2.622 2.622 0.000 0.755 289 Cu 1 11.000 5.689 5.689 -0.000 -0.378 290 Cu 1 11.000 5.690 5.690 -0.000 -0.379 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.691 5.691 -0.000 -0.383 293 O 2 6.000 2.622 2.622 0.000 0.757 294 O 2 6.000 2.623 2.623 0.000 0.754 295 Cu 1 11.000 5.689 5.689 -0.000 -0.377 296 Cu 1 11.000 5.688 5.688 -0.000 -0.376 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.689 5.689 -0.000 -0.379 299 O 2 6.000 2.622 2.622 0.000 0.756 300 O 2 6.000 2.622 2.622 -0.000 0.755 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.689 5.689 -0.000 -0.378 303 Cu 1 11.000 5.689 5.689 -0.000 -0.377 304 Cu 1 11.000 5.689 5.689 -0.000 -0.377 305 O 2 6.000 2.622 2.622 -0.000 0.756 306 O 2 6.000 2.622 2.622 -0.000 0.756 307 Cu 1 11.000 5.690 5.690 -0.000 -0.380 308 Cu 1 11.000 5.690 5.690 -0.000 -0.380 309 Cu 1 11.000 5.690 5.690 -0.000 -0.379 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.623 2.623 0.000 0.755 312 O 2 6.000 2.622 2.622 -0.000 0.756 313 Cu 1 11.000 5.690 5.690 -0.000 -0.379 314 Cu 1 11.000 5.690 5.690 -0.000 -0.380 315 Cu 1 11.000 5.691 5.691 -0.000 -0.381 316 Cu 1 11.000 5.689 5.689 -0.000 -0.378 317 O 2 6.000 2.623 2.623 -0.000 0.754 318 O 2 6.000 2.623 2.623 -0.000 0.755 319 Cu 1 11.000 5.690 5.690 -0.000 -0.379 320 Cu 1 11.000 5.689 5.689 -0.000 -0.379 321 Cu 1 11.000 5.688 5.688 0.000 -0.377 322 Cu 1 11.000 5.689 5.689 -0.000 -0.377 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.755 325 Cu 1 11.000 5.689 5.689 -0.000 -0.379 326 Cu 1 11.000 5.689 5.689 -0.000 -0.378 327 Cu 1 11.000 5.689 5.689 0.000 -0.378 328 Cu 1 11.000 5.689 5.689 -0.000 -0.379 329 O 2 6.000 2.623 2.623 0.000 0.755 330 O 2 6.000 2.623 2.623 -0.000 0.754 331 Cu 1 11.000 5.688 5.688 -0.000 -0.377 332 Cu 1 11.000 5.688 5.688 -0.000 -0.377 333 Cu 1 11.000 5.688 5.688 -0.000 -0.377 334 Cu 1 11.000 5.690 5.690 -0.000 -0.380 335 O 2 6.000 2.623 2.623 0.000 0.755 336 O 2 6.000 2.622 2.622 -0.000 0.755 337 Cu 1 11.000 5.689 5.689 0.000 -0.378 338 Cu 1 11.000 5.689 5.689 -0.000 -0.378 339 Cu 1 11.000 5.688 5.688 -0.000 -0.376 340 Cu 1 11.000 5.690 5.690 -0.000 -0.380 341 O 2 6.000 2.623 2.623 0.000 0.753 342 O 2 6.000 2.622 2.622 0.000 0.757 343 Cu 1 11.000 5.689 5.689 -0.000 -0.378 344 Cu 1 11.000 5.689 5.689 -0.000 -0.379 345 Cu 1 11.000 5.688 5.688 0.000 -0.376 346 Cu 1 11.000 5.688 5.688 0.000 -0.375 347 O 2 6.000 2.622 2.622 0.000 0.755 348 O 2 6.000 2.622 2.622 0.000 0.756 349 Cu 1 11.000 5.689 5.689 -0.000 -0.378 350 Cu 1 11.000 5.687 5.687 0.000 -0.375 351 Cu 1 11.000 5.687 5.687 0.000 -0.374 352 Cu 1 11.000 5.689 5.689 0.000 -0.377 353 O 2 6.000 2.622 2.622 -0.000 0.756 354 O 2 6.000 2.622 2.622 0.000 0.756 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.688 5.688 -0.000 -0.376 357 Cu 1 11.000 5.688 5.688 -0.000 -0.376 358 Cu 1 11.000 5.689 5.689 -0.000 -0.378 359 O 2 6.000 2.622 2.622 0.000 0.755 360 O 2 6.000 2.622 2.622 -0.000 0.755 361 Cu 1 11.000 5.690 5.690 0.000 -0.379 362 Cu 1 11.000 5.687 5.687 0.000 -0.374 363 Cu 1 11.000 5.688 5.688 0.000 -0.376 364 Cu 1 11.000 5.688 5.688 0.000 -0.375 365 O 2 6.000 2.622 2.622 0.000 0.755 366 O 2 6.000 2.622 2.622 0.000 0.755 367 Cu 1 11.000 5.689 5.689 0.000 -0.378 368 Cu 1 11.000 5.687 5.687 0.000 -0.374 369 Cu 1 11.000 5.688 5.688 0.000 -0.375 370 Cu 1 11.000 5.688 5.688 0.000 -0.376 371 O 2 6.000 2.622 2.622 -0.000 0.756 372 O 2 6.000 2.622 2.622 0.000 0.756 373 Cu 1 11.000 5.687 5.687 0.000 -0.374 374 Cu 1 11.000 5.685 5.685 0.000 -0.371 375 Cu 1 11.000 5.688 5.688 0.000 -0.377 376 Cu 1 11.000 5.688 5.688 0.000 -0.375 377 O 2 6.000 2.623 2.623 0.000 0.755 378 O 2 6.000 2.621 2.621 0.000 0.758 379 Cu 1 11.000 5.689 5.689 0.000 -0.377 380 Cu 1 11.000 5.685 5.685 0.000 -0.370 381 Cu 1 11.000 5.688 5.688 0.000 -0.376 382 Cu 1 11.000 5.688 5.688 0.000 -0.375 383 O 2 6.000 2.623 2.623 0.000 0.754 384 O 2 6.000 2.622 2.622 0.000 0.755 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.725 80 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.944 0.944 0.945 0.944 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.944 0.944 0.944 0.944 0.944 4.722 141 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.725 207 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.725 214 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.725 260 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.725 262 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.944 0.944 0.945 0.944 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.725 303 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.725 307 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.725 352 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.725 356 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.725 361 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.725 373 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.725 382 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.725 14 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.725 68 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.725 80 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.725 86 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.944 0.944 0.945 0.944 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.944 0.944 0.944 0.944 0.944 4.722 141 2 0.012 0.012 0.012 0.012 0.012 0.061 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.725 148 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.725 157 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.725 206 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.725 207 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.725 212 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.725 214 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.725 260 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.725 262 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.725 279 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.725 284 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.944 0.944 0.945 0.944 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.725 302 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.725 303 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.725 307 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.725 344 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.725 352 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.725 356 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.725 361 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.725 362 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.725 368 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.725 373 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.725 375 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.725 376 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.725 382 2 0.012 0.012 0.012 0.012 0.012 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.583673807162995 -------- Informations at step = 10 ------------ Optimization Method = BFGS Total Energy = -14340.5836738072 Internal Pressure [bar] = -637.3829439379 Real energy change = 0.0427174854 Predicted change in energy = -0.0011611739 Scaling factor = 0.0000000000 Step size = 0.0208902075 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 1940.597 Convergence check : Max. step size = 0.0208902075 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0017632919 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0037157425 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0011950934 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -737.3829439379 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 11 -------------------------- CELL| Volume [angstrom^3]: 4810.325 CELL| Vector a [angstrom]: 16.878 0.000 0.000 |a| = 16.878 CELL| Vector b [angstrom]: -0.005 16.884 0.000 |b| = 16.884 CELL| Vector c [angstrom]: 0.005 0.002 16.881 |c| = 16.881 CELL| Angle (b,c), alpha [degree]: 89.994 CELL| Angle (a,c), beta [degree]: 89.982 CELL| Angle (a,b), gamma [degree]: 90.016 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 410527 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2414495 PW_GRID| Information for grid number 49 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3221E-02 Volume (a.u.^3) 32461.6851 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 50 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1879E-01 Volume (a.u.^3) 32461.6851 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 51 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8697E-01 Volume (a.u.^3) 32461.6851 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 52 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5072 Volume (a.u.^3) 32461.6851 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 49 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 50 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 51 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 52 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 13.0 0.00006418 -14340.4642610625 -1.43E+04 2 OT LS 0.15E+00 5.7 -14340.4730964001 3 OT CG 0.15E+00 13.4 0.00005059 -14340.4730299201 -8.77E-03 4 OT LS 0.12E+00 5.6 -14340.4774076267 5 OT CG 0.12E+00 13.1 0.00004634 -14340.4767554201 -3.73E-03 6 OT LS 0.10E+00 5.6 -14340.4796939629 7 OT CG 0.10E+00 13.2 0.00004407 -14340.4791752021 -2.42E-03 8 OT LS 0.82E-01 5.8 -14340.4813553170 9 OT CG 0.82E-01 13.2 0.00004260 -14340.4809733000 -1.80E-03 10 OT LS 0.68E-01 5.6 -14340.4826797422 11 OT CG 0.68E-01 13.1 0.00004157 -14340.4823985154 -1.43E-03 12 OT LS 0.57E-01 5.7 -14340.4837835640 13 OT CG 0.57E-01 13.1 0.00004080 -14340.4835736480 -1.18E-03 14 OT LS 0.49E-01 5.6 -14340.4847293477 15 OT CG 0.49E-01 13.1 0.00004020 -14340.4845700497 -9.96E-04 16 OT LS 0.43E-01 5.6 -14340.4855562991 17 OT CG 0.43E-01 13.1 0.00003972 -14340.4854334833 -8.63E-04 18 OT LS 0.38E-01 5.7 -14340.4862912784 19 OT CG 0.38E-01 13.2 0.00003932 -14340.4861952576 -7.62E-04 20 OT LS 0.34E-01 5.6 -14340.4869537424 21 OT CG 0.34E-01 13.2 0.00003898 -14340.4868777936 -6.83E-04 22 OT LS 0.31E-01 5.6 -14340.4875583333 23 OT CG 0.31E-01 13.2 0.00003869 -14340.4874977179 -6.20E-04 24 OT LS 0.29E-01 5.7 -14340.4881163925 25 OT CG 0.29E-01 13.1 0.00003843 -14340.4880677185 -5.70E-04 26 OT LS 0.27E-01 5.6 -14340.4886369184 27 OT CG 0.27E-01 13.3 0.00003820 -14340.4885977237 -5.30E-04 28 OT LS 0.25E-01 5.7 -14340.4891272078 29 OT CG 0.25E-01 13.3 0.00003799 -14340.4890956841 -4.98E-04 30 OT LS 0.24E-01 5.7 -14340.4895933032 31 OT CG 0.24E-01 13.2 0.00003779 -14340.4895681117 -4.72E-04 32 OT LS 0.23E-01 5.6 -14340.4900403169 33 OT CG 0.23E-01 13.1 0.00003761 -14340.4900204629 -4.52E-04 34 OT LS 0.22E-01 5.6 -14340.4904726720 35 OT CG 0.22E-01 13.1 0.00003745 -14340.4904574186 -4.37E-04 36 OT LS 0.22E-01 5.6 -14340.4908942882 37 OT CG 0.22E-01 13.3 0.00003729 -14340.4908830974 -4.26E-04 38 OT LS 0.21E-01 5.6 -14340.4913087297 39 OT CG 0.21E-01 13.1 0.00003713 -14340.4913012215 -4.18E-04 40 OT LS 0.21E-01 5.7 -14340.4917193281 41 OT CG 0.21E-01 13.1 0.00003698 -14340.4917152535 -4.14E-04 42 OT LS 0.21E-01 5.6 -14340.4921292892 43 OT CG 0.21E-01 13.1 0.00003684 -14340.4921285127 -4.13E-04 44 OT LS 0.21E-01 5.6 -14340.4925417916 45 OT CG 0.21E-01 13.2 0.00003670 -14340.4925442817 -4.16E-04 46 OT LS 0.21E-01 5.6 -14340.4929600829 47 OT CG 0.21E-01 13.2 0.00003656 -14340.4929659100 -4.22E-04 48 OT LS 0.22E-01 5.6 -14340.4933875799 49 OT CG 0.22E-01 13.1 0.00003642 -14340.4933969203 -4.31E-04 50 OT LS 0.23E-01 5.6 -14340.4938279794 51 OT CG 0.23E-01 13.1 0.00003627 -14340.4938411267 -4.44E-04 52 OT LS 0.23E-01 5.6 -14340.4942853866 53 OT CG 0.23E-01 13.1 0.00003613 -14340.4943027713 -4.62E-04 54 OT LS 0.25E-01 5.6 -14340.4947644717 55 OT CG 0.25E-01 13.2 0.00003598 -14340.4947866911 -4.84E-04 56 OT LS 0.26E-01 5.6 -14340.4952706657 57 OT CG 0.26E-01 13.2 0.00003583 -14340.4952985288 -5.12E-04 58 OT LS 0.28E-01 5.6 -14340.4958104152 59 OT CG 0.28E-01 13.1 0.00003567 -14340.4958450061 -5.46E-04 60 OT LS 0.30E-01 5.6 -14340.4963915189 61 OT CG 0.30E-01 13.2 0.00003550 -14340.4964342905 -5.89E-04 62 OT LS 0.33E-01 5.6 -14340.4970235850 63 OT CG 0.33E-01 13.1 0.00003533 -14340.4970764949 -6.42E-04 64 OT LS 0.36E-01 5.6 -14340.4977186640 65 OT CG 0.36E-01 13.1 0.00003514 -14340.4977843757 -7.08E-04 66 OT LS 0.40E-01 5.6 -14340.4984921421 67 OT CG 0.40E-01 13.1 0.00003493 -14340.4985743284 -7.90E-04 68 OT LS 0.45E-01 7.3 -14340.4993640290 69 OT CG 0.45E-01 13.3 0.00003470 -14340.4994678382 -8.94E-04 70 OT LS 0.52E-01 5.7 -14340.5003608539 71 OT CG 0.52E-01 13.1 0.00003445 -14340.5004936425 -1.03E-03 72 OT LS 0.61E-01 5.6 -14340.5015185203 73 OT CG 0.61E-01 13.1 0.00003417 -14340.5016910345 -1.20E-03 74 OT LS 0.73E-01 5.6 -14340.5028867066 75 OT CG 0.73E-01 13.1 0.00003384 -14340.5031150374 -1.42E-03 76 OT LS 0.89E-01 5.7 -14340.5045358171 77 OT CG 0.89E-01 13.3 0.00003346 -14340.5048447270 -1.73E-03 78 OT LS 0.11E+00 5.6 -14340.5065682292 79 OT CG 0.11E+00 13.2 0.00003301 -14340.5069969684 -2.15E-03 80 OT LS 0.14E+00 5.8 -14340.5091368946 81 OT CG 0.14E+00 14.3 0.00003246 -14340.5097495978 -2.75E-03 82 OT LS 0.19E+00 5.6 -14340.5124765346 83 OT CG 0.19E+00 13.1 0.00003177 -14340.5133809824 -3.63E-03 84 OT LS 0.27E+00 5.6 -14340.5169556331 85 OT CG 0.27E+00 13.1 0.00003087 -14340.5183362235 -4.96E-03 86 OT LS 0.39E+00 5.7 -14340.5231579847 87 OT CG 0.39E+00 13.2 0.00002965 -14340.5253265310 -6.99E-03 88 OT LS 0.60E+00 5.6 -14340.5319829057 89 OT CG 0.60E+00 13.1 0.00002793 -14340.5354197160 -1.01E-02 90 OT LS 0.95E+00 5.6 -14340.5446454045 91 OT CG 0.95E+00 14.2 0.00002546 -14340.5498692310 -1.44E-02 92 OT LS 0.15E+01 6.7 -14340.5621338121 93 OT CG 0.15E+01 14.5 0.00002198 -14340.5690533096 -1.92E-02 94 OT LS 0.24E+01 6.7 -14340.5835080264 95 OT CG 0.24E+01 14.4 0.00001755 -14340.5906176615 -2.16E-02 96 OT LS 0.33E+01 6.7 -14340.6041433214 97 OT CG 0.33E+01 14.4 0.00001299 -14340.6086792866 -1.81E-02 98 OT LS 0.47E+01 6.8 -14340.6191724104 99 OT CG 0.47E+01 14.3 0.00000889 -14340.6229290420 -1.42E-02 100 OT LS 0.16E+01 6.7 -14340.6172006097 101 OT CG 0.16E+01 15.8 0.00001068 -14340.6218917234 1.04E-03 102 OT LS 0.32E+01 6.7 -14340.6271482169 103 OT CG 0.32E+01 14.7 0.00008046 -14340.6185362161 3.36E-03 104 OT LS 0.20E+00 6.7 -14336.5005179736 105 OT CG 0.20E+00 14.3 0.00001056 -14340.6344052594 -1.59E-02 106 OT LS 0.23E-01 6.7 -14340.6322134890 107 OT CG 0.23E-01 14.4 0.00000996 -14340.6341748995 2.30E-04 108 OT LS 0.26E-02 6.7 -14340.6339534925 109 OT CG 0.26E-02 14.3 0.00000990 -14340.6341498693 2.50E-05 110 OT LS 0.30E-03 6.6 -14340.6341249525 111 OT CG 0.30E-03 14.3 0.00000989 -14340.6341470311 2.84E-06 112 OT LS 0.34E-04 6.7 -14340.6341441943 113 OT CG 0.34E-04 14.4 0.00000989 -14340.6341467077 3.23E-07 114 OT LS 0.39E-05 6.7 -14340.6341463843 115 OT CG 0.39E-05 14.7 0.00000989 -14340.6341466708 3.69E-08 116 OT LS 0.44E-06 6.8 -14340.6341466339 117 OT CG 0.44E-06 14.3 0.00000989 -14340.6341466666 4.21E-09 118 OT LS 0.50E-07 6.7 -14340.6341466624 119 OT CG 0.50E-07 14.3 0.00000989 -14340.6341466661 4.78E-10 120 OT LS 0.57E-08 6.7 -14340.6341466656 121 OT CG 0.57E-08 14.4 0.00000989 -14340.6341466661 5.46E-11 122 OT LS 0.65E-09 6.7 -14340.6341466660 123 OT CG 0.65E-09 14.4 0.00000989 -14340.6341466661 5.46E-12 124 OT LS 0.13E-08 6.6 -14340.6341466661 125 OT CG 0.13E-08 14.4 0.00000989 -14340.6341466661 1.09E-11 126 OT LS 0.26E-08 6.7 -14340.6341466660 127 OT CG 0.26E-08 14.3 0.00000989 -14340.6341466660 2.55E-11 128 OT LS 0.52E-08 6.7 -14340.6341466660 129 OT CG 0.52E-08 16.1 0.00000989 -14340.6341466660 4.91E-11 130 OT LS 0.10E-07 6.8 -14340.6341466659 131 OT CG 0.10E-07 14.5 0.00000989 -14340.6341466659 1.00E-10 132 OT LS 0.12E-08 6.7 -14340.6341466658 133 OT CG 0.12E-08 14.3 0.00000989 -14340.6341466659 1.46E-11 134 OT LS 0.24E-08 6.7 -14340.6341466659 135 OT CG 0.24E-08 14.3 0.00000989 -14340.6341466658 1.82E-11 136 OT LS 0.48E-08 6.7 -14340.6341466658 137 OT CG 0.48E-08 14.2 0.00000989 -14340.6341466658 5.09E-11 138 OT LS 0.95E-08 6.7 -14340.6341466658 139 OT CG 0.95E-08 14.5 0.00000989 -14340.6341466657 8.91E-11 140 OT LS 0.11E-08 6.7 -14340.6341466656 141 OT CG 0.11E-08 18.4 0.00000989 -14340.6341466657 9.09E-12 142 OT LS 0.22E-08 6.7 -14340.6341466657 143 OT CG 0.22E-08 14.4 0.00000989 -14340.6341466657 2.18E-11 144 OT LS 0.44E-08 6.7 -14340.6341466657 145 OT CG 0.44E-08 14.3 0.00000989 -14340.6341466656 4.18E-11 146 OT LS 0.87E-08 6.8 -14340.6341466656 147 OT CG 0.87E-08 14.5 0.00000989 -14340.6341466656 8.00E-11 148 OT LS 0.95E-09 6.7 -14340.6341466655 149 OT CG 0.95E-09 14.4 0.00000989 -14340.6341466655 1.27E-11 150 OT LS 0.19E-08 6.7 -14340.6341466655 151 OT CG 0.19E-08 14.3 0.00000989 -14340.6341466655 1.64E-11 152 OT LS 0.38E-08 6.7 -14340.6341466655 153 OT CG 0.38E-08 14.3 0.00000989 -14340.6341466655 3.64E-11 154 OT LS 0.76E-08 6.7 -14340.6341466654 155 OT CG 0.76E-08 14.4 0.00000989 -14340.6341466654 7.28E-11 156 OT LS 0.88E-09 6.7 -14340.6341466653 157 OT CG 0.88E-09 16.4 0.00000989 -14340.6341466654 7.28E-12 158 OT LS 0.18E-08 6.7 -14340.6341466654 159 OT CG 0.18E-08 14.4 0.00000989 -14340.6341466654 2.00E-11 160 OT LS 0.35E-08 6.6 -14340.6341466654 161 OT CG 0.35E-08 14.3 0.00000989 -14340.6341466654 3.27E-11 162 OT LS 0.71E-08 6.7 -14340.6341466653 163 OT CG 0.71E-08 14.3 0.00000989 -14340.6341466653 6.55E-11 164 OT LS 0.79E-09 6.8 -14340.6341466652 165 OT CG 0.79E-09 16.3 0.00000989 -14340.6341466653 9.09E-12 166 OT LS 0.16E-08 7.0 -14340.6341466653 167 OT CG 0.16E-08 16.0 0.00000989 -14340.6341466653 1.46E-11 168 OT LS 0.32E-08 6.7 -14340.6341466652 169 OT CG 0.32E-08 15.9 0.00000989 -14340.6341466652 3.09E-11 170 OT LS 0.63E-08 6.6 -14340.6341466652 171 OT CG 0.63E-08 14.4 0.00000989 -14340.6341466652 6.18E-11 172 OT LS 0.73E-09 6.8 -14340.6341466651 173 OT CG 0.73E-09 14.6 0.00000989 -14340.6341466652 5.46E-12 174 OT LS 0.15E-08 6.7 -14340.6341466652 175 OT CG 0.15E-08 14.5 0.00000989 -14340.6341466652 1.46E-11 176 OT LS 0.29E-08 8.7 -14340.6341466651 177 OT CG 0.29E-08 14.3 0.00000989 -14340.6341466651 2.91E-11 178 OT LS 0.58E-08 6.7 -14340.6341466651 179 OT CG 0.58E-08 14.4 0.00000989 -14340.6341466651 5.28E-11 180 OT LS 0.12E-07 6.7 -14340.6341466650 181 OT CG 0.12E-07 16.4 0.00000989 -14340.6341466650 1.15E-10 182 OT LS 0.14E-08 6.7 -14340.6341466648 183 OT CG 0.14E-08 14.3 0.00000989 -14340.6341466649 1.09E-11 184 OT LS 0.27E-08 6.7 -14340.6341466649 185 OT CG 0.27E-08 17.3 0.00000989 -14340.6341466649 2.73E-11 186 OT LS 0.54E-08 6.7 -14340.6341466649 187 OT CG 0.54E-08 16.3 0.00000989 -14340.6341466649 5.09E-11 188 OT LS 0.11E-07 6.8 -14340.6341466648 189 OT CG 0.11E-07 14.4 0.00000989 -14340.6341466648 1.06E-10 190 OT LS 0.13E-08 6.7 -14340.6341466647 191 OT CG 0.13E-08 14.5 0.00000989 -14340.6341466648 9.09E-12 192 OT LS 0.25E-08 6.7 -14340.6341466647 193 OT CG 0.25E-08 17.6 0.00000989 -14340.6341466647 2.55E-11 194 OT LS 0.50E-08 6.7 -14340.6341466647 195 OT CG 0.50E-08 14.3 0.00000989 -14340.6341466647 4.73E-11 196 OT LS 0.10E-07 6.7 -14340.6341466646 197 OT CG 0.10E-07 16.4 0.00000989 -14340.6341466646 9.46E-11 198 OT LS 0.11E-08 6.8 -14340.6341466645 199 OT CG 0.11E-08 14.5 0.00000989 -14340.6341466646 1.27E-11 200 OT LS 0.22E-08 6.7 -14340.6341466646 Leaving inner SCF loop after reaching 200 steps. Electronic density on regular grids: -3583.9995107797 0.0004892203 Core density on regular grids: 3583.9999684907 -0.0000315093 Total charge density on r-space grids: 0.0004577110 Total charge density g-space grids: 0.0004577110 Overlap energy of the core charge distribution: 0.00003225623332 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7154.93848754652299 Hartree energy: 2736.45780319356936 Exchange-correlation energy: -2446.46880246905766 Dispersion energy: -3.54007022154548 DFT+U energy: 20.44285251450026 Total energy: -14340.63414666455901 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0000126308 Ideal and single determinant S**2 : 0.000000 -0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381560 5.381560 0.236881 -0.000000 2 Cu 1 5.383239 5.383239 0.233521 -0.000000 3 Cu 1 5.381046 5.381046 0.237909 -0.000000 4 Cu 1 5.382275 5.382275 0.235451 -0.000000 5 O 2 3.234827 3.234827 -0.469654 0.000000 6 O 2 3.236969 3.236969 -0.473938 0.000000 7 Cu 1 5.380988 5.380988 0.238024 -0.000000 8 Cu 1 5.383504 5.383504 0.232993 -0.000000 9 Cu 1 5.381727 5.381727 0.236547 -0.000000 10 Cu 1 5.380235 5.380235 0.239529 0.000000 11 O 2 3.235859 3.235859 -0.471719 0.000000 12 O 2 3.236831 3.236831 -0.473661 0.000000 13 Cu 1 5.380661 5.380661 0.238678 -0.000000 14 Cu 1 5.384689 5.384689 0.230623 -0.000000 15 Cu 1 5.381049 5.381049 0.237902 -0.000000 16 Cu 1 5.380725 5.380725 0.238550 -0.000000 17 O 2 3.235880 3.235880 -0.471761 0.000000 18 O 2 3.235490 3.235490 -0.470979 0.000000 19 Cu 1 5.382126 5.382126 0.235748 -0.000000 20 Cu 1 5.383662 5.383662 0.232676 -0.000000 21 Cu 1 5.379247 5.379247 0.241507 -0.000000 22 Cu 1 5.381564 5.381564 0.236872 -0.000000 23 O 2 3.235664 3.235664 -0.471329 0.000000 24 O 2 3.235834 3.235834 -0.471667 0.000000 25 Cu 1 5.383116 5.383116 0.233769 -0.000000 26 Cu 1 5.381481 5.381481 0.237038 -0.000000 27 Cu 1 5.380196 5.380196 0.239608 -0.000000 28 Cu 1 5.384218 5.384218 0.231564 -0.000000 29 O 2 3.236504 3.236504 -0.473007 0.000000 30 O 2 3.236893 3.236893 -0.473786 0.000000 31 Cu 1 5.384089 5.384089 0.231821 -0.000000 32 Cu 1 5.381496 5.381496 0.237007 -0.000000 33 Cu 1 5.380265 5.380265 0.239469 -0.000000 34 Cu 1 5.382430 5.382430 0.235140 -0.000000 35 O 2 3.236936 3.236936 -0.473872 0.000000 36 O 2 3.236646 3.236646 -0.473292 0.000000 37 Cu 1 5.383375 5.383375 0.233251 -0.000000 38 Cu 1 5.384223 5.384223 0.231554 -0.000000 39 Cu 1 5.378828 5.378828 0.242345 -0.000000 40 Cu 1 5.381443 5.381443 0.237114 -0.000000 41 O 2 3.235834 3.235834 -0.471669 0.000000 42 O 2 3.235823 3.235823 -0.471646 0.000000 43 Cu 1 5.382491 5.382491 0.235018 -0.000000 44 Cu 1 5.383516 5.383516 0.232969 -0.000000 45 Cu 1 5.378684 5.378684 0.242631 -0.000000 46 Cu 1 5.383667 5.383667 0.232667 -0.000000 47 O 2 3.235865 3.235865 -0.471730 0.000000 48 O 2 3.236633 3.236633 -0.473266 0.000000 49 Cu 1 5.381320 5.381320 0.237361 -0.000000 50 Cu 1 5.383457 5.383457 0.233086 -0.000000 51 Cu 1 5.380623 5.380623 0.238755 -0.000000 52 Cu 1 5.383164 5.383164 0.233671 -0.000000 53 O 2 3.236270 3.236270 -0.472539 0.000000 54 O 2 3.236715 3.236715 -0.473430 0.000000 55 Cu 1 5.382649 5.382649 0.234702 -0.000000 56 Cu 1 5.383478 5.383478 0.233044 -0.000000 57 Cu 1 5.381056 5.381056 0.237889 -0.000000 58 Cu 1 5.382204 5.382204 0.235592 -0.000000 59 O 2 3.236757 3.236757 -0.473514 0.000000 60 O 2 3.236940 3.236940 -0.473880 0.000000 61 Cu 1 5.382713 5.382713 0.234573 -0.000000 62 Cu 1 5.384594 5.384594 0.230811 -0.000000 63 Cu 1 5.379548 5.379548 0.240905 -0.000000 64 Cu 1 5.381791 5.381791 0.236418 -0.000000 65 O 2 3.236433 3.236433 -0.472867 0.000000 66 O 2 3.236560 3.236560 -0.473120 0.000000 67 Cu 1 5.381444 5.381444 0.237113 -0.000000 68 Cu 1 5.384545 5.384545 0.230911 -0.000000 69 Cu 1 5.379065 5.379066 0.241869 -0.000000 70 Cu 1 5.383595 5.383595 0.232810 -0.000000 71 O 2 3.236386 3.236386 -0.472773 0.000000 72 O 2 3.236480 3.236480 -0.472961 0.000000 73 Cu 1 5.380412 5.380412 0.239175 0.000000 74 Cu 1 5.385393 5.385393 0.229213 -0.000000 75 Cu 1 5.381271 5.381271 0.237458 -0.000000 76 Cu 1 5.381941 5.381941 0.236118 -0.000000 77 O 2 3.236318 3.236318 -0.472637 0.000000 78 O 2 3.236376 3.236376 -0.472751 0.000000 79 Cu 1 5.381727 5.381727 0.236546 -0.000000 80 Cu 1 5.384501 5.384502 0.230997 -0.000000 81 Cu 1 5.382713 5.382713 0.234575 -0.000000 82 Cu 1 5.380451 5.380451 0.239098 -0.000000 83 O 2 3.236300 3.236300 -0.472599 0.000000 84 O 2 3.236823 3.236823 -0.473647 0.000000 85 Cu 1 5.379578 5.379578 0.240843 -0.000000 86 Cu 1 5.385395 5.385395 0.229211 0.000000 87 Cu 1 5.381505 5.381505 0.236990 -0.000000 88 Cu 1 5.380325 5.380325 0.239350 -0.000000 89 O 2 3.235553 3.235553 -0.471105 0.000000 90 O 2 3.235569 3.235569 -0.471138 0.000000 91 Cu 1 5.380247 5.380247 0.239506 -0.000000 92 Cu 1 5.385903 5.385903 0.228193 0.000000 93 Cu 1 5.379838 5.379838 0.240325 -0.000000 94 Cu 1 5.380413 5.380413 0.239174 0.000000 95 O 2 3.235971 3.235971 -0.471942 0.000000 96 O 2 3.235360 3.235360 -0.470719 0.000000 97 Cu 1 5.380673 5.380673 0.238653 -0.000000 98 Cu 1 5.384241 5.384241 0.231518 -0.000000 99 Cu 1 5.380269 5.380270 0.239461 -0.000000 100 Cu 1 5.382370 5.382370 0.235260 -0.000000 101 O 2 3.235739 3.235739 -0.471479 0.000000 102 O 2 3.236381 3.236380 -0.472761 0.000000 103 Cu 1 5.383201 5.383201 0.233597 -0.000000 104 Cu 1 5.383035 5.383035 0.233930 -0.000000 105 Cu 1 5.382220 5.382220 0.235560 -0.000000 106 Cu 1 5.379548 5.379548 0.240904 -0.000000 107 O 2 3.236582 3.236582 -0.473163 0.000000 108 O 2 3.236336 3.236336 -0.472673 0.000000 109 Cu 1 5.382766 5.382766 0.234468 -0.000000 110 Cu 1 5.383786 5.383787 0.232427 -0.000000 111 Cu 1 5.380510 5.380510 0.238981 -0.000000 112 Cu 1 5.380463 5.380463 0.239075 -0.000000 113 O 2 3.236509 3.236509 -0.473019 0.000000 114 O 2 3.235954 3.235954 -0.471909 0.000000 115 Cu 1 5.381273 5.381273 0.237454 -0.000000 116 Cu 1 5.384743 5.384743 0.230515 -0.000000 117 Cu 1 5.378837 5.378837 0.242326 -0.000000 118 Cu 1 5.382130 5.382130 0.235741 -0.000000 119 O 2 3.235922 3.235922 -0.471843 0.000000 120 O 2 3.236293 3.236293 -0.472587 0.000000 121 Cu 1 5.381275 5.381275 0.237449 0.000000 122 Cu 1 5.381381 5.381381 0.237237 -0.000000 123 Cu 1 5.379136 5.379136 0.241728 -0.000000 124 Cu 1 5.385199 5.385199 0.229603 0.000000 125 O 2 3.236584 3.236584 -0.473168 0.000000 126 O 2 3.236087 3.236086 -0.472173 0.000000 127 Cu 1 5.383420 5.383420 0.233161 -0.000000 128 Cu 1 5.381530 5.381531 0.236939 -0.000000 129 Cu 1 5.381679 5.381679 0.236641 -0.000000 130 Cu 1 5.383756 5.383756 0.232488 -0.000000 131 O 2 3.237099 3.237099 -0.474198 0.000000 132 O 2 3.236680 3.236680 -0.473360 0.000000 133 Cu 1 5.384531 5.384531 0.230939 -0.000000 134 Cu 1 5.382244 5.382244 0.235513 -0.000000 135 Cu 1 5.380221 5.380221 0.239558 -0.000000 136 Cu 1 5.381832 5.381832 0.236337 -0.000000 137 O 2 3.236461 3.236461 -0.472922 0.000000 138 O 2 3.236702 3.236702 -0.473403 0.000000 139 Cu 1 5.382678 5.382678 0.234645 -0.000000 140 Cu 1 5.382991 5.382991 0.234018 -0.000000 141 Cu 1 5.378206 5.378206 0.243588 -0.000000 142 Cu 1 5.384609 5.384609 0.230782 -0.000000 143 O 2 3.236019 3.236019 -0.472037 -0.000000 144 O 2 3.236105 3.236105 -0.472209 0.000000 145 Cu 1 5.380903 5.380903 0.238195 0.000000 146 Cu 1 5.382542 5.382542 0.234916 -0.000000 147 Cu 1 5.378909 5.378909 0.242183 -0.000000 148 Cu 1 5.384224 5.384224 0.231553 0.000000 149 O 2 3.236980 3.236980 -0.473961 0.000000 150 O 2 3.235670 3.235670 -0.471341 0.000000 151 Cu 1 5.383747 5.383747 0.232505 -0.000000 152 Cu 1 5.379481 5.379481 0.241038 -0.000000 153 Cu 1 5.380638 5.380638 0.238723 -0.000000 154 Cu 1 5.383521 5.383521 0.232958 -0.000000 155 O 2 3.236658 3.236658 -0.473317 0.000000 156 O 2 3.235941 3.235941 -0.471883 0.000000 157 Cu 1 5.383851 5.383851 0.232299 -0.000000 158 Cu 1 5.382674 5.382674 0.234652 -0.000000 159 Cu 1 5.378345 5.378346 0.243309 -0.000000 160 Cu 1 5.382600 5.382600 0.234799 -0.000000 161 O 2 3.236638 3.236638 -0.473276 0.000000 162 O 2 3.236100 3.236100 -0.472200 0.000000 163 Cu 1 5.382905 5.382905 0.234191 -0.000000 164 Cu 1 5.383408 5.383408 0.233184 -0.000000 165 Cu 1 5.377751 5.377751 0.244498 -0.000000 166 Cu 1 5.384532 5.384532 0.230936 -0.000000 167 O 2 3.236843 3.236843 -0.473686 0.000000 168 O 2 3.236606 3.236606 -0.473212 0.000000 169 Cu 1 5.381194 5.381194 0.237612 -0.000000 170 Cu 1 5.383795 5.383795 0.232410 -0.000000 171 Cu 1 5.379138 5.379138 0.241724 -0.000000 172 Cu 1 5.381820 5.381820 0.236361 -0.000000 173 O 2 3.236414 3.236414 -0.472828 0.000000 174 O 2 3.236352 3.236352 -0.472705 0.000000 175 Cu 1 5.382857 5.382857 0.234285 -0.000000 176 Cu 1 5.383700 5.383700 0.232601 -0.000000 177 Cu 1 5.382441 5.382441 0.235119 -0.000000 178 Cu 1 5.380572 5.380572 0.238857 -0.000000 179 O 2 3.236503 3.236503 -0.473006 0.000000 180 O 2 3.235659 3.235659 -0.471319 0.000000 181 Cu 1 5.382872 5.382872 0.234257 -0.000000 182 Cu 1 5.384785 5.384785 0.230431 -0.000000 183 Cu 1 5.381053 5.381053 0.237895 -0.000000 184 Cu 1 5.379872 5.379872 0.240257 -0.000000 185 O 2 3.236871 3.236871 -0.473743 0.000000 186 O 2 3.235685 3.235685 -0.471371 0.000000 187 Cu 1 5.381443 5.381443 0.237114 -0.000000 188 Cu 1 5.385694 5.385694 0.228612 0.000000 189 Cu 1 5.377466 5.377466 0.245068 0.000000 190 Cu 1 5.381537 5.381537 0.236925 -0.000000 191 O 2 3.236081 3.236081 -0.472162 0.000000 192 O 2 3.235593 3.235593 -0.471185 0.000000 193 Cu 1 5.380897 5.380897 0.238207 -0.000000 194 Cu 1 5.384982 5.384982 0.230036 -0.000000 195 Cu 1 5.381596 5.381596 0.236807 -0.000000 196 Cu 1 5.381577 5.381577 0.236846 -0.000000 197 O 2 3.235690 3.235689 -0.471379 0.000000 198 O 2 3.236143 3.236143 -0.472287 0.000000 199 Cu 1 5.381494 5.381494 0.237012 -0.000000 200 Cu 1 5.383714 5.383714 0.232572 -0.000000 201 Cu 1 5.383091 5.383091 0.233818 -0.000000 202 Cu 1 5.378927 5.378927 0.242145 -0.000000 203 O 2 3.235479 3.235479 -0.470958 0.000000 204 O 2 3.236388 3.236388 -0.472777 0.000000 205 Cu 1 5.381846 5.381846 0.236309 -0.000000 206 Cu 1 5.384779 5.384779 0.230442 0.000000 207 Cu 1 5.381533 5.381533 0.236934 -0.000000 208 Cu 1 5.380418 5.380418 0.239163 -0.000000 209 O 2 3.236444 3.236444 -0.472887 0.000000 210 O 2 3.236365 3.236365 -0.472730 0.000000 211 Cu 1 5.380144 5.380144 0.239712 -0.000000 212 Cu 1 5.385744 5.385744 0.228513 0.000000 213 Cu 1 5.379184 5.379184 0.241632 -0.000000 214 Cu 1 5.381805 5.381805 0.236390 -0.000000 215 O 2 3.235779 3.235779 -0.471559 0.000000 216 O 2 3.235845 3.235845 -0.471690 0.000000 217 Cu 1 5.380253 5.380253 0.239495 0.000000 218 Cu 1 5.382768 5.382768 0.234464 -0.000000 219 Cu 1 5.381474 5.381474 0.237052 -0.000000 220 Cu 1 5.384427 5.384427 0.231146 -0.000000 221 O 2 3.235864 3.235864 -0.471728 0.000000 222 O 2 3.236187 3.236187 -0.472374 0.000000 223 Cu 1 5.382990 5.382990 0.234021 -0.000000 224 Cu 1 5.380980 5.380980 0.238039 -0.000000 225 Cu 1 5.381182 5.381182 0.237635 -0.000000 226 Cu 1 5.382602 5.382602 0.234796 -0.000000 227 O 2 3.236834 3.236834 -0.473668 0.000000 228 O 2 3.236907 3.236907 -0.473814 0.000000 229 Cu 1 5.382604 5.382604 0.234792 -0.000000 230 Cu 1 5.383710 5.383710 0.232579 -0.000000 231 Cu 1 5.379148 5.379148 0.241703 -0.000000 232 Cu 1 5.382967 5.382967 0.234065 -0.000000 233 O 2 3.235790 3.235790 -0.471579 0.000000 234 O 2 3.235363 3.235363 -0.470726 0.000000 235 Cu 1 5.380336 5.380336 0.239327 0.000000 236 Cu 1 5.383794 5.383794 0.232412 -0.000000 237 Cu 1 5.379370 5.379370 0.241260 -0.000000 238 Cu 1 5.384236 5.384236 0.231529 -0.000000 239 O 2 3.236071 3.236071 -0.472142 0.000000 240 O 2 3.236117 3.236117 -0.472234 0.000000 241 Cu 1 5.380621 5.380621 0.238757 -0.000000 242 Cu 1 5.382536 5.382536 0.234928 -0.000000 243 Cu 1 5.380721 5.380721 0.238558 -0.000000 244 Cu 1 5.382786 5.382787 0.234427 -0.000000 245 O 2 3.235581 3.235581 -0.471163 0.000000 246 O 2 3.236165 3.236165 -0.472330 0.000000 247 Cu 1 5.382244 5.382244 0.235511 -0.000000 248 Cu 1 5.381081 5.381081 0.237839 -0.000000 249 Cu 1 5.381389 5.381389 0.237223 -0.000000 250 Cu 1 5.382008 5.382008 0.235984 -0.000000 251 O 2 3.236774 3.236774 -0.473547 0.000000 252 O 2 3.235523 3.235522 -0.471045 0.000000 253 Cu 1 5.383019 5.383019 0.233962 -0.000000 254 Cu 1 5.383380 5.383380 0.233240 -0.000000 255 Cu 1 5.378859 5.378859 0.242282 0.000000 256 Cu 1 5.382629 5.382629 0.234742 -0.000000 257 O 2 3.235835 3.235835 -0.471670 0.000000 258 O 2 3.235447 3.235447 -0.470894 0.000000 259 Cu 1 5.382028 5.382028 0.235944 -0.000000 260 Cu 1 5.383761 5.383761 0.232478 -0.000000 261 Cu 1 5.378940 5.378940 0.242119 -0.000000 262 Cu 1 5.383394 5.383394 0.233212 -0.000000 263 O 2 3.236352 3.236352 -0.472704 0.000000 264 O 2 3.235749 3.235749 -0.471497 0.000000 265 Cu 1 5.381722 5.381722 0.236555 -0.000000 266 Cu 1 5.385635 5.385635 0.228730 -0.000000 267 Cu 1 5.382216 5.382216 0.235568 -0.000000 268 Cu 1 5.378043 5.378043 0.243913 0.000000 269 O 2 3.235487 3.235487 -0.470974 0.000000 270 O 2 3.235058 3.235058 -0.470117 0.000000 271 Cu 1 5.382264 5.382264 0.235471 -0.000000 272 Cu 1 5.384750 5.384750 0.230500 -0.000000 273 Cu 1 5.383796 5.383796 0.232409 -0.000000 274 Cu 1 5.379463 5.379463 0.241073 -0.000000 275 O 2 3.235812 3.235812 -0.471624 0.000000 276 O 2 3.236052 3.236052 -0.472105 0.000000 277 Cu 1 5.381272 5.381272 0.237457 -0.000000 278 Cu 1 5.385284 5.385284 0.229432 -0.000000 279 Cu 1 5.381993 5.381993 0.236013 -0.000000 280 Cu 1 5.379514 5.379514 0.240971 0.000000 281 O 2 3.235872 3.235872 -0.471745 0.000000 282 O 2 3.235416 3.235416 -0.470833 0.000000 283 Cu 1 5.380054 5.380054 0.239893 -0.000000 284 Cu 1 5.386584 5.386584 0.226833 -0.000000 285 Cu 1 5.381744 5.381745 0.236511 -0.000000 286 Cu 1 5.381174 5.381174 0.237652 -0.000000 287 O 2 3.235190 3.235190 -0.470380 0.000000 288 O 2 3.235194 3.235194 -0.470388 0.000000 289 Cu 1 5.381435 5.381435 0.237130 -0.000000 290 Cu 1 5.383814 5.383814 0.232373 -0.000000 291 Cu 1 5.382605 5.382605 0.234791 -0.000000 292 Cu 1 5.381381 5.381381 0.237239 -0.000000 293 O 2 3.234855 3.234855 -0.469711 0.000000 294 O 2 3.236208 3.236208 -0.472415 0.000000 295 Cu 1 5.381972 5.381972 0.236057 -0.000000 296 Cu 1 5.384206 5.384206 0.231588 -0.000000 297 Cu 1 5.382528 5.382528 0.234944 -0.000000 298 Cu 1 5.380423 5.380423 0.239155 -0.000000 299 O 2 3.235490 3.235490 -0.470980 0.000000 300 O 2 3.236147 3.236147 -0.472293 0.000000 301 Cu 1 5.380921 5.380921 0.238158 -0.000000 302 Cu 1 5.385338 5.385338 0.229323 -0.000000 303 Cu 1 5.380552 5.380552 0.238895 -0.000000 304 Cu 1 5.381457 5.381457 0.237087 -0.000000 305 O 2 3.235048 3.235048 -0.470096 0.000000 306 O 2 3.235864 3.235864 -0.471727 0.000000 307 Cu 1 5.380748 5.380748 0.238505 -0.000000 308 Cu 1 5.384494 5.384494 0.231013 -0.000000 309 Cu 1 5.381437 5.381437 0.237126 -0.000000 310 Cu 1 5.382462 5.382462 0.235076 -0.000000 311 O 2 3.234691 3.234691 -0.469383 0.000000 312 O 2 3.236024 3.236024 -0.472048 0.000000 313 Cu 1 5.383356 5.383356 0.233288 -0.000000 314 Cu 1 5.381650 5.381650 0.236701 -0.000000 315 Cu 1 5.380457 5.380457 0.239087 -0.000000 316 Cu 1 5.382433 5.382433 0.235134 -0.000000 317 O 2 3.236644 3.236644 -0.473288 0.000000 318 O 2 3.236720 3.236720 -0.473441 0.000000 319 Cu 1 5.383419 5.383420 0.233161 -0.000000 320 Cu 1 5.382375 5.382375 0.235251 -0.000000 321 Cu 1 5.379491 5.379491 0.241018 0.000000 322 Cu 1 5.381386 5.381386 0.237229 -0.000000 323 O 2 3.236253 3.236252 -0.472505 0.000000 324 O 2 3.236180 3.236180 -0.472360 0.000000 325 Cu 1 5.382150 5.382150 0.235700 -0.000000 326 Cu 1 5.383508 5.383508 0.232983 -0.000000 327 Cu 1 5.378094 5.378094 0.243812 0.000000 328 Cu 1 5.383408 5.383409 0.233183 -0.000000 329 O 2 3.235851 3.235851 -0.471701 0.000000 330 O 2 3.235766 3.235765 -0.471531 0.000000 331 Cu 1 5.382734 5.382734 0.234531 -0.000000 332 Cu 1 5.382280 5.382280 0.235439 -0.000000 333 Cu 1 5.378962 5.378962 0.242077 -0.000000 334 Cu 1 5.382829 5.382829 0.234343 -0.000000 335 O 2 3.235533 3.235533 -0.471066 0.000000 336 O 2 3.236456 3.236456 -0.472913 0.000000 337 Cu 1 5.381699 5.381699 0.236603 -0.000000 338 Cu 1 5.384134 5.384134 0.231732 -0.000000 339 Cu 1 5.381928 5.381928 0.236145 -0.000000 340 Cu 1 5.381128 5.381129 0.237743 -0.000000 341 O 2 3.236112 3.236112 -0.472224 0.000000 342 O 2 3.236082 3.236082 -0.472164 0.000000 343 Cu 1 5.382173 5.382173 0.235654 -0.000000 344 Cu 1 5.383177 5.383177 0.233647 -0.000000 345 Cu 1 5.382379 5.382380 0.235241 -0.000000 346 Cu 1 5.378551 5.378551 0.242899 0.000000 347 O 2 3.236480 3.236480 -0.472961 0.000000 348 O 2 3.236491 3.236491 -0.472982 0.000000 349 Cu 1 5.381427 5.381427 0.237146 -0.000000 350 Cu 1 5.385515 5.385515 0.228970 0.000000 351 Cu 1 5.378770 5.378770 0.242460 -0.000000 352 Cu 1 5.381071 5.381071 0.237859 -0.000000 353 O 2 3.236660 3.236660 -0.473320 0.000000 354 O 2 3.235222 3.235222 -0.470444 0.000000 355 Cu 1 5.381883 5.381883 0.236235 -0.000000 356 Cu 1 5.384178 5.384178 0.231644 -0.000000 357 Cu 1 5.380739 5.380739 0.238522 -0.000000 358 Cu 1 5.381103 5.381103 0.237794 -0.000000 359 O 2 3.235456 3.235456 -0.470911 0.000000 360 O 2 3.235802 3.235802 -0.471605 0.000000 361 Cu 1 5.380969 5.380969 0.238062 -0.000000 362 Cu 1 5.385288 5.385288 0.229425 -0.000000 363 Cu 1 5.383342 5.383342 0.233317 -0.000000 364 Cu 1 5.377910 5.377909 0.244181 0.000000 365 O 2 3.236352 3.236352 -0.472705 0.000000 366 O 2 3.236174 3.236174 -0.472348 0.000000 367 Cu 1 5.381034 5.381034 0.237933 -0.000000 368 Cu 1 5.384621 5.384621 0.230759 0.000000 369 Cu 1 5.383507 5.383507 0.232986 -0.000000 370 Cu 1 5.377577 5.377577 0.244846 0.000000 371 O 2 3.235920 3.235920 -0.471839 0.000000 372 O 2 3.234343 3.234343 -0.468687 0.000000 373 Cu 1 5.378003 5.378003 0.243994 0.000000 374 Cu 1 5.386290 5.386289 0.227421 0.000000 375 Cu 1 5.382586 5.382586 0.234828 -0.000000 376 Cu 1 5.379944 5.379944 0.240113 -0.000000 377 O 2 3.235922 3.235922 -0.471844 0.000000 378 O 2 3.234849 3.234849 -0.469699 0.000000 379 Cu 1 5.378420 5.378420 0.243160 -0.000000 380 Cu 1 5.386200 5.386200 0.227599 0.000000 381 Cu 1 5.382573 5.382573 0.234855 -0.000000 382 Cu 1 5.378668 5.378668 0.242664 0.000000 383 O 2 3.235335 3.235335 -0.470670 0.000000 384 O 2 3.234691 3.234690 -0.469381 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.378 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.690 5.690 -0.000 -0.379 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.622 2.622 0.000 0.755 6 O 2 6.000 2.623 2.623 -0.000 0.754 7 Cu 1 11.000 5.689 5.689 -0.000 -0.377 8 Cu 1 11.000 5.689 5.689 0.000 -0.377 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.689 5.689 -0.000 -0.378 11 O 2 6.000 2.623 2.623 0.000 0.755 12 O 2 6.000 2.623 2.623 0.000 0.754 13 Cu 1 11.000 5.688 5.688 -0.000 -0.377 14 Cu 1 11.000 5.689 5.689 -0.000 -0.379 15 Cu 1 11.000 5.688 5.688 -0.000 -0.377 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.622 2.622 0.000 0.755 18 O 2 6.000 2.622 2.622 -0.000 0.755 19 Cu 1 11.000 5.688 5.688 -0.000 -0.377 20 Cu 1 11.000 5.689 5.689 -0.000 -0.378 21 Cu 1 11.000 5.689 5.689 0.000 -0.377 22 Cu 1 11.000 5.689 5.689 -0.000 -0.378 23 O 2 6.000 2.623 2.623 0.000 0.755 24 O 2 6.000 2.622 2.622 0.000 0.755 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.378 28 Cu 1 11.000 5.689 5.689 0.000 -0.377 29 O 2 6.000 2.623 2.623 -0.000 0.755 30 O 2 6.000 2.623 2.623 0.000 0.754 31 Cu 1 11.000 5.689 5.689 0.000 -0.377 32 Cu 1 11.000 5.689 5.689 -0.000 -0.378 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.689 5.689 -0.000 -0.378 35 O 2 6.000 2.623 2.623 0.000 0.754 36 O 2 6.000 2.623 2.623 0.000 0.754 37 Cu 1 11.000 5.688 5.688 0.000 -0.376 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.688 5.688 0.000 -0.377 40 Cu 1 11.000 5.689 5.689 -0.000 -0.377 41 O 2 6.000 2.622 2.622 0.000 0.755 42 O 2 6.000 2.623 2.623 0.000 0.755 43 Cu 1 11.000 5.689 5.689 -0.000 -0.377 44 Cu 1 11.000 5.689 5.689 -0.000 -0.379 45 Cu 1 11.000 5.689 5.689 -0.000 -0.377 46 Cu 1 11.000 5.689 5.689 -0.000 -0.379 47 O 2 6.000 2.622 2.622 0.000 0.755 48 O 2 6.000 2.623 2.623 0.000 0.755 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.689 5.689 -0.000 -0.378 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.378 53 O 2 6.000 2.623 2.623 -0.000 0.755 54 O 2 6.000 2.623 2.623 -0.000 0.754 55 Cu 1 11.000 5.689 5.689 -0.000 -0.379 56 Cu 1 11.000 5.689 5.689 -0.000 -0.377 57 Cu 1 11.000 5.689 5.689 -0.000 -0.377 58 Cu 1 11.000 5.689 5.689 -0.000 -0.378 59 O 2 6.000 2.623 2.623 -0.000 0.755 60 O 2 6.000 2.623 2.623 -0.000 0.754 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.688 5.688 0.000 -0.377 63 Cu 1 11.000 5.689 5.689 -0.000 -0.377 64 Cu 1 11.000 5.689 5.689 -0.000 -0.378 65 O 2 6.000 2.623 2.623 -0.000 0.755 66 O 2 6.000 2.623 2.623 -0.000 0.755 67 Cu 1 11.000 5.689 5.689 -0.000 -0.377 68 Cu 1 11.000 5.689 5.689 -0.000 -0.378 69 Cu 1 11.000 5.689 5.689 -0.000 -0.378 70 Cu 1 11.000 5.689 5.689 -0.000 -0.379 71 O 2 6.000 2.623 2.623 0.000 0.754 72 O 2 6.000 2.623 2.623 0.000 0.754 73 Cu 1 11.000 5.689 5.689 0.000 -0.377 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.623 2.623 0.000 0.754 78 O 2 6.000 2.623 2.623 0.000 0.754 79 Cu 1 11.000 5.689 5.689 -0.000 -0.378 80 Cu 1 11.000 5.689 5.689 0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.377 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.623 2.623 0.000 0.754 84 O 2 6.000 2.623 2.623 -0.000 0.755 85 Cu 1 11.000 5.688 5.688 0.000 -0.377 86 Cu 1 11.000 5.688 5.688 0.000 -0.376 87 Cu 1 11.000 5.689 5.689 -0.000 -0.377 88 Cu 1 11.000 5.689 5.689 -0.000 -0.377 89 O 2 6.000 2.622 2.622 0.000 0.755 90 O 2 6.000 2.622 2.622 0.000 0.755 91 Cu 1 11.000 5.689 5.689 -0.000 -0.377 92 Cu 1 11.000 5.688 5.688 0.000 -0.376 93 Cu 1 11.000 5.689 5.689 -0.000 -0.377 94 Cu 1 11.000 5.689 5.689 0.000 -0.377 95 O 2 6.000 2.623 2.623 0.000 0.755 96 O 2 6.000 2.623 2.623 0.000 0.755 97 Cu 1 11.000 5.689 5.689 -0.000 -0.378 98 Cu 1 11.000 5.689 5.689 0.000 -0.377 99 Cu 1 11.000 5.689 5.689 -0.000 -0.377 100 Cu 1 11.000 5.689 5.689 0.000 -0.378 101 O 2 6.000 2.623 2.623 0.000 0.755 102 O 2 6.000 2.623 2.623 0.000 0.754 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 -0.000 -0.377 106 Cu 1 11.000 5.689 5.689 -0.000 -0.378 107 O 2 6.000 2.623 2.623 -0.000 0.755 108 O 2 6.000 2.623 2.623 0.000 0.754 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.690 5.690 -0.000 -0.379 111 Cu 1 11.000 5.689 5.689 -0.000 -0.377 112 Cu 1 11.000 5.689 5.689 -0.000 -0.378 113 O 2 6.000 2.623 2.623 -0.000 0.755 114 O 2 6.000 2.622 2.622 0.000 0.755 115 Cu 1 11.000 5.689 5.689 -0.000 -0.377 116 Cu 1 11.000 5.689 5.689 0.000 -0.378 117 Cu 1 11.000 5.689 5.689 0.000 -0.377 118 Cu 1 11.000 5.689 5.689 -0.000 -0.378 119 O 2 6.000 2.622 2.622 0.000 0.755 120 O 2 6.000 2.623 2.623 0.000 0.755 121 Cu 1 11.000 5.689 5.689 -0.000 -0.378 122 Cu 1 11.000 5.689 5.689 -0.000 -0.378 123 Cu 1 11.000 5.689 5.689 -0.000 -0.377 124 Cu 1 11.000 5.688 5.688 0.000 -0.376 125 O 2 6.000 2.623 2.623 0.000 0.754 126 O 2 6.000 2.623 2.623 0.000 0.754 127 Cu 1 11.000 5.689 5.689 -0.000 -0.378 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.379 131 O 2 6.000 2.623 2.623 0.000 0.753 132 O 2 6.000 2.623 2.623 0.000 0.754 133 Cu 1 11.000 5.689 5.689 0.000 -0.377 134 Cu 1 11.000 5.689 5.689 -0.000 -0.379 135 Cu 1 11.000 5.689 5.689 -0.000 -0.378 136 Cu 1 11.000 5.689 5.689 -0.000 -0.378 137 O 2 6.000 2.623 2.623 0.000 0.755 138 O 2 6.000 2.623 2.623 0.000 0.755 139 Cu 1 11.000 5.689 5.689 -0.000 -0.378 140 Cu 1 11.000 5.689 5.689 -0.000 -0.379 141 Cu 1 11.000 5.689 5.689 0.000 -0.377 142 Cu 1 11.000 5.689 5.689 0.000 -0.378 143 O 2 6.000 2.622 2.622 -0.000 0.755 144 O 2 6.000 2.623 2.623 0.000 0.754 145 Cu 1 11.000 5.689 5.689 -0.000 -0.378 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.689 5.689 0.000 -0.377 148 Cu 1 11.000 5.688 5.688 0.000 -0.376 149 O 2 6.000 2.623 2.623 0.000 0.754 150 O 2 6.000 2.622 2.622 0.000 0.755 151 Cu 1 11.000 5.689 5.689 -0.000 -0.378 152 Cu 1 11.000 5.689 5.689 0.000 -0.377 153 Cu 1 11.000 5.688 5.688 -0.000 -0.376 154 Cu 1 11.000 5.688 5.688 -0.000 -0.377 155 O 2 6.000 2.623 2.623 -0.000 0.754 156 O 2 6.000 2.622 2.622 0.000 0.755 157 Cu 1 11.000 5.688 5.688 0.000 -0.377 158 Cu 1 11.000 5.689 5.689 -0.000 -0.378 159 Cu 1 11.000 5.688 5.688 0.000 -0.377 160 Cu 1 11.000 5.689 5.689 -0.000 -0.377 161 O 2 6.000 2.623 2.623 0.000 0.755 162 O 2 6.000 2.622 2.622 0.000 0.755 163 Cu 1 11.000 5.689 5.689 -0.000 -0.378 164 Cu 1 11.000 5.689 5.689 -0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.377 166 Cu 1 11.000 5.689 5.689 0.000 -0.377 167 O 2 6.000 2.623 2.623 -0.000 0.754 168 O 2 6.000 2.623 2.623 0.000 0.754 169 Cu 1 11.000 5.689 5.689 -0.000 -0.379 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.688 5.688 0.000 -0.377 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.623 2.623 0.000 0.755 174 O 2 6.000 2.623 2.623 0.000 0.755 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.689 5.689 -0.000 -0.378 177 Cu 1 11.000 5.689 5.689 -0.000 -0.377 178 Cu 1 11.000 5.689 5.689 -0.000 -0.377 179 O 2 6.000 2.623 2.623 -0.000 0.755 180 O 2 6.000 2.622 2.622 -0.000 0.755 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.379 183 Cu 1 11.000 5.689 5.689 -0.000 -0.377 184 Cu 1 11.000 5.688 5.688 -0.000 -0.377 185 O 2 6.000 2.623 2.623 0.000 0.755 186 O 2 6.000 2.622 2.622 -0.000 0.756 187 Cu 1 11.000 5.689 5.689 -0.000 -0.378 188 Cu 1 11.000 5.688 5.688 0.000 -0.376 189 Cu 1 11.000 5.688 5.688 0.000 -0.376 190 Cu 1 11.000 5.688 5.688 -0.000 -0.377 191 O 2 6.000 2.623 2.623 -0.000 0.755 192 O 2 6.000 2.623 2.623 0.000 0.755 193 Cu 1 11.000 5.689 5.689 -0.000 -0.378 194 Cu 1 11.000 5.689 5.689 0.000 -0.378 195 Cu 1 11.000 5.688 5.688 -0.000 -0.377 196 Cu 1 11.000 5.689 5.689 -0.000 -0.378 197 O 2 6.000 2.623 2.623 0.000 0.755 198 O 2 6.000 2.623 2.623 0.000 0.755 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.689 5.689 -0.000 -0.377 201 Cu 1 11.000 5.688 5.688 -0.000 -0.377 202 Cu 1 11.000 5.689 5.689 -0.000 -0.377 203 O 2 6.000 2.622 2.622 0.000 0.755 204 O 2 6.000 2.623 2.623 0.000 0.755 205 Cu 1 11.000 5.689 5.689 -0.000 -0.378 206 Cu 1 11.000 5.688 5.688 0.000 -0.376 207 Cu 1 11.000 5.688 5.688 -0.000 -0.377 208 Cu 1 11.000 5.689 5.689 -0.000 -0.377 209 O 2 6.000 2.623 2.623 0.000 0.754 210 O 2 6.000 2.623 2.623 0.000 0.755 211 Cu 1 11.000 5.689 5.689 0.000 -0.377 212 Cu 1 11.000 5.688 5.688 0.000 -0.375 213 Cu 1 11.000 5.688 5.688 0.000 -0.377 214 Cu 1 11.000 5.689 5.689 -0.000 -0.377 215 O 2 6.000 2.622 2.622 0.000 0.755 216 O 2 6.000 2.623 2.623 0.000 0.755 217 Cu 1 11.000 5.689 5.689 -0.000 -0.378 218 Cu 1 11.000 5.689 5.689 -0.000 -0.379 219 Cu 1 11.000 5.689 5.689 -0.000 -0.378 220 Cu 1 11.000 5.689 5.689 -0.000 -0.379 221 O 2 6.000 2.623 2.623 0.000 0.754 222 O 2 6.000 2.623 2.623 -0.000 0.754 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 -0.000 -0.378 225 Cu 1 11.000 5.689 5.689 -0.000 -0.378 226 Cu 1 11.000 5.689 5.689 -0.000 -0.378 227 O 2 6.000 2.623 2.623 0.000 0.754 228 O 2 6.000 2.623 2.623 -0.000 0.755 229 Cu 1 11.000 5.689 5.689 -0.000 -0.378 230 Cu 1 11.000 5.689 5.689 -0.000 -0.377 231 Cu 1 11.000 5.689 5.689 -0.000 -0.377 232 Cu 1 11.000 5.689 5.689 -0.000 -0.377 233 O 2 6.000 2.623 2.623 0.000 0.755 234 O 2 6.000 2.622 2.622 -0.000 0.755 235 Cu 1 11.000 5.689 5.689 -0.000 -0.378 236 Cu 1 11.000 5.689 5.689 0.000 -0.378 237 Cu 1 11.000 5.689 5.689 -0.000 -0.378 238 Cu 1 11.000 5.689 5.689 -0.000 -0.377 239 O 2 6.000 2.623 2.623 0.000 0.754 240 O 2 6.000 2.623 2.623 0.000 0.754 241 Cu 1 11.000 5.689 5.689 -0.000 -0.377 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.689 5.689 -0.000 -0.377 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.623 2.623 0.000 0.754 246 O 2 6.000 2.622 2.622 -0.000 0.755 247 Cu 1 11.000 5.689 5.689 -0.000 -0.377 248 Cu 1 11.000 5.689 5.689 -0.000 -0.377 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.623 2.623 -0.000 0.754 252 O 2 6.000 2.622 2.622 -0.000 0.755 253 Cu 1 11.000 5.688 5.688 -0.000 -0.377 254 Cu 1 11.000 5.689 5.689 -0.000 -0.377 255 Cu 1 11.000 5.689 5.689 0.000 -0.377 256 Cu 1 11.000 5.688 5.688 -0.000 -0.377 257 O 2 6.000 2.622 2.622 0.000 0.755 258 O 2 6.000 2.622 2.622 0.000 0.755 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.377 261 Cu 1 11.000 5.689 5.689 -0.000 -0.377 262 Cu 1 11.000 5.688 5.688 -0.000 -0.377 263 O 2 6.000 2.623 2.623 0.000 0.754 264 O 2 6.000 2.622 2.622 0.000 0.755 265 Cu 1 11.000 5.688 5.688 -0.000 -0.377 266 Cu 1 11.000 5.688 5.688 0.000 -0.377 267 Cu 1 11.000 5.689 5.689 -0.000 -0.377 268 Cu 1 11.000 5.688 5.688 0.000 -0.377 269 O 2 6.000 2.622 2.622 0.000 0.755 270 O 2 6.000 2.622 2.622 0.000 0.755 271 Cu 1 11.000 5.688 5.688 -0.000 -0.377 272 Cu 1 11.000 5.689 5.689 0.000 -0.377 273 Cu 1 11.000 5.688 5.688 -0.000 -0.377 274 Cu 1 11.000 5.689 5.689 0.000 -0.377 275 O 2 6.000 2.622 2.622 0.000 0.755 276 O 2 6.000 2.623 2.623 0.000 0.755 277 Cu 1 11.000 5.688 5.688 -0.000 -0.377 278 Cu 1 11.000 5.688 5.688 0.000 -0.376 279 Cu 1 11.000 5.689 5.689 -0.000 -0.377 280 Cu 1 11.000 5.688 5.688 -0.000 -0.377 281 O 2 6.000 2.622 2.622 -0.000 0.755 282 O 2 6.000 2.622 2.622 0.000 0.755 283 Cu 1 11.000 5.688 5.688 -0.000 -0.377 284 Cu 1 11.000 5.688 5.688 0.000 -0.375 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.377 287 O 2 6.000 2.622 2.622 0.000 0.756 288 O 2 6.000 2.622 2.622 0.000 0.755 289 Cu 1 11.000 5.689 5.689 -0.000 -0.377 290 Cu 1 11.000 5.689 5.689 -0.000 -0.378 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.689 5.689 -0.000 -0.378 293 O 2 6.000 2.622 2.622 0.000 0.755 294 O 2 6.000 2.623 2.623 0.000 0.755 295 Cu 1 11.000 5.689 5.689 -0.000 -0.378 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.689 5.689 -0.000 -0.378 299 O 2 6.000 2.622 2.622 0.000 0.755 300 O 2 6.000 2.623 2.623 -0.000 0.755 301 Cu 1 11.000 5.689 5.689 -0.000 -0.377 302 Cu 1 11.000 5.688 5.688 0.000 -0.377 303 Cu 1 11.000 5.688 5.688 -0.000 -0.377 304 Cu 1 11.000 5.688 5.688 -0.000 -0.377 305 O 2 6.000 2.622 2.622 0.000 0.756 306 O 2 6.000 2.622 2.622 0.000 0.755 307 Cu 1 11.000 5.689 5.689 -0.000 -0.378 308 Cu 1 11.000 5.689 5.689 -0.000 -0.378 309 Cu 1 11.000 5.689 5.689 -0.000 -0.377 310 Cu 1 11.000 5.689 5.689 -0.000 -0.377 311 O 2 6.000 2.622 2.622 0.000 0.756 312 O 2 6.000 2.622 2.622 -0.000 0.755 313 Cu 1 11.000 5.689 5.689 -0.000 -0.378 314 Cu 1 11.000 5.689 5.689 -0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.378 316 Cu 1 11.000 5.689 5.689 -0.000 -0.377 317 O 2 6.000 2.623 2.623 -0.000 0.755 318 O 2 6.000 2.623 2.623 -0.000 0.754 319 Cu 1 11.000 5.689 5.689 -0.000 -0.378 320 Cu 1 11.000 5.689 5.689 -0.000 -0.378 321 Cu 1 11.000 5.689 5.689 0.000 -0.377 322 Cu 1 11.000 5.689 5.689 -0.000 -0.378 323 O 2 6.000 2.623 2.623 0.000 0.755 324 O 2 6.000 2.623 2.623 -0.000 0.755 325 Cu 1 11.000 5.689 5.689 -0.000 -0.377 326 Cu 1 11.000 5.689 5.689 -0.000 -0.377 327 Cu 1 11.000 5.688 5.688 0.000 -0.376 328 Cu 1 11.000 5.689 5.689 -0.000 -0.377 329 O 2 6.000 2.622 2.622 -0.000 0.756 330 O 2 6.000 2.622 2.622 0.000 0.755 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 -0.000 -0.378 333 Cu 1 11.000 5.688 5.688 -0.000 -0.376 334 Cu 1 11.000 5.689 5.689 -0.000 -0.378 335 O 2 6.000 2.622 2.622 0.000 0.755 336 O 2 6.000 2.623 2.623 -0.000 0.755 337 Cu 1 11.000 5.689 5.689 -0.000 -0.378 338 Cu 1 11.000 5.689 5.689 -0.000 -0.379 339 Cu 1 11.000 5.689 5.689 -0.000 -0.377 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.622 2.622 0.000 0.755 342 O 2 6.000 2.623 2.623 -0.000 0.755 343 Cu 1 11.000 5.689 5.689 -0.000 -0.378 344 Cu 1 11.000 5.689 5.689 -0.000 -0.378 345 Cu 1 11.000 5.688 5.688 -0.000 -0.377 346 Cu 1 11.000 5.688 5.688 0.000 -0.377 347 O 2 6.000 2.622 2.622 -0.000 0.755 348 O 2 6.000 2.623 2.623 0.000 0.755 349 Cu 1 11.000 5.689 5.689 -0.000 -0.377 350 Cu 1 11.000 5.688 5.688 0.000 -0.376 351 Cu 1 11.000 5.688 5.688 0.000 -0.376 352 Cu 1 11.000 5.689 5.689 -0.000 -0.377 353 O 2 6.000 2.623 2.623 0.000 0.755 354 O 2 6.000 2.622 2.622 0.000 0.755 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.689 5.689 -0.000 -0.377 358 Cu 1 11.000 5.689 5.689 -0.000 -0.378 359 O 2 6.000 2.622 2.622 0.000 0.755 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 -0.000 -0.378 362 Cu 1 11.000 5.688 5.688 0.000 -0.377 363 Cu 1 11.000 5.688 5.688 0.000 -0.376 364 Cu 1 11.000 5.688 5.688 0.000 -0.376 365 O 2 6.000 2.622 2.622 0.000 0.755 366 O 2 6.000 2.623 2.623 0.000 0.754 367 Cu 1 11.000 5.689 5.689 -0.000 -0.377 368 Cu 1 11.000 5.688 5.688 0.000 -0.375 369 Cu 1 11.000 5.688 5.688 0.000 -0.376 370 Cu 1 11.000 5.688 5.688 0.000 -0.376 371 O 2 6.000 2.622 2.622 0.000 0.755 372 O 2 6.000 2.622 2.622 0.000 0.756 373 Cu 1 11.000 5.688 5.688 0.000 -0.376 374 Cu 1 11.000 5.687 5.687 0.000 -0.374 375 Cu 1 11.000 5.689 5.689 0.000 -0.377 376 Cu 1 11.000 5.688 5.688 0.000 -0.377 377 O 2 6.000 2.622 2.622 0.000 0.755 378 O 2 6.000 2.622 2.622 0.000 0.756 379 Cu 1 11.000 5.688 5.688 0.000 -0.376 380 Cu 1 11.000 5.687 5.687 0.000 -0.374 381 Cu 1 11.000 5.688 5.688 0.000 -0.377 382 Cu 1 11.000 5.688 5.688 0.000 -0.376 383 O 2 6.000 2.622 2.622 0.000 0.755 384 O 2 6.000 2.622 2.622 0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.724 124 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.724 148 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.724 212 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.724 284 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.724 374 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.724 380 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.724 124 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.724 148 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.724 212 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.724 284 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.724 374 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.724 380 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.634146664548098 -------- Informations at step = 11 ------------ Optimization Method = BFGS Total Energy = -14340.6341466645 Internal Pressure [bar] = -852.4221776494 Real energy change = -0.0504728574 Predicted change in energy = -0.0004682330 Scaling factor = 0.0000000000 Step size = 0.0056363380 Trust radius = 0.3779452266 Decrease in energy = NO Used time = 2076.408 Convergence check : Max. step size = 0.0056363380 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0007901506 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0034038160 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0004726209 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -952.4221776494 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 12 -------------------------- CELL| Volume [angstrom^3]: 4809.058 CELL| Vector a [angstrom]: 16.877 0.000 0.000 |a| = 16.877 CELL| Vector b [angstrom]: -0.005 16.882 0.000 |b| = 16.882 CELL| Vector c [angstrom]: 0.005 0.002 16.879 |c| = 16.879 CELL| Angle (b,c), alpha [degree]: 89.995 CELL| Angle (a,c), beta [degree]: 89.982 CELL| Angle (a,b), gamma [degree]: 90.016 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 411495 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2415463 PW_GRID| Information for grid number 53 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3220E-02 Volume (a.u.^3) 32453.1347 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 54 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1878E-01 Volume (a.u.^3) 32453.1347 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 55 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8695E-01 Volume (a.u.^3) 32453.1347 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 56 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5071 Volume (a.u.^3) 32453.1347 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 53 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 54 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 55 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 56 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00020000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 14.5 0.00010812 -14340.2358405358 -1.43E+04 2 OT LS 0.60E+00 6.0 -14340.3246886843 3 OT CG 0.60E+00 13.4 0.00008673 -14340.5110883708 -2.75E-01 4 OT LS 0.13E+01 6.8 -14340.6126752250 5 OT CG 0.13E+01 14.4 0.00019673 -14340.5676123723 -5.65E-02 6 OT LS 0.22E+00 6.8 -14337.6770662994 7 OT CG 0.22E+00 14.4 0.00007053 -14340.6130375698 -4.54E-02 8 OT LS 0.57E-01 6.8 -14340.5843577792 9 OT CG 0.57E-01 14.5 0.00006527 -14340.6064211508 6.62E-03 10 OT LS 0.15E-01 6.7 -14340.6004336333 11 OT CG 0.15E-01 15.6 0.00006402 -14340.6048538747 1.57E-03 12 OT LS 0.42E-02 6.7 -14340.6033269391 13 OT CG 0.42E-02 14.5 0.00006368 -14340.6044415979 4.12E-04 14 OT LS 0.11E-02 8.6 -14340.6040322112 15 OT CG 0.11E-02 14.4 0.00006360 -14340.6043301469 1.11E-04 16 OT LS 0.31E-03 6.7 -14340.6042189092 17 OT CG 0.31E-03 14.3 0.00006357 -14340.6042997959 3.04E-05 18 OT LS 0.85E-04 6.7 -14340.6042694607 19 OT CG 0.85E-04 14.4 0.00006356 -14340.6042915139 8.28E-06 20 OT LS 0.23E-04 6.8 -14340.6042832332 21 OT CG 0.23E-04 14.5 0.00006356 -14340.6042892528 2.26E-06 22 OT LS 0.64E-05 6.7 -14340.6042869917 23 OT CG 0.64E-05 15.8 0.00006356 -14340.6042886354 6.17E-07 24 OT LS 0.17E-05 6.7 -14340.6042880179 25 OT CG 0.17E-05 14.3 0.00006356 -14340.6042884668 1.69E-07 26 OT LS 0.47E-06 6.7 -14340.6042882982 27 OT CG 0.47E-06 14.4 0.00006356 -14340.6042884207 4.60E-08 28 OT LS 0.13E-06 6.8 -14340.6042883747 29 OT CG 0.13E-06 14.3 0.00006356 -14340.6042884081 1.26E-08 30 OT LS 0.35E-07 6.7 -14340.6042883956 31 OT CG 0.35E-07 14.4 0.00006356 -14340.6042884047 3.43E-09 32 OT LS 0.97E-08 6.7 -14340.6042884013 33 OT CG 0.97E-08 15.6 0.00006356 -14340.6042884038 9.42E-10 34 OT LS 0.26E-08 6.7 -14340.6042884028 35 OT CG 0.26E-08 14.3 0.00006356 -14340.6042884035 2.55E-10 36 OT LS 0.72E-09 6.8 -14340.6042884033 37 OT CG 0.72E-09 14.5 0.00006356 -14340.6042884034 7.09E-11 38 OT LS 0.20E-09 6.7 -14340.6042884034 39 OT CG 0.20E-09 14.5 0.00006356 -14340.6042884034 1.82E-11 40 OT LS 0.55E-10 6.8 -14340.6042884034 41 OT CG 0.55E-10 16.1 0.00006356 -14340.6042884034 5.46E-12 42 OT LS 0.11E-09 6.8 -14340.6042884034 43 OT CG 0.11E-09 14.3 0.00006356 -14340.6042884034 9.09E-12 44 OT LS 0.32E-10 6.7 -14340.6042884034 45 OT CG 0.32E-10 14.4 0.00006356 -14340.6042884034 5.46E-12 46 OT LS 0.65E-10 6.8 -14340.6042884034 47 OT CG 0.65E-10 14.3 0.00006356 -14340.6042884034 3.64E-12 48 OT LS 0.22E-10 6.7 -14340.6042884034 49 OT CG 0.22E-10 14.3 0.00006356 -14340.6042884034 5.46E-12 50 OT LS 0.16E-10 6.7 -14340.6042884034 51 OT CG 0.16E-10 14.3 0.00006356 -14340.6042884034 -1.82E-12 52 OT LS 0.32E-10 6.7 -14340.6042884034 53 OT CG 0.32E-10 14.5 0.00006356 -14340.6042884034 1.82E-12 54 OT LS 0.64E-10 6.7 -14340.6042884034 55 OT CG 0.64E-10 14.3 0.00006356 -14340.6042884034 9.09E-12 56 OT LS 0.22E-10 6.7 -14340.6042884034 57 OT CG 0.22E-10 16.0 0.00006356 -14340.6042884034 1.82E-12 58 OT LS 0.43E-10 6.7 -14340.6042884034 59 OT CG 0.43E-10 14.3 0.00006356 -14340.6042884034 5.46E-12 60 OT LS 0.20E-10 6.7 -14340.6042884034 61 OT CG 0.20E-10 14.4 0.00006356 -14340.6042884034 -1.82E-12 62 OT LS 0.40E-10 6.8 -14340.6042884034 63 OT CG 0.40E-10 14.4 0.00006356 -14340.6042884034 5.46E-12 64 OT LS 0.80E-10 6.7 -14340.6042884034 65 OT CG 0.80E-10 14.4 0.00006356 -14340.6042884034 9.09E-12 66 OT LS 0.21E-10 6.8 -14340.6042884034 67 OT CG 0.21E-10 14.4 0.00006356 -14340.6042884034 1.82E-12 68 OT LS 0.41E-10 6.8 -14340.6042884034 69 OT CG 0.41E-10 14.3 0.00006356 -14340.6042884034 5.46E-12 70 OT LS 0.83E-10 6.7 -14340.6042884034 71 OT CG 0.83E-10 14.5 0.00006356 -14340.6042884033 7.28E-12 72 OT LS 0.24E-10 6.7 -14340.6042884033 73 OT CG 0.24E-10 14.4 0.00006356 -14340.6042884033 1.82E-12 74 OT LS 0.49E-10 6.7 -14340.6042884033 75 OT CG 0.49E-10 15.5 0.00006356 -14340.6042884033 3.64E-12 76 OT LS 0.98E-10 8.4 -14340.6042884033 77 OT CG 0.98E-10 14.3 0.00006356 -14340.6042884033 9.09E-12 78 OT LS 0.25E-10 6.7 -14340.6042884033 79 OT CG 0.25E-10 14.5 0.00006356 -14340.6042884033 3.64E-12 80 OT LS 0.51E-10 6.7 -14340.6042884033 81 OT CG 0.51E-10 14.6 0.00006356 -14340.6042884033 3.64E-12 82 OT LS 0.17E-10 6.7 -14340.6042884033 83 OT CG 0.17E-10 15.5 0.00006356 -14340.6042884033 1.82E-12 84 OT LS 0.33E-10 6.7 -14340.6042884033 85 OT CG 0.33E-10 14.4 0.00006356 -14340.6042884033 1.82E-12 86 OT LS 0.67E-10 6.7 -14340.6042884033